Miquel Solà
0000-0002-1917-7450
Websites:
Curriculum vitae
Other IDs:
ResearcherID: A-6155-2009
Scopus Author ID: 7101669544
Publications
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A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions: Journal of Chemical Theory and Computation 2013
Garcia-Borras, Marc and Sola, Miquel and Lauvergnat, David and Reis, Heribert and Luis, Josep M. and Kirtman, Bernard, (2013). "A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions", Journal of Chemical Theory and Computation, vol. 9, no. 1, pp. 520-532 -
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Electrochemical control of the regioselectivity in the exohedral functionalization of C-60: the role of aromaticity: Chemical Communications 2013
Garcia-Borras, Marc and Osuna, Silvia and Swart, Marcel and Luis, Josep M. and Sola, Miquel, (2013). "Electrochemical control of the regioselectivity in the exohedral functionalization of C-60: the role of aromaticity", Chemical Communications, vol. 49, no. 12, pp. 1220-1222 -
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Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases: Rsc Advances 2013
Zanuy, David and Teixeira-Dias, Bruno and del Valle, Luis J. and Poater, Jordi and Sola, Miquel and Aleman, Carlos, (2013). "Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases", Rsc Advances, vol. 3, no. 8, pp. 2639-2649 -
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An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions: Journal of the Mexican Chemical Society 2012
Poater, Jordi and Swart, Marcel and Sola, Miquel, (2012). "An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions", Journal of the Mexican Chemical Society, vol. 56, no. 3, pp. 311-315 -
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Direct Detection of Key Intermediates in Rhodium(I)-Catalyzed [2+2+2] Cycloadditions of Alkynes by ESI-MS: Chemistry-a European Journal 2012
Parera, Magda and Dachs, Anna and Sola, Miquel and Pla-Quintana, Anna and Roglans, Anna, (2012). "Direct Detection of Key Intermediates in Rhodium(I)-Catalyzed [2+2+2] Cycloadditions of Alkynes by ESI-MS", Chemistry-a European Journal, vol. 18, no. 41, pp. 13097-13107 -
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Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides: Journal of Chemical Theory and Computation 2012
Garcia-Borras, Marc and Sola, Miguel and Luis, Josep M. and Kirtman, Bernard, (2012). "Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides", Journal of Chemical Theory and Computation, vol. 8, no. 8, pp. 2688-2697 -
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Full Exploration of the Diels-Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster: Chemistry-a European Journal 2012
Osuna, Sillvia and Valencia, Ramon and Rodriguez-Fortea, Antonio and Swart, Marcel and Sola, Miquel and Poblet, Josep M., (2012). "Full Exploration of the Diels-Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster", Chemistry-a European Journal, vol. 18, no. 29, pp. 8944-8956 -
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Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm: Physical Chemistry Chemical Physics 2012
Islas, Rafael and Poater, Jordi and Matito, Eduard and Sola, Miquel, (2012). "Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm", Physical Chemistry Chemical Physics, vol. 14, no. 43, pp. 14850-14859 -
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On the electronic structure of second generation Hoveyda-Grubbs alkene metathesis precursors: Computational and Theoretical Chemistry 2012
Nunez-Zarur, Francisco and Poater, Jordi and Rodriguez-Santiago, Luis and Solans-Monfort, Xavier and Sola, Miguel and Sodupe, Mariona, (2012). "On the electronic structure of second generation Hoveyda-Grubbs alkene metathesis precursors", Computational and Theoretical Chemistry, vol. 996, pp. 57-67 -
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Product formation in the Prato reaction on Sc3N@D-5h-C-80: preference for [5,6]-bonds, and not pyracylenic bonds: Chemical Communications 2012
Osuna, Silvia and Rodriguez-Fortea, Antonio and Poblet, Josep M. and Sola, Miquel and Swart, Marcel, (2012). "Product formation in the Prato reaction on Sc3N@D-5h-C-80: preference for [5,6]-bonds, and not pyracylenic bonds", Chemical Communications, vol. 48, no. 19, pp. 2486-2488 -
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Properties of poly(3-halidethiophene)s: Physical Chemistry Chemical Physics 2012
Casanovas, Jordi and Aradilla, David and Poater, Jordi and Sola, Miquel and Estrany, Francesc and Aleman, Carlos, (2012). "Properties of poly(3-halidethiophene)s", Physical Chemistry Chemical Physics, vol. 14, no. 28, pp. 10050-10062 -
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The Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity: Chemistry-a European Journal 2012
Garcia-Borras, Marc and Osuna, Silvia and Luis, Josep M. and Swart, Marcel and Sola, Miquel, (2012). "The Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity", Chemistry-a European Journal, vol. 18, no. 23, pp. 7141-7154 -
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The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes: Journal of Chemical Theory and Computation 2012
Garcia-Borras, Marc and Romero-Rivera, Adrian and Osuna, Silvia and Luis, Josep M. and Swart, Marcel and Sola, Miquel, (2012). "The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes", Journal of Chemical Theory and Computation, vol. 8, no. 5, pp. 1671-1683 -
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The linear response kernel of conceptual DFT as a measure of aromaticity: Physical Chemistry Chemical Physics 2012
Sablon, Nick and De Proft, Frank and Sola, Miquel and Geerlings, Paul, (2012). "The linear response kernel of conceptual DFT as a measure of aromaticity", Physical Chemistry Chemical Physics, vol. 14, no. 11, pp. 3960-3967 -
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A Dissected Ring Current Model for Assessing Magnetic Aromaticity: A General Approach for both Organic and Inorganic Rings: Journal of Computational Chemistry 2011
Foroutan-Nejad, C and Shahbazian, S and Feixas, F and Rashidi-Ranjbar, P and Sola, M, (2011). "A Dissected Ring Current Model for Assessing Magnetic Aromaticity: A General Approach for both Organic and Inorganic Rings", Journal of Computational Chemistry, vol. 32, no. 11, pp. 2422-2431 -
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A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory: Chemical Communications 2011
Solomon, SA and Bickelhaupt, FM and Layfield, RA and Nilsson, M and Poater, J and Sola, M, (2011). "A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory", Chemical Communications, vol. 47, no. 21, pp. 6162-6164 -
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A multi-scale approach to spin crossover in Fe(II) compounds: Physical Chemistry Chemical Physics 2011
Swart, M and Guell, M and Sola, M, (2011). "A multi-scale approach to spin crossover in Fe(II) compounds", Physical Chemistry Chemical Physics, vol. 13, no. 22, pp. 10449-10456 -
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Ab Initio Design of Chelating Ligands Relevant to Alzheimer's Disease: Influence of Metalloaromaticity: Journal of Physical Chemistry a 2011
Rimola, Albert and Ali-Torres, Jorge and Rodriguez-Rodriguez, Cristina and Poater, Jordi and Matito, Eduard and Sola, Miguel and Sodupe, Mariona, (2011). "Ab Initio Design of Chelating Ligands Relevant to Alzheimer's Disease: Influence of Metalloaromaticity", Journal of Physical Chemistry a, vol. 115, no. 45, pp. 12659-12666 -
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All-metal aromatic clusters M(4)(2-) (M = B, Al, and Ga). Are pi-electrons distortive or not?: Physical Chemistry Chemical Physics 2011
Poater, Jordi and Feixas, Ferran and Bickelhaupt, F. Matthias and Sola, Miquel, (2011). "All-metal aromatic clusters M(4)(2-) (M = B, Al, and Ga). Are pi-electrons distortive or not?", Physical Chemistry Chemical Physics, vol. 13, no. 46, pp. 20673-20681 -
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An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach: Journal of Organic Chemistry 2011
El-Hamdi, Majid and Tiznado, William and Poater, Jordi and Sola, Miquel, (2011). "An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach", Journal of Organic Chemistry, vol. 76, no. 21, pp. 8913-8921 -
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Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles: Journal of Physical Chemistry a 2011
Curutchet, Carles and Poater, Jordi and Sola, Miquel and Elguero, Jose, (2011). "Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles", Journal of Physical Chemistry a, vol. 115, no. 30, pp. 8571-8577 -
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Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character: Theoretical Chemistry Accounts 2011
Feixas, F and Matito, E and Duran, M and Poater, J and Sola, M, (2011). "Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character", Theoretical Chemistry Accounts, vol. 128, no. 4-6, pp. 419-431 -
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Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character: Abstracts of Papers of the American Chemical Society 2011
Poater, J and Feixas, F and Matito, E and Duran, M and Sola, M, (2011). "Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character", Abstracts of Papers of the American Chemical Society, vol. 241 -
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Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine: Soft Matter 2011
Teixeira-Dias, Bruno and Zanuy, David and Poater, Jordi and Sola, Miquel and Estrany, Francesc and del Valle, Luis J. and Aleman, Carlos, (2011). "Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine", Soft Matter, vol. 7, no. 21, pp. 9922-9932 -
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Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine: Soft Matter 2011
Teixeira-Dias, Bruno and Zanuy, David and Poater, Jordi and Sola, Miquel and Estrany, Francesc and del Valle, Luis J. and Aleman, Carlos, (2011). "Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine", Soft Matter, vol. 7, no. 21, pp. 9922-9932 -
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DFT Study of Thermal 1,3-Dipolar Cycloaddition Reactions between Alkynyl Metal(0) Fischer Carbene Complexes and 3H-1,2-Dithiole-3-thione Derivatives: Organometallics 2011
Andrada, DM and Granados, AM and Sola, M and Fernandez, I, (2011). "DFT Study of Thermal 1,3-Dipolar Cycloaddition Reactions between Alkynyl Metal(0) Fischer Carbene Complexes and 3H-1,2-Dithiole-3-thione Derivatives", Organometallics, vol. 30, no. 3, pp. 466-476 -
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Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes: Journal of Physical Chemistry a 2011
Osuna, S and Swart, M and Sola, M, (2011). "Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes", Journal of Physical Chemistry a, vol. 115, no. 15, pp. 3491-3496 -
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Electron Delocalization in Organic Chemistry: Current Organic Chemistry 2011
Matito, Eduard and Prof Sola, (2011). "Electron Delocalization in Organic Chemistry", Current Organic Chemistry, vol. 15, no. 20, pp. 3554 -
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Electron Localization Function at the Correlated Level: A Natural Orbital Formulation (vol 6, pg 2736, 2010): Journal of Chemical Theory and Computation 2011
Feixas, F and Matito, E and Duran, M and Sola, M and Silvi, B, (2011). "Electron Localization Function at the Correlated Level: A Natural Orbital Formulation (vol 6, pg 2736, 2010)", Journal of Chemical Theory and Computation, vol. 7, no. 4, pp. 1231 -
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Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds: Physical Chemistry Chemical Physics 2011
Feixas, Ferran and Vandenbussche, Jelle and Bultinck, Patrick and Matito, Eduard and Sola, Miquel, (2011). "Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds", Physical Chemistry Chemical Physics, vol. 13, no. 46, pp. 20690-20703 -
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Inter- and Intramolecular Dispersion Interactions: Journal of Computational Chemistry 2011
Swart, M and Sola, M and Bickelhaupt, FM, (2011). "Inter- and Intramolecular Dispersion Interactions", Journal of Computational Chemistry, vol. 32, no. 6, pp. 1117-1127 -
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Intramolecular [2+2+2] Cycloaddition Reactions of Yne-ene-yne and Yne-yne-ene Enediynes Catalysed by Rh(I): Experimental and Theoretical Mechanistic Studies: Chemistry-a European Journal 2011
Dachs, Anna and Pla-Quintana, Anna and Parella, Teodor and Sola, Miquel and Roglans, Anna, (2011). "Intramolecular [2+2+2] Cycloaddition Reactions of Yne-ene-yne and Yne-yne-ene Enediynes Catalysed by Rh(I): Experimental and Theoretical Mechanistic Studies", Chemistry-a European Journal, vol. 17, no. 51, pp. 14493-14507 -
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Measuring electron sharing between atoms in first-principle simulations: Theoretical Chemistry Accounts 2011
La Penna, Giovanni and Furlan, Sara and Sola, Miquel, (2011). "Measuring electron sharing between atoms in first-principle simulations", Theoretical Chemistry Accounts, vol. 130, no. 1, pp. 27-36 -
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New Ru(II) Complexes Containing Oxazoline Ligands As Epoxidation Catalysts. Influence of the Substituents on the Catalytic Performance: Inorganic Chemistry 2011
Serrano, I and Lopez, MI and Ferrer, I and Poater, A and Parella, T and Fontrodona, X and Sola, M and Llobet, A and Rodriguez, M and Romero, I, (2011). "New Ru(II) Complexes Containing Oxazoline Ligands As Epoxidation Catalysts. Influence of the Substituents on the Catalytic Performance", Inorganic Chemistry, vol. 50, no. 13, pp. 6044-6054 -
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Nuclear Shieldings with the SSB-D Functional: Journal of Physical Chemistry a 2011
Armangue, L and Sola, M and Swart, M, (2011). "Nuclear Shieldings with the SSB-D Functional", Journal of Physical Chemistry a, vol. 115, no. 7, pp. 1250-1256 -
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Nucleophilic Aryl Fluorination and Aryl Halide Exchange Mediated by a Cu(I)/Cu(III) Catalytic Cycle: Journal of the American Chemical Society 2011
Casitas, Alicia and Canta, Merce and Sola, Miguel and Costas, Miguel and Ribas, Xavi, (2011). "Nucleophilic Aryl Fluorination and Aryl Halide Exchange Mediated by a Cu(I)/Cu(III) Catalytic Cycle", Journal of the American Chemical Society, vol. 133, no. 48, pp. 19386-19392 -
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Open-shell spherical aromaticity: the 2N(2)+2N+1 (with S = N+1/2) rule: Chemical Communications 2011
Poater, Jordi and Sola, Miquel, (2011). "Open-shell spherical aromaticity: the 2N(2)+2N+1 (with S = N+1/2) rule", Chemical Communications, vol. 47, no. 42, pp. 11647-11649 -
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Organomagnesium clusters: Structure, stability, and bonding in archetypal models: Journal of Organometallic Chemistry 2011
Jimenez-Halla, J. Oscar C. and Bickelhaupt, F. Matthias and Sola, Miquel, (2011). "Organomagnesium clusters: Structure, stability, and bonding in archetypal models", Journal of Organometallic Chemistry, vol. 696, no. 25, pp. 4104-4111 -
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Performance of 3D-Space-Based Atoms-in-Molecules Methods for Electronic Delocalization Aromaticity Indices: Journal of Computational Chemistry 2011
Heyndrickx, W and Salvador, P and Bultinck, P and Sola, M and Matito, E, (2011). "Performance of 3D-Space-Based Atoms-in-Molecules Methods for Electronic Delocalization Aromaticity Indices", Journal of Computational Chemistry, vol. 32, no. 3, pp. 386-395 -
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RhCl(PPh3)(3)-Catalyzed Intramolecular Cycloaddition of Enediynes: The Nature of the Tether and Substituents Controls the Reaction Mechanism: Organometallics 2011
Dachs, A and Roglans, A and Sola, M, (2011). "RhCl(PPh3)(3)-Catalyzed Intramolecular Cycloaddition of Enediynes: The Nature of the Tether and Substituents Controls the Reaction Mechanism", Organometallics, vol. 30, no. 11, pp. 3151-3159 -
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Routes of pi-Electron Delocalization in 4-Substituted-1,2-benzoquinones: Journal of Organic Chemistry 2011
Szatylowicz, H and Krygowski, TM and Palusiak, M and Poater, J and Sola, M, (2011). "Routes of pi-Electron Delocalization in 4-Substituted-1,2-benzoquinones", Journal of Organic Chemistry, vol. 76, no. 2, pp. 550-556 -
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The reactivity of endohedral fullerenes. What can be learnt from computational studies?: Physical Chemistry Chemical Physics 2011
Osuna, S and Swart, M and Sola, M, (2011). "The reactivity of endohedral fullerenes. What can be learnt from computational studies?", Physical Chemistry Chemical Physics, vol. 13, no. 9, pp. 3585-3603 -
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A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity: JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2010
FEIXAS, F and JIMENEZ-HALLA, JOC and MATITO, E and POATER, J and SOLA, M, (2010). "A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 6, no. 4, pp. 1118-1130 -
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Computational methods to predict the reactivity of nanoparticles through structure-property relationships: EXPERT OPINION ON DRUG DELIVERY 2010
POATER, A and SALINER, AG and SOLA, M and CAVALLO, L and WORTH, AP, (2010). "Computational methods to predict the reactivity of nanoparticles through structure-property relationships", EXPERT OPINION ON DRUG DELIVERY, vol. 7, no. 3, pp. 295-305 -
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Density Functional Calculations of E2 and S(N)2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy: Journal of Chemical Theory and Computation 2010
Swart, M and Sola, M and Bickelhaupt, M, (2010). "Density Functional Calculations of E2 and S(N)2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy", Journal of Chemical Theory and Computation, vol. 6, no. 10, pp. 3145-3152 -
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Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinson's Catalyst, RhCl(PPh3)(3): ORGANOMETALLICS 2010
DACHS, A and OSUNA, S and ROGLANS, A and SOLA, M, (2010). "Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinson's Catalyst, RhCl(PPh3)(3)", ORGANOMETALLICS, vol. 29, no. 3, pp. 562-569 -
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E2 and S(N)2 Reactions of X- + CH3CH2X (X = F, Cl); an ab Initio and OFT Benchmark Study (vol 4, pg 929, 2008): JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2010
BENTO, AP and SOLA, M and BICKELHAUPT, FM, (2010). "E2 and S(N)2 Reactions of X- + CH3CH2X (X = F, Cl); an ab Initio and OFT Benchmark Study (vol 4, pg 929, 2008)", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 6, no. 4, pp. 1445 -
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Electron Localization Function at the Correlated Level: A Natural Orbital Formulation: Journal of Chemical Theory and Computation 2010
Feixas, F and Matito, E and Duran, M and Sola, M and Silvi, B, (2010). "Electron Localization Function at the Correlated Level: A Natural Orbital Formulation", Journal of Chemical Theory and Computation, vol. 6, no. 9, pp. 2736-2742 -
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Ene reactions between two alkynes? Doors open to thermally induced cycloisomerization of macrocyclic triynes and enediynes: CHEMICAL COMMUNICATIONS 2010
GONZALEZ, I and PLA-QUINTANA, A and ROGLANS, A and DACHS, A and SOLA, M and PARELLA, T and FARJAS, J and ROURA, P and LLOVERAS, V and VIDAL-GANCEDO, J, (2010). "Ene reactions between two alkynes? Doors open to thermally induced cycloisomerization of macrocyclic triynes and enediynes", CHEMICAL COMMUNICATIONS, vol. 46, no. 17, pp. 2944-2946 -
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Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects: JOURNAL OF PHYSICAL CHEMISTRY A 2010
POATER, J and CASANOVAS, J and SOLA, M and ALEMAN, C, (2010). "Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 114, no. 2, pp. 1023-1028 -
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Facile C-H Bond Cleavage via a Proton-Coupled Electron Transfer Involving a C-H center dot center dot center dot Cu-II Interaction: Journal of the American Chemical Society 2010
Ribas, X and Calle, C and Poater, A and Casitas, A and Gomez, L and Xifra, R and Parella, T and Benet-Buchholz, J and Schweiger, A and Mitrikas, G and Sola, M and Llobet, A and Stack, TDP, (2010). "Facile C-H Bond Cleavage via a Proton-Coupled Electron Transfer Involving a C-H center dot center dot center dot Cu-II Interaction", Journal of the American Chemical Society, vol. 132, no. 35, pp. 12299-12306 -
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Influence of Confinement on Hydrogen Bond Energy. The Case of the FH center dot center dot center dot NCH Dimer: Journal of Physical Chemistry a 2010
Jablonski, M and Sola, M, (2010). "Influence of Confinement on Hydrogen Bond Energy. The Case of the FH center dot center dot center dot NCH Dimer", Journal of Physical Chemistry a, vol. 114, no. 37, pp. 10253-10260 -
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Mechanism of the Aminolysis of Fischer Alkoxy and Thiocarbene Complexes: A DFT Study: Journal of Organic Chemistry 2010
Andrada, DM and Jimenez-Halla, JOC and Sola, M, (2010). "Mechanism of the Aminolysis of Fischer Alkoxy and Thiocarbene Complexes: A DFT Study", Journal of Organic Chemistry, vol. 75, no. 17, pp. 5821-5836 -
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Molecular mechanism of acid-triggered aryl-halide reductive elimination in well-defined aryl-Cu-III-halide species: Dalton Transactions 2010
Casitas, A and Poater, A and Sola, M and Stahl, SS and Costas, M and Ribas, X, (2010). "Molecular mechanism of acid-triggered aryl-halide reductive elimination in well-defined aryl-Cu-III-halide species", Dalton Transactions, vol. 39, no. 43, pp. 10458-10463 -
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Not All That Has a Negative NICS Is Aromatic: The Case of the H-Bonded Cyclic Trimer of HF: JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2010
ISLAS, R and MARTINEZ-GUAJARDO, G and JIMENEZ-HALLA, JOC and SOLA, M and MERINO, G, (2010). "Not All That Has a Negative NICS Is Aromatic: The Case of the H-Bonded Cyclic Trimer of HF", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 6, no. 4, pp. 1131-1135 -
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On the Mechanism of Action of Fullerene Derivatives in Superoxide Dismutation: CHEMISTRY-A EUROPEAN JOURNAL 2010
OSUNA, S and SWART, M and SOLA, M, (2010). "On the Mechanism of Action of Fullerene Derivatives in Superoxide Dismutation", CHEMISTRY-A EUROPEAN JOURNAL, vol. 16, no. 10, pp. 3207-3214 -
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Patterns of pi-electron delocalization in aromatic and antiaromatic organic compounds in the light of Huckel's 4n+2 rule: Physical Chemistry Chemical Physics 2010
FEIXAS, F and MATITO, E and SOLA, M and POATER, J, (2010). "Patterns of pi-electron delocalization in aromatic and antiaromatic organic compounds in the light of Huckel's 4n+2 rule", Physical Chemistry Chemical Physics, vol. 12, no. 26, pp. 7126-7137 -
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Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination: JOURNAL OF PHYSICAL CHEMISTRY C 2010
OSUNA, S and TORRENT-SUCARRAT, M and SOLA, M and GEERLINGS, P and EWELS, CP and VAN LIER, G, (2010). "Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination", JOURNAL OF PHYSICAL CHEMISTRY C, vol. 114, no. 8, pp. 3340-3345 -
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Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C-60 and Ng(2)@C-60 (Ng=He-Xe) (vol 15, pg 13111, 2009): CHEMISTRY-A EUROPEAN JOURNAL 2010
OSUNA, S and SWART, M and SOLA, M, (2010). "Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C-60 and Ng(2)@C-60 (Ng=He-Xe) (vol 15, pg 13111, 2009)", CHEMISTRY-A EUROPEAN JOURNAL, vol. 16, no. 13, pp. 3878 -
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Spin-State-Corrected Gaussian-Type Orbital Basis Sets: Journal of Physical Chemistry a 2010
SWART, M and GUELL, M and LUIS, JM and SOLA, M, (2010). "Spin-State-Corrected Gaussian-Type Orbital Basis Sets", Journal of Physical Chemistry a, vol. 114, no. 26, pp. 7191-7197 -
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Spin-state splittings of iron(II) complexes with trispyrazolyl ligands: POLYHEDRON 2010
GUELL, M and SOLA, M and SWART, M, (2010). "Spin-state splittings of iron(II) complexes with trispyrazolyl ligands", POLYHEDRON, vol. 29, no. 1, pp. 84-93 -
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Test to evaluate the performance of aromaticity descriptors in all-metal and semimetal clusters: An appraisal of electronic and magnetic indicators of aromaticity: Abstracts of Papers of the American Chemical Society 2010
Poater, J. and Feixas, F. and Jimenez-Halla, J. O. C. and Matito, E. and Sola, M., (2010). "Test to evaluate the performance of aromaticity descriptors in all-metal and semimetal clusters: An appraisal of electronic and magnetic indicators of aromaticity", Abstracts of Papers of the American Chemical Society, vol. 240, pp. 1 -
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Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation Dec-2009
Osuna, S, Swart, M, Baerends, E, Bickelhaupt, F & Solà , M, 2009, 'Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation', ChemPhysChem, vol. 121, no. 17, pp. 9982-2965. -
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A new all-round density functional based on spin states and S(N)2 barriers: JOURNAL OF CHEMICAL PHYSICS 2009
SWART, M and SOLA, M and BICKELHAUPT, FM, (2009). "A new all-round density functional based on spin states and S(N)2 barriers", JOURNAL OF CHEMICAL PHYSICS, vol. 131, no. 9 -
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Alkali Metal Complexes of Silyl-Substituted ansa-(Tris)allyl Ligands: Metal-, Co-Ligand- and Substituent-Dependent Stereochemistry: EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2009
SULWAY, SA and GIRSHFELD, R and SOLOMON, SA and MURYN, CA and POATER, J and SOLA, M and BICKELHAUPT, FM and LAYFIELD, RA, (2009). "Alkali Metal Complexes of Silyl-Substituted ansa-(Tris)allyl Ligands: Metal-, Co-Ligand- and Substituent-Dependent Stereochemistry", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, no. 27, pp. 4157-4167 -
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Chemical bonding and aromaticity in metalloporphyrins(1,2): CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 2009
FEIXAS, F and SOLA, M and SWART, M, (2009). "Chemical bonding and aromaticity in metalloporphyrins(1,2)", CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, vol. 87, no. 7, pp. 1063-1073 -
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Competitive Retro-Cycloaddition Reaction in Fullerene Dimers Connected through Pyrrolidinopyrazolino Rings: JOURNAL OF ORGANIC CHEMISTRY 2009
DELGADO, JL and OSUNA, S and BOUIT, PA and MARTINEZ-ALVAREZ, R and ESPILDORA, E and SOLA, M and MARTIN, N, (2009). "Competitive Retro-Cycloaddition Reaction in Fullerene Dimers Connected through Pyrrolidinopyrazolino Rings", JOURNAL OF ORGANIC CHEMISTRY, vol. 74, no. 21, pp. 8174-8180 -
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Diels-Alder Reaction between Cyclopentadiene and C-60: An Analysis of the Performance of the ONIOM Method for the Study of Chemical Reactivity in Fullerenes and Nanotubes: JOURNAL OF PHYSICAL CHEMISTRY A 2009
OSUNA, S and MORERA, J and CASES, M and MOROKUMA, K and SOLA, M, (2009). "Diels-Alder Reaction between Cyclopentadiene and C-60: An Analysis of the Performance of the ONIOM Method for the Study of Chemical Reactivity in Fullerenes and Nanotubes", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 113, no. 35, pp. 9721-9726 -
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Dotz Benzannulation Reactions: Heteroatom and Substituent Effects in Chromium Fischer Carbene Complexes: CHEMISTRY-A EUROPEAN JOURNAL 2009
JIMENEZ-HALLA, JOC and SOLA, M, (2009). "Dotz Benzannulation Reactions: Heteroatom and Substituent Effects in Chromium Fischer Carbene Complexes", CHEMISTRY-A EUROPEAN JOURNAL, vol. 15, no. 45, pp. 12503-12520 -
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Excess charge delocalization in organic and biological molecules: some theoretical notions: THEORETICAL CHEMISTRY ACCOUNTS 2009
BLANCAFORT, L and DURAN, M and POATER, J and et al., (2009). "Excess charge delocalization in organic and biological molecules: some theoretical notions", THEORETICAL CHEMISTRY ACCOUNTS, vol. 123, no. 1-2, pp. 29-40 -
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H-Bond-Assisted Regioselective (cis-1) Intramolecular Nucleophilic Addition of the Hydroxyl Group to [60]Fullerene: JOURNAL OF ORGANIC CHEMISTRY 2009
IZQUIERDO, M and OSUNA, S and FILIPPONE, S and et al., (2009). "H-Bond-Assisted Regioselective (cis-1) Intramolecular Nucleophilic Addition of the Hydroxyl Group to [60]Fullerene", JOURNAL OF ORGANIC CHEMISTRY, vol. 74, no. 4, pp. 1480-1487 -
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Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation: CHEMPHYSCHEM 2009
OSUNA, S and SWART, M and BAERENDS, EJ and BICKELHAUPT, FM and SOLA, M, (2009). "Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation", CHEMPHYSCHEM, vol. 10, no. 17, pp. 2955-2965 -
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Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Local Aromaticity. II. 1,3-Dihydroxyaryl-2-aldehydes: JOURNAL OF ORGANIC CHEMISTRY 2009
PALUSIAK, M and SIMON, S and SOLA, M, (2009). "Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Local Aromaticity. II. 1,3-Dihydroxyaryl-2-aldehydes", JOURNAL OF ORGANIC CHEMISTRY, vol. 74, no. 5, pp. 2059-2066 -
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Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes: 2nd ChemOnTubes International Conference 2009
OSUNA, S and TORRENT-SUCARRAT, M and EWELS, CP and SOLA, M and GEERLINGS, P and VAN LIER, G, (2009). "Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes", vol. 9, no. 10, pp. 6078-6083 -
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Modeling the Structure-Property Relationships of Nanoneedles: A Journey Toward Nanomedicine: JOURNAL OF COMPUTATIONAL CHEMISTRY 2009
POATER, A and SALINER, AG and CARBO-DORCA, R and et al., (2009). "Modeling the Structure-Property Relationships of Nanoneedles: A Journey Toward Nanomedicine", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 30, no. 2, pp. 275-284 -
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On the Regioselective Intramolecular Nucleophilic Addition of Thiols to C-60: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY 2009
IZQUIERDO, M and OSUNA, S and FILIPPONE, S and MARTIN-DOMENECH, A and SOLA, M and MARTIN, N, (2009). "On the Regioselective Intramolecular Nucleophilic Addition of Thiols to C-60", EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, no. 35, pp. 6231-6238 -
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Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C-60 and Ng(2)@C-60 (Ng = He-Xe): CHEMISTRY-A EUROPEAN JOURNAL 2009
OSUNA, S and SWART, M and SOLA, M, (2009). "Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C-60 and Ng(2)@C-60 (Ng = He-Xe)", CHEMISTRY-A EUROPEAN JOURNAL, vol. 15, no. 47, pp. 13111-13123 -
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Regioselective Intramolecular Nucleophilic Addition of Alcohols to C-60: One-Step Formation of a cis-1 Bicyclic-Fused Fullerene: JOURNAL OF ORGANIC CHEMISTRY 2009
IZQUIERDO, M and OSUNA, S and FILIPPONE, S and MARTIN-DOMENECH, A and SOLA, M and MARTIN, N, (2009). "Regioselective Intramolecular Nucleophilic Addition of Alcohols to C-60: One-Step Formation of a cis-1 Bicyclic-Fused Fullerene", JOURNAL OF ORGANIC CHEMISTRY, vol. 74, no. 16, pp. 6253-6259 -
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Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-, 20-and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies: CHEMISTRY-A EUROPEAN JOURNAL 2009
DACHS, A and TORRENT, A and ROGLANS, A and et al., (2009). "Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-, 20-and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies", CHEMISTRY-A EUROPEAN JOURNAL, vol. 15, no. 21, pp. 5289-5300 -
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Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The Role of Exact Exchange: JOURNAL OF PHYSICAL CHEMISTRY A 2009
GUELL, M and LUIS, JM and RODRIGUEZ-SANTIAGO, L and et al., (2009). "Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The Role of Exact Exchange", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 113, no. 7, pp. 1308-1317 -
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The Diels-Alder Reaction on Endohedral Y3N@C-78: The Importance of the Fullerene Strain Energy: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2009
OSUNA, S and SWART, M and SOLA, M, (2009). "The Diels-Alder Reaction on Endohedral Y3N@C-78: The Importance of the Fullerene Strain Energy", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 131, no. 1, pp. 129-139 -
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The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints: COORDINATION CHEMISTRY REVIEWS 2009
MATITO, E and SOLA, M, (2009). "The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints", COORDINATION CHEMISTRY REVIEWS, vol. 253, no. 5-6, pp. 647-665 -
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The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints: COORDINATION CHEMISTRY REVIEWS 2009
MATITO, E and SOLA, M, (2009). "The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints", COORDINATION CHEMISTRY REVIEWS, vol. 253, no. 5-6, pp. 647-665 -
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Accurate Spin State Energies for 1(st) Row Transition Metal Compounds: EUROBIC 9: PROCEEDINGS OF THE 9TH EUROPEAN BIOLOGICAL INORGANIC CHEMISTRY CONFERENCE 2008
SWART, M and GUELL, M and LUIS, JM and et al., (2008). "Accurate Spin State Energies for 1(st) Row Transition Metal Compounds", EUROBIC 9: PROCEEDINGS OF THE 9TH EUROPEAN BIOLOGICAL INORGANIC CHEMISTRY CONFERENCE, pp. 174 -
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Analysis of Huckel's [4n+2] Rule through Electronic Delocalization Measures: JOURNAL OF PHYSICAL CHEMISTRY A 2008
FEIXAS, F and MATITO, E and SOLA, M and et al., (2008). "Analysis of Huckel's [4n+2] Rule through Electronic Delocalization Measures", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 112, no. 50, pp. 13231-13238 -
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Analysis of Huckel's [4n+2] Rule through Electronic Delocalization Measures: JOURNAL OF PHYSICAL CHEMISTRY A 2008
FEIXAS, F and MATITO, E and SOLA, M and et al., (2008). "Analysis of Huckel's [4n+2] Rule through Electronic Delocalization Measures", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 112, no. 50, pp. 13231-13238 -
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Chemical reactivity of D-3h C-78 (Metallo)fullerene: Regioselectivity changes induced by Sc3N encapsulation: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2008
OSUNA, S and SWART, M and CAMPANERA, JM and et al., (2008). "Chemical reactivity of D-3h C-78 (Metallo)fullerene: Regioselectivity changes induced by Sc3N encapsulation", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 130, no. 19, pp. 6206-6214 -
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Complete Mechanism of sigma* Intramolecular Aromatic Hydroxylation through O-2 Activation by a Macrocyclic Dicopper(I) Complex: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2008
POATER, A and RIBAS, X and LLOBET, A and et al., (2008). "Complete Mechanism of sigma* Intramolecular Aromatic Hydroxylation through O-2 Activation by a Macrocyclic Dicopper(I) Complex", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 130, no. 52, pp. 17710-17717 -
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Coordination and haptotropic migration of Cr(CO)(3) in polycyclic aromatic hydrocarbons: The effect of the size and the curvature of the substrate: JOURNAL OF PHYSICAL CHEMISTRY A 2008
JIMENEZ-HALLA, JOC and ROBLES, J and SOLA, M, (2008). "Coordination and haptotropic migration of Cr(CO)(3) in polycyclic aromatic hydrocarbons: The effect of the size and the curvature of the substrate", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 112, no. 6, pp. 1202-1213 -
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Coordination and haptotropic migration of Cr(CO)(3) in polycyclic aromatic hydrocarbons: The effect of the size and the curvature of the substrate (vol 112, pg 1203, 2008): JOURNAL OF PHYSICAL CHEMISTRY A 2008
JIMENEZ-HALLA, JOC and ROBLES, J and SOLA, M, (2008). "Coordination and haptotropic migration of Cr(CO)(3) in polycyclic aromatic hydrocarbons: The effect of the size and the curvature of the substrate (vol 112, pg 1203, 2008)", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 112, no. 31, pp. 7310 -
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Coordination of bis(tricarbonylchromium) complexes to small polycyclic aromatic hydrocarbons: Structure, relative stabilities, and bonding: CHEMICAL PHYSICS LETTERS 2008
JIMENEZ-HALLA, JOC and ROBLES, J and SOLA, M, (2008). "Coordination of bis(tricarbonylchromium) complexes to small polycyclic aromatic hydrocarbons: Structure, relative stabilities, and bonding", CHEMICAL PHYSICS LETTERS, vol. 465, no. 4-6, pp. 181-189 -
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E2 and S(N)2 reactions of X- + CH3CH2X (X = F, Cl); an ab initio and DFT benchmark study: JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2008
BENTO, AP and SOLA, M and BICKELHAUPT, FM, (2008). "E2 and S(N)2 reactions of X- + CH3CH2X (X = F, Cl); an ab initio and DFT benchmark study", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 4, no. 6, pp. 929-940 -
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Importance of the basis set for the spin-state energetics of iron complexes: JOURNAL OF PHYSICAL CHEMISTRY A 2008
GUELL, M and LUIS, JM and SOLA, M and et al., (2008). "Importance of the basis set for the spin-state energetics of iron complexes", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 112, no. 28, pp. 6384-6391 -
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Intramolecular Haptotropic Rearrangements of the Tricarbonylchromium Complex in Small Polycyclic Aromatic Hydrocarbons: ORGANOMETALLICS 2008
JIMENEZ-HALLA, JOC and ROBLES, J and SOLA, M, (2008). "Intramolecular Haptotropic Rearrangements of the Tricarbonylchromium Complex in Small Polycyclic Aromatic Hydrocarbons", ORGANOMETALLICS, vol. 27, no. 20, pp. 5230-5240 -
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Mechanistic theoretical insight of Ru(II) catalysts with a meridional-facial bpea fashion competition: CHEMICAL PHYSICS LETTERS 2008
POATER, A and MOLA, J and SALINER, AG and et al., (2008). "Mechanistic theoretical insight of Ru(II) catalysts with a meridional-facial bpea fashion competition", CHEMICAL PHYSICS LETTERS, vol. 458, no. 1-3, pp. 200-204 -
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Nanosized trigonal prismatic and antiprismatic Cu-II coordination cages based on tricarboxylate linkers: DALTON TRANSACTIONS 2008
COMPANY, A and ROQUES, N and GUELL, M and et al., (2008). "Nanosized trigonal prismatic and antiprismatic Cu-II coordination cages based on tricarboxylate linkers", DALTON TRANSACTIONS, no. 13, pp. 1679-1682 -
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New Ruthenium(II) complexes with enantiomerically pure bis- and tris(pinene)-fused tridentate ligands. Synthesis, characterization and stereoisomeric analysis: INORGANIC CHEMISTRY 2008
SALA, X and POATER, A and VON ZELEWSKY, A and et al., (2008). "New Ruthenium(II) complexes with enantiomerically pure bis- and tris(pinene)-fused tridentate ligands. Synthesis, characterization and stereoisomeric analysis", INORGANIC CHEMISTRY, vol. 47, no. 18, pp. 8016-8024 -
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ORGN 17-Critical assessment on the performance of aromaticity criteria on a test set: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2008
POATER, J and FEIXAS, F and MATITO, E and SOLA, M, (2008). "ORGN 17-Critical assessment on the performance of aromaticity criteria on a test set", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 236 -
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ORGN 204-E2 vs. SN2: How to tune the competition: Abstracts of Papers of the American Chemical Society 2008
Bento, AP and Jansen, P and Sola, M and Bickelhaupt, FM, (2008). "ORGN 204-E2 vs. SN2: How to tune the competition", Abstracts of Papers of the American Chemical Society, vol. 235 -
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On the mechanism of the thermal retro-cycloaddition of fulleropyrrolidines (retro-prato reaction) (vol 10, pg 5198, 2008): CHEMISTRY-A EUROPEAN JOURNAL 2008
FILLIPONE, S and BARROSO, MI and MARTIN-DOMENECH, A and et al., (2008). "On the mechanism of the thermal retro-cycloaddition of fulleropyrrolidines (retro-prato reaction) (vol 10, pg 5198, 2008)", CHEMISTRY-A EUROPEAN JOURNAL, vol. 14, no. 19, pp. 5709 -
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On the mechanism of the thermal retrocycloaddition of pyrrolidinofullerenes (retro-prato reaction): CHEMISTRY-A EUROPEAN JOURNAL 2008
FILIPPONE, S and BARROSO, MI and MARTIN-DOMENECH, A and et al., (2008). "On the mechanism of the thermal retrocycloaddition of pyrrolidinofullerenes (retro-prato reaction)", CHEMISTRY-A EUROPEAN JOURNAL, vol. 14, no. 17, pp. 5198-5206 -
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On the performance of some aromaticity indices: A critical assessment using a test set: JOURNAL OF COMPUTATIONAL CHEMISTRY 2008
FEIXAS, F and MATITO, E and POATER, J and et al., (2008). "On the performance of some aromaticity indices: A critical assessment using a test set", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 29, no. 10, pp. 1543-1554 -
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The hardness kernel as the basis for global and local reactivity indices: JOURNAL OF COMPUTATIONAL CHEMISTRY 2008
TORRENT-SUCARRAT, M and SALVADOR, P and SOLA, M and et al., (2008). "The hardness kernel as the basis for global and local reactivity indices", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 29, no. 7, pp. 1064-1072 -
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Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si): Abstracts of Papers of the American Chemical Society 2007
Bento, A. Patricia and Sola, Miguel and Bickelhaupt, F. Matthias, (2007). "Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)", Abstracts of Papers of the American Chemical Society, vol. 233, pp. 113 -
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Aromaticity changes along the reaction coordinate connecting the cyclobutadiene dimer to cubane and the benzene dimer to hexaprismane: STRUCTURAL CHEMISTRY 2007
ALONSO, M and POATER, J and SOLA, M, (2007). "Aromaticity changes along the reaction coordinate connecting the cyclobutadiene dimer to cubane and the benzene dimer to hexaprismane", STRUCTURAL CHEMISTRY, vol. 18, no. 6, pp. 773-783 -
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Aromaticity of distorted benzene rings: Exploring the validity of different indicators of aromaticity: JOURNAL OF PHYSICAL CHEMISTRY A 2007
FEIXAS, F and MATITO, E and POATER, J and et al., (2007). "Aromaticity of distorted benzene rings: Exploring the validity of different indicators of aromaticity", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, no. 20, pp. 4513-4521 -
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Covalent versus ionic bonding in alkalimetal fluoride oligomers: JOURNAL OF COMPUTATIONAL CHEMISTRY 2007
BICKELHAUPT, FM and SOLA, M and GUERRA, CF, (2007). "Covalent versus ionic bonding in alkalimetal fluoride oligomers", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 28, no. 1, pp. 238-250 -
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Didehydrophenanthrenes: Structure, singlet-triplet splitting, and aromaticity: JOURNAL OF PHYSICAL CHEMISTRY A 2007
POATER, J and BICKELHAUPT, FM and SOLA, M, (2007). "Didehydrophenanthrenes: Structure, singlet-triplet splitting, and aromaticity", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, no. 23, pp. 5063-5070 -
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Electron delocalization and aromaticity measures within the Huckel molecular orbital method: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2007
MATITO, E and FEIXAS, F and SOLA, M, (2007). "Electron delocalization and aromaticity measures within the Huckel molecular orbital method", JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 811, no. 1-3, pp. 3-11 -
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Electron sharing indexes at the correlated level. Application to aromaticity calculations: FARADAY DISCUSSIONS 2007
MATITO, E and SOLA, M and SALVADOR, P and et al., (2007). "Electron sharing indexes at the correlated level. Application to aromaticity calculations", FARADAY DISCUSSIONS, vol. 135, pp. 325-345 -
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Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods: JOURNAL OF COMPUTATIONAL CHEMISTRY 2007
SWART, M and SOLA, M and BICKELHAUPT, FM, (2007). "Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 28, no. 9, pp. 1551-1560 -
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Fast O-2 binding at dicopper complexes containing Schiff-base dinucleating ligands: INORGANIC CHEMISTRY 2007
COMPANY, A and GOMEZ, L and MAS-BALLESTE, R and et al., (2007). "Fast O-2 binding at dicopper complexes containing Schiff-base dinucleating ligands", INORGANIC CHEMISTRY, vol. 46, no. 12, pp. 4997-5012 -
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General discussion: Faraday Discussions 2007
Professor Mayer and Professor Hiberty and Professor Bader and Dr Duke and Dr Cooper and Dr Braida and Professor Frenking and Professor Hillier and Dr Karadakov and Professor Ponec and Professor Nguyen and Professor Bultinck and Dr Havenith and Professor Sutcliffe and Dr Wedig and Professor McWeeny and Professor Fowler and Dr Steiner and Mr Fias and Dr Monaco and Professor Silvi and Dr Matito and Sola, Miquel and Dr Salvador and Professor Kovalenko and Mr Bandeira and Dr Van Lenthe, (2007). "General discussion", Faraday Discussions, vol. 135, pp. 367-401 -
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Highly polar bonds and the meaning of covalency and ionicity - structure and bonding of alkali metal hydride oligomers: FARADAY DISCUSSIONS 2007
BICKELHAUPT, FM and SOLA, M and GUERRA, CF, (2007). "Highly polar bonds and the meaning of covalency and ionicity - structure and bonding of alkali metal hydride oligomers", FARADAY DISCUSSIONS, vol. 135, pp. 451-468 -
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Is the Aromaticity of the Benzene Ring in the (eta(6)-C6H6)Cr(CO)(3) complex Larger than that of the Isolated Benzene Molecule?: POLISH JOURNAL OF CHEMISTRY 2007
FEIXAS, F and JIIMENEZ-HALLAL, JOC and MATITO, E and et al., (2007). "Is the Aromaticity of the Benzene Ring in the (eta(6)-C6H6)Cr(CO)(3) complex Larger than that of the Isolated Benzene Molecule?", POLISH JOURNAL OF CHEMISTRY, vol. 81, no. 5-6, pp. 783-797 -
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Mechanistic insights into the chemistry of Ru(II) complexes containing Cl and DMSO ligands: INORGANIC CHEMISTRY 2007
MOLA, J and ROMERO, I and RODRIGUEZ, M and et al., (2007). "Mechanistic insights into the chemistry of Ru(II) complexes containing Cl and DMSO ligands", INORGANIC CHEMISTRY, vol. 46, no. 25, pp. 10707-10716 -
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New solids based on B12N12 fullerenes: JOURNAL OF PHYSICAL CHEMISTRY C 2007
MATXAIN, JM and ERIKSSON, LA and MERCERO, JM and et al., (2007). "New solids based on B12N12 fullerenes", JOURNAL OF PHYSICAL CHEMISTRY C, vol. 111, no. 36, pp. 13354-13360 -
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ORGN 395-Attractive or repulsive character of the halogen center dot center dot center dot halogen interaction in halogen-substituted biphenyls?: Abstracts of Papers of the American Chemical Society 2007
Poater, Jordi and Dannenberg, Joseph J. and Bickelhaupt, F. Matthias and Sola, Miguel, (2007). "ORGN 395-Attractive or repulsive character of the halogen center dot center dot center dot halogen interaction in halogen-substituted biphenyls?", Abstracts of Papers of the American Chemical Society, vol. 234 -
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ORGN 996-Analysis of the local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives: Abstracts of Papers of the American Chemical Society 2007
Poater, Jordi and Huertas, Oscar and Fuentes-Cabrera, Miguel and Orozco, Modesto and Sola, Miguel and Luque, F. Javier, (2007). "ORGN 996-Analysis of the local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives", Abstracts of Papers of the American Chemical Society, vol. 234 -
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On the quality of the hardness kernel and the Fukui function to evaluate the global hardness: JOURNAL OF COMPUTATIONAL CHEMISTRY 2007
TORRENT-SUCARRAT, M and SALVADOR, P and GEERLINGS, P and et al., (2007). "On the quality of the hardness kernel and the Fukui function to evaluate the global hardness", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 28, no. 2, pp. 574-583 -
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Polycyclic benzenoids: Why kinked is more stable than straight: JOURNAL OF ORGANIC CHEMISTRY 2007
POATER, J and VISSER, R and SOLA, M and et al., (2007). "Polycyclic benzenoids: Why kinked is more stable than straight", JOURNAL OF ORGANIC CHEMISTRY, vol. 72, no. 4, pp. 1134-1142 -
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Properties of aromaticity indices based on the one-electron density matrix: JOURNAL OF PHYSICAL CHEMISTRY A 2007
CIOSLOWSKI, J and MATITO, E and SOLA, M, (2007). "Properties of aromaticity indices based on the one-electron density matrix", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 111, no. 28, pp. 6521-6525 -
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Table salt and other alkali metal chloride oligomers: Structure, stability, and bonding: INORGANIC CHEMISTRY 2007
BICKELHAUPT, FM and SOLA, M and GUERRA, CF, (2007). "Table salt and other alkali metal chloride oligomers: Structure, stability, and bonding", INORGANIC CHEMISTRY, vol. 46, no. 13, pp. 5411-5418 -
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The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge: CHEMICAL PHYSICS 2007
PALUSIAK, M and SIMON, S and SOLA, M, (2007). "The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge", CHEMICAL PHYSICS, vol. 342, no. 1-3, pp. 43-54 -
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A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power: CHEMISTRY-A EUROPEAN JOURNAL 2006
POATER, J and SOLA, M and BICKELHAUPT, FM, (2006). "A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power", CHEMISTRY-A EUROPEAN JOURNAL, vol. 12, no. 10, pp. 2902-2905 -
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A novel exploration of the Hartree-Fock homolytic bond dissociation problem in the hydrogen molecule by means of electron localization measures: JOURNAL OF CHEMICAL EDUCATION 2006
MATITO, E and DURAN, M and SOLA, M, (2006). "A novel exploration of the Hartree-Fock homolytic bond dissociation problem in the hydrogen molecule by means of electron localization measures", JOURNAL OF CHEMICAL EDUCATION, vol. 83, no. 8, pp. 1243-1248 -
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A trinuclear Pt(II) compound with short Pt-Pt-Pt contacts. An analysis of the influence of pi-pi stacking interactions on the strength and length of the Pt-Pt bond: DALTON TRANSACTIONS 2006
POATER, A and MORADELL, S and PINILLA, E and et al., (2006). "A trinuclear Pt(II) compound with short Pt-Pt-Pt contacts. An analysis of the influence of pi-pi stacking interactions on the strength and length of the Pt-Pt bond", DALTON TRANSACTIONS, no. 9, pp. 1188-1196 -
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Analysis of electron delocalization in aromatic systems: Individual molecular orbital contributions to para-delocalization indexes (PDI): JOURNAL OF PHYSICAL CHEMISTRY A 2006
GUELL, M and MATITO, E and LUIS, JM and et al., (2006). "Analysis of electron delocalization in aromatic systems: Individual molecular orbital contributions to para-delocalization indexes (PDI)", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 110, no. 40, pp. 11569-11574 -
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Are nucleus-independent (NICS) and H-1 NMR chemical shifts good indicators of aromaticity in pi-stacked polyfluorenes?: CHEMICAL PHYSICS LETTERS 2006
OSUNA, S and POATER, J and BOFILL, JM and et al., (2006). "Are nucleus-independent (NICS) and H-1 NMR chemical shifts good indicators of aromaticity in pi-stacked polyfluorenes?", CHEMICAL PHYSICS LETTERS, vol. 428, no. 1-3, pp. 191-195 -
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Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes: JOURNAL OF PHYSICAL CHEMISTRY A 2006
MATITO, E and SALVADOR, P and DURAN, M and et al., (2006). "Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 110, no. 15, pp. 5108-5113 -
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Atropisomeric discrimination in new Ru-II complexes containing the C-2-Symmetric didentate chiral phenyl-1,2-bisoxazolinic ligand: CHEMISTRY-A EUROPEAN JOURNAL 2006
SALA, X and PLANTALECH, E and ROMERO, I and et al., (2006). "Atropisomeric discrimination in new Ru-II complexes containing the C-2-Symmetric didentate chiral phenyl-1,2-bisoxazolinic ligand", CHEMISTRY-A EUROPEAN JOURNAL, vol. 12, no. 10, pp. 2798-2807 -
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Bonding in methylalkalimetals (CH3M)(n) (M = Li, Na, K; n=1, 4). Agreement and divergences between AIM and ELF analyses: JOURNAL OF PHYSICAL CHEMISTRY B 2006
MATITO, E and POATER, J and BICKELHAUPT, FM and et al., (2006). "Bonding in methylalkalimetals (CH3M)(n) (M = Li, Na, K; n=1, 4). Agreement and divergences between AIM and ELF analyses", JOURNAL OF PHYSICAL CHEMISTRY B, vol. 110, no. 14, pp. 7189-7198 -
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Copper(II) hexaaza macrocyclic binuclear complexes obtained from the reaction of their copper(I) derivates and molecular dioxygen: INORGANIC CHEMISTRY 2006
COSTAS, M and RIBAS, X and POATER, A and et al., (2006). "Copper(II) hexaaza macrocyclic binuclear complexes obtained from the reaction of their copper(I) derivates and molecular dioxygen", INORGANIC CHEMISTRY, vol. 45, no. 9, pp. 3569-3581 -
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Covalency in highly polar bonds. Structure and bonding of methylalkalimetal oligomers (CH3M)(n) (M = Li-Rb; n=1, 4): JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2006
BICKELHAUPT, FM and SOLA, M and GUERRA, CF, (2006). "Covalency in highly polar bonds. Structure and bonding of methylalkalimetal oligomers (CH3M)(n) (M = Li-Rb; n=1, 4)", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 2, no. 4, pp. 965-980 -
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Electron fluctuation in pericyclic and pseudopericyclic reactions: CHEMPHYSCHEM 2006
MATITO, E and POATER, J and DURAN, M and et al., (2006). "Electron fluctuation in pericyclic and pseudopericyclic reactions", CHEMPHYSCHEM, vol. 7, no. 1, pp. 111-113 -
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Electron localization function at the correlated level: JOURNAL OF CHEMICAL PHYSICS 2006
MATITO, E and SILVI, B and DURAN, M and et al., (2006). "Electron localization function at the correlated level", JOURNAL OF CHEMICAL PHYSICS, vol. 125, no. 2 -
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Gas-phase structures, rotational barriers, and conformational properties of hydroxyl and mercapto derivatives of cyclohexa-2,5-dienone and cyclohexa-2,5-dienthione: JOURNAL OF PHYSICAL CHEMISTRY A 2006
TORRENT-SUCARRAT, M and SOLA, M and TORO-LABBE, A, (2006). "Gas-phase structures, rotational barriers, and conformational properties of hydroxyl and mercapto derivatives of cyclohexa-2,5-dienone and cyclohexa-2,5-dienthione", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 110, no. 28, pp. 8901-8911 -
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Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist: CHEMISTRY-A EUROPEAN JOURNAL 2006
POATER, J and SOLA, M and BICKELHAUPT, FM, (2006). "Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist", CHEMISTRY-A EUROPEAN JOURNAL, vol. 12, no. 10, pp. 2889-2895 -
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Interplay between intramolecular resonance-assisted hydrogen bonding and aromaticity in o-hydroxyaryl aldehydes: JOURNAL OF ORGANIC CHEMISTRY 2006
PALUSIAK, M and SIMON, S and SOLA, M, (2006). "Interplay between intramolecular resonance-assisted hydrogen bonding and aromaticity in o-hydroxyaryl aldehydes", JOURNAL OF ORGANIC CHEMISTRY, vol. 71, no. 14, pp. 5241-5248 -
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Intramolecular ene reaction of 1,6-fullerenynes: A new synthesis of allenes: ORGANIC LETTERS 2006
ALTABLE, M and FILIPPONE, S and MARTIN-DOMENECH, A and et al., (2006). "Intramolecular ene reaction of 1,6-fullerenynes: A new synthesis of allenes", ORGANIC LETTERS, vol. 8, no. 26, pp. 5959-5962 -
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Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives: JOURNAL OF PHYSICAL CHEMISTRY A 2006
HUERTAS, O and POATER, J and FUENTES-CABRERA, M and et al., (2006). "Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 110, no. 44, pp. 12249-12258 -
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Molecular structure and bonding of copper cluster monocarbonyls CunCO (n=1-9): JOURNAL OF PHYSICAL CHEMISTRY B 2006
POATER, A and DURAN, M and JAQUE, P and TORO-LABBE, A and SOLA, M, (2006). "Molecular structure and bonding of copper cluster monocarbonyls CunCO (n=1-9)", JOURNAL OF PHYSICAL CHEMISTRY B, vol. 110, no. 13, pp. 6526-6536 -
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New Ru complexes containing the N-tridentate bpea and phosphine ligands: Consequences of meridional vs facial geometry: INORGANIC CHEMISTRY 2006
MOLA, J and RODRIGUEZ, M and ROMERO, I and et al., (2006). "New Ru complexes containing the N-tridentate bpea and phosphine ligands: Consequences of meridional vs facial geometry", INORGANIC CHEMISTRY, vol. 45, no. 26, pp. 10520-10529 -
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Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds: JOURNAL OF ORGANOMETALLIC CHEMISTRY 2006
JIMENEZ-HALLA, JOC and MATITO, E and ROBLES, J and et al., (2006). "Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds", JOURNAL OF ORGANOMETALLIC CHEMISTRY, vol. 691, no. 21, pp. 4359-4366 -
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O-2 chemistry of dicopper complexes with alkyltriamine ligands. Comparing synergistic effects on O-2 binding: INORGANIC CHEMISTRY 2006
COMPANY, A and LAMATA, D and POATER, A and et al., (2006). "O-2 chemistry of dicopper complexes with alkyltriamine ligands. Comparing synergistic effects on O-2 binding", INORGANIC CHEMISTRY, vol. 45, no. 14, pp. 5239-5241 -
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ORGN 39-Nonexistance of hydrogen-hydrogen bonding in planar biphenyl and the failure of Atoms-In-Molecules (AIM) theory: Abstracts of Papers of the American Chemical Society 2006
Poater, J. and Sola, M. and Bickelhaupt, F. M., (2006). "ORGN 39-Nonexistance of hydrogen-hydrogen bonding in planar biphenyl and the failure of Atoms-In-Molecules (AIM) theory", Abstracts of Papers of the American Chemical Society, vol. 232, pp. 1 -
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ORGN 863-New electron delocalization-based aromaticity criteria: Abstracts of Papers of the American Chemical Society 2006
Poater, J. and Matito, E. and Feixas, F. and Duran, M. and Sola, M., (2006). "ORGN 863-New electron delocalization-based aromaticity criteria", Abstracts of Papers of the American Chemical Society, vol. 232, pp. 1 -
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Pseudo-Jahn-Teller effect as the origin of the exalted frequency of the b(2u) Kekule mode in the 1(1)B(2u) excited state of benzene: JOURNAL OF PHYSICAL CHEMISTRY A 2006
BLANCAFORT, L and SOLA, M, (2006). "Pseudo-Jahn-Teller effect as the origin of the exalted frequency of the b(2u) Kekule mode in the 1(1)B(2u) excited state of benzene", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 110, no. 39, pp. 11219-11222 -
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Redox-controlled molecular flipper based on a chiral Cu complex: INORGANIC CHEMISTRY 2006
COMPANY, A and GUELL, M and POPA, D and et al., (2006). "Redox-controlled molecular flipper based on a chiral Cu complex", INORGANIC CHEMISTRY, vol. 45, no. 24, pp. 9643-9645 -
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Regiospecific C-H bond activation: Reversible H/D exchange promoted by Cu-I complexes with triazamacrocyclic ligands: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 2006
RIBAS, X and XIFRA, R and PARELLA, T and et al., (2006). "Regiospecific C-H bond activation: Reversible H/D exchange promoted by Cu-I complexes with triazamacrocyclic ligands", ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 45, no. 18, pp. 2941-2944 -
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Role of electron density and magnetic couplings on the nucleus-independent chemical shift (NICS) profiles of [2.2]paracyclophane and related species: JOURNAL OF ORGANIC CHEMISTRY 2006
POATER, J and BOFILL, JM and ALEMANY, P and et al., (2006). "Role of electron density and magnetic couplings on the nucleus-independent chemical shift (NICS) profiles of [2.2]paracyclophane and related species", JOURNAL OF ORGANIC CHEMISTRY, vol. 71, no. 4, pp. 1700-1702 -
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Structure and bonding of methyl alkali metal molecules: JOURNAL OF MOLECULAR MODELING 2006
BICKELHAUPT, FM and SOLA, M and GUERRA, CF, (2006). "Structure and bonding of methyl alkali metal molecules", JOURNAL OF MOLECULAR MODELING, vol. 12, no. 5, pp. 563-568 -
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The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization (vol 122, pg 014109, 2005): JOURNAL OF CHEMICAL PHYSICS 2006
MATITO, E and DURAN, M and SOLA, M, (2006). "The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization (vol 122, pg 014109, 2005)", JOURNAL OF CHEMICAL PHYSICS, vol. 125, no. 5 -
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Ab initio and DFT benchmark study for nucleophilic substitution at carbon (S(N)2@C) and Silicon (S(N)2@Si): JOURNAL OF COMPUTATIONAL CHEMISTRY 2005
BENTO, AP and SOLA, M and BICKELHAUPT, FM, (2005). "Ab initio and DFT benchmark study for nucleophilic substitution at carbon (S(N)2@C) and Silicon (S(N)2@Si)", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 26, no. 14, pp. 1497-1504 -
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Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2005
KALAISELVAN, A and VENUVANALINGAM, P and POATER, J and et al., (2005). "Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 102, no. 2, pp. 139-146 -
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An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels-Alder reaction. Exploring the validity of different indicators of aromaticity: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2005
MATITO, E and POATER, J and DURAN, M and et al., (2005). "An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels-Alder reaction. Exploring the validity of different indicators of aromaticity", JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 727, no. 1-3, pp. 165-171 -
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An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2005
TORRENT-SUCARRAT, M and LUIS, JM and DURAN, M and et al., (2005). "An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases", JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 727, no. 1-3, pp. 139-148 -
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Aromaticity analysis of lithium cation/pi complexes of aromatic systems: CHEMPHYSCHEM 2005
GUELL, M and POATER, J and LUIS, JM and et al., (2005). "Aromaticity analysis of lithium cation/pi complexes of aromatic systems", CHEMPHYSCHEM, vol. 6, no. 12, pp. 2552-2561 -
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Assessment of Clar's aromatic pi-sextet rule by means of PDI, NICS and HOMA indicators of local aromaticity: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 2005
PORTELLA, G and POATER, J and SOLA, M, (2005). "Assessment of Clar's aromatic pi-sextet rule by means of PDI, NICS and HOMA indicators of local aromaticity", JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, vol. 18, no. 8, pp. 785-791 -
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Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer: JOURNAL OF CHEMICAL SCIENCES 2005
TORRENT-SUCARRAT, M and DURAN, M and LUIS, JM and et al., (2005). "Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer", JOURNAL OF CHEMICAL SCIENCES, vol. 117, no. 5, pp. 549-554 -
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Calculation of Franck-Condon factors including anharmonicity: Simulation of the C2H4+(X)over-tilde(2)B(3u)<- C2H4(X)over-tilde(1)A(g) band in the photoelectron spectrum of ethylene: JOURNAL OF CHEMICAL PHYSICS 2005
LUIS, JM and TORRENT-SUCARRAT, M and SOLA, M and et al., (2005). "Calculation of Franck-Condon factors including anharmonicity: Simulation of the C2H4+(X)over-tilde(2)B(3u)<- C2H4(X)over-tilde(1)A(g) band in the photoelectron spectrum of ethylene", JOURNAL OF CHEMICAL PHYSICS, vol. 122, no. 18 -
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Chemical bonding in transition metal carbene complexes: JOURNAL OF ORGANOMETALLIC CHEMISTRY 2005
FRENKING, G and SOLA, M and VYBOISHCHIKOV, SF, (2005). "Chemical bonding in transition metal carbene complexes", JOURNAL OF ORGANOMETALLIC CHEMISTRY, vol. 690, no. 24-25, pp. 6178-6204 -
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Comment on the "nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues": JOURNAL OF PHYSICAL CHEMISTRY B 2005
MATITO, E and SOLA, M and DURAN, M and et al., (2005). "Comment on the "nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues"", JOURNAL OF PHYSICAL CHEMISTRY B, vol. 109, no. 15, pp. 7591-7593 -
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Comparison of the AIM delocalization index and the Mayer and Fuzzy atom bond orders: JOURNAL OF PHYSICAL CHEMISTRY A 2005
MATITO, E and POATER, J and SOLA, M and et al., (2005). "Comparison of the AIM delocalization index and the Mayer and Fuzzy atom bond orders", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 109, no. 43, pp. 9904-9910 -
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Diastereoselective synthesis of fulleropyrrolidines from suitably functionalized chiral cyclobutanes: JOURNAL OF ORGANIC CHEMISTRY 2005
ILLESCAS, BM and MARTIN, N and POATER, J and et al., (2005). "Diastereoselective synthesis of fulleropyrrolidines from suitably functionalized chiral cyclobutanes", JOURNAL OF ORGANIC CHEMISTRY, vol. 70, no. 17, pp. 6929-6932 -
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Energy landscapes of bimolecular nucleophilic substitution (SN2) reactions: A comparison of density functional theory and coupled cluster methods: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2005
SWART, M and SOLA, M and BICKELHAUPT, FM, (2005). "Energy landscapes of bimolecular nucleophilic substitution (SN2) reactions: A comparison of density functional theory and coupled cluster methods", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 230, pp. U1287-U1288 -
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Fine-tuning the electronic properties of highly stable organometallic Cu-III complexes containing monoanionic macrocyclic ligands: CHEMISTRY-A EUROPEAN JOURNAL 2005
XIFRA, R and RIBAS, X and LLOBET, A and et al., (2005). "Fine-tuning the electronic properties of highly stable organometallic Cu-III complexes containing monoanionic macrocyclic ligands", CHEMISTRY-A EUROPEAN JOURNAL, vol. 11, no. 17, pp. 5146-5156 -
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Generalizing the breakdown of the maximum hardness and minimum polarizabilities principles for nontotally symmetric vibrations to non-pi-conjugated organic molecules: JOURNAL OF PHYSICAL CHEMISTRY A 2005
TORRENT-SUCARRAT, M and DURAN, M and LUIS, JM and SOLA, M, (2005). "Generalizing the breakdown of the maximum hardness and minimum polarizabilities principles for nontotally symmetric vibrations to non-pi-conjugated organic molecules", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 109, no. 4, pp. 615-621 -
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Hydrogen bonding and aromaticity in the guanine-cytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu2+): MOLECULAR PHYSICS 2005
POATER, J and SODUPE, M and BERTRAN, J and et al., (2005). "Hydrogen bonding and aromaticity in the guanine-cytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu2+)", MOLECULAR PHYSICS, vol. 103, no. 2-3, pp. 163-173 -
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Local Aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n=1-9): JOURNAL OF ORGANIC CHEMISTRY 2005
PORTELLA, G and POATER, J and BOFILL, JM and et al., (2005). "Local Aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n=1-9)", JOURNAL OF ORGANIC CHEMISTRY, vol. 70, no. 7, pp. 2509-2521 -
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Local Aromaticity of n acenes, n phenacenes, and n helicenes (n = 1-9) (vol 70, pg 2509, 2005): Journal of Organic Chemistry 2005
Portella, G. and Poater, J. and Bofill, J. M. and Alemany, P. and Sola, M., (2005). "Local Aromaticity of n acenes, n phenacenes, and n helicenes (n = 1-9) (vol 70, pg 2509, 2005)", Journal of Organic Chemistry, vol. 70, no. 11, pp. 4560 -
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Local aromaticity of the lowest-lying singlet states of [n]acenes (n=6-9): JOURNAL OF PHYSICAL CHEMISTRY A 2005
POATER, J and BOFILL, JM and ALEMANY, P and et al., (2005). "Local aromaticity of the lowest-lying singlet states of [n]acenes (n=6-9)", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 109, no. 47, pp. 10629-10632 -
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Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study: JOURNAL OF COMPUTATIONAL CHEMISTRY 2005
DE JONG, GT and GEERKE, DP and DIEFENBACH, A and et al., (2005). "Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 26, no. 10, pp. 1006-1020 -
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Regioselective intramolecular Pauson-Khand reactions C-60: An electrochemical study and theoretical underpinning: CHEMISTRY-A EUROPEAN JOURNAL 2005
MARTIN, N and ALTABLE, M and FILIPPONE, S and et al., (2005). "Regioselective intramolecular Pauson-Khand reactions C-60: An electrochemical study and theoretical underpinning", CHEMISTRY-A EUROPEAN JOURNAL, vol. 11, no. 9, pp. 2716-2729 -
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Special issue - Dedicated to professor Ramon Carbo-Dorca on the occasion of his 65(th) birthday - Introduction: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2005
DURAN, M and SOLA, M and BESALU, E, (2005). "Special issue - Dedicated to professor Ramon Carbo-Dorca on the occasion of his 65(th) birthday - Introduction", JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 727, no. 1-3, pp. XIII -
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The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization: JOURNAL OF CHEMICAL PHYSICS 2005
MATITO, E and DURAN, M and SOLA, M, (2005). "The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization", JOURNAL OF CHEMICAL PHYSICS, vol. 122, no. 1 -
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The breakdown of the minimum polarizability principle in vibrational motions as an indicator of the most aromatic center: CHEMISTRY-A EUROPEAN JOURNAL 2005
TORRENT-SUCARRAT, M and LUIS, JM and SOLA, M, (2005). "The breakdown of the minimum polarizability principle in vibrational motions as an indicator of the most aromatic center", CHEMISTRY-A EUROPEAN JOURNAL, vol. 11, no. 20, pp. 6024-6031 -
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Ab initio benchmark study for the oxidative addition of CH4 to Pd: Importance of basis-set flexibility and polarization: JOURNAL OF CHEMICAL PHYSICS 2004
DE JONG, GT and SOLA, M and VISSCHER, L and et al., (2004). "Ab initio benchmark study for the oxidative addition of CH4 to Pd: Importance of basis-set flexibility and polarization", JOURNAL OF CHEMICAL PHYSICS, vol. 121, no. 20, pp. 9982-9992 -
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Analysis of electronic delocalization in buckminsterfullerene (C-60): INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2004
POATER, J and DURAN, M and SOLA, M, (2004). "Analysis of electronic delocalization in buckminsterfullerene (C-60)", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 98, no. 4, pp. 361-366 -
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Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules: JOURNAL OF CHEMICAL PHYSICS 2004
TORRENT-SUCARRAT, M and SOLA, M and DURAN, M and et al., (2004). "Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules", JOURNAL OF CHEMICAL PHYSICS, vol. 120, no. 14, pp. 6346-6355 -
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Discrepancy between common local aromaticity measures in a series of carbazole derivatives: PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2004
POATER, J and GARCIA-CRUZ, I and ILLAS, F and et al., (2004). "Discrepancy between common local aromaticity measures in a series of carbazole derivatives", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 6, no. 2, pp. 314-318 -
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Ground and low-lying states of Cu2+-H2O. A difficult case for density functional methods: JOURNAL OF PHYSICAL CHEMISTRY A 2004
POATER, J and SOLA, M and RIMOLA, A and et al., (2004). "Ground and low-lying states of Cu2+-H2O. A difficult case for density functional methods", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 108, no. 28, pp. 6072-6078 -
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Local aromaticity of the six-membered rings in pyracylene. A difficult case for the NICS indicator of aromaticity: JOURNAL OF ORGANIC CHEMISTRY 2004
POATER, J and SOLA, M and VIGLIONE, RG and et al., (2004). "Local aromaticity of the six-membered rings in pyracylene. A difficult case for the NICS indicator of aromaticity", JOURNAL OF ORGANIC CHEMISTRY, vol. 69, no. 22, pp. 7537-7542 -
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Quantum chemical study of the reactivity of C60HR and C-60(CHR): JOURNAL OF ORGANIC CHEMISTRY 2004
AMAT, MC and VAN LIER, G and SOLA, M and et al., (2004). "Quantum chemical study of the reactivity of C60HR and C-60(CHR)", JOURNAL OF ORGANIC CHEMISTRY, vol. 69, no. 7, pp. 2374-2380 -
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Relation between the substituent effect and aromaticity: JOURNAL OF ORGANIC CHEMISTRY 2004
KRYGOWSKI, TM and EJSMONT, K and STEPIEN, BT and et al., (2004). "Relation between the substituent effect and aromaticity", JOURNAL OF ORGANIC CHEMISTRY, vol. 69, no. 20, pp. 6634-6640 -
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Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory: JOURNAL OF COMPUTATIONAL CHEMISTRY 2004
FRADERA, X and SOLA, M, (2004). "Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 25, no. 3, pp. 439-446 -
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The hardness profile as a tool to detect spurious stationary points in the potential energy surface: JOURNAL OF CHEMICAL PHYSICS 2004
TORRENT-SUCARRAT, M and LUIS, JM and DURAN, M and et al., (2004). "The hardness profile as a tool to detect spurious stationary points in the potential energy surface", JOURNAL OF CHEMICAL PHYSICS, vol. 120, no. 23, pp. 10914-10924 -
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An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes: CHEMISTRY-A EUROPEAN JOURNAL 2003
POATER, J and FRADERA, X and DURAN, M and et al., (2003). "An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes", CHEMISTRY-A EUROPEAN JOURNAL, vol. 9, no. 5, pp. 1113-1122 -
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Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules: JOURNAL OF CHEMICAL PHYSICS 2003
TORRENT-SUCARRAT, M and SOLA, M and DURAN, M and et al., (2003). "Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules", JOURNAL OF CHEMICAL PHYSICS, vol. 118, no. 2, pp. 711-718 -
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Dinuclear copper(I) complexes with hexaaza macrocyclic dinucleating ligands: Structure and dynamic properties: INORGANIC CHEMISTRY 2003
COSTAS, M and XIFRA, R and LLOBET, A and et al., (2003). "Dinuclear copper(I) complexes with hexaaza macrocyclic dinucleating ligands: Structure and dynamic properties", INORGANIC CHEMISTRY, vol. 42, no. 14, pp. 4456-4468 -
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Electron pairing analysis of the Fischer-type chromium-carbene complexes (CO)(5)Cr=C(X)R (X = H, OH, OCH3, NH2, NHCH3 and R = H, CH3,CH=CH2,Ph, C CH): CHEMICAL PHYSICS 2003
POATER, J and CASES, M and FRADERA, X and et al., (2003). "Electron pairing analysis of the Fischer-type chromium-carbene complexes (CO)(5)Cr=C(X)R (X = H, OH, OCH3, NH2, NHCH3 and R = H, CH3,CH=CH2,Ph, C CH)", CHEMICAL PHYSICS, vol. 294, no. 2, pp. 129-139 -
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Evaluation of the analogy between exceptions to the generalized maximum hardness principle for non-totally-symmetric vibrations and the pseudo-Jahn-Teller effect: JOURNAL OF PHYSICAL CHEMISTRY A 2003
BLANCAFORT, L and TORRENT-SUCARRAT, M and LUIS, JM and et al., (2003). "Evaluation of the analogy between exceptions to the generalized maximum hardness principle for non-totally-symmetric vibrations and the pseudo-Jahn-Teller effect", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 107, no. 38, pp. 7337-7339 -
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On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory: CHEMICAL PHYSICS LETTERS 2003
POATER, J and FRADERA, X and SOLA, M and et al., (2003). "On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory", CHEMICAL PHYSICS LETTERS, vol. 369, no. 1-2, pp. 248-255 -
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Relations among several nuclear and electronic density functional reactivity indexes: JOURNAL OF CHEMICAL PHYSICS 2003
TORRENT-SUCARRAT, M and LUIS, JM and DURAN, M and et al., (2003). "Relations among several nuclear and electronic density functional reactivity indexes", JOURNAL OF CHEMICAL PHYSICS, vol. 119, no. 18, pp. 9393-9400 -
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Stereodiscrimination in phosphanylthiolato nickel(II) complexes: EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2003
DURAN, J and POLO, A and REAL, J and et al., (2003). "Stereodiscrimination in phosphanylthiolato nickel(II) complexes", EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, no. 23, pp. 4147-4151 -
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The delocalization index as an electronic aromaticity criterion: Application to a series of planar polycyclic aromatic hydrocarbons: CHEMISTRY-A EUROPEAN JOURNAL 2003
POATER, J and FRADERA, X and DURAN, M and et al., (2003). "The delocalization index as an electronic aromaticity criterion: Application to a series of planar polycyclic aromatic hydrocarbons", CHEMISTRY-A EUROPEAN JOURNAL, vol. 9, no. 2, pp. 400-406 -
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Analysis of the effect of changing the a(0) parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions: PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2002
POATER, J and SOLA, M and DURAN, M and et al., (2002). "Analysis of the effect of changing the a(0) parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 4, no. 5, pp. 722-731 -
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Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?: JOURNAL OF CHEMICAL PHYSICS 2002
TORRENT-SUCARRAT, M and LUIS, JM and DURAN, M and et al., (2002). "Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?", JOURNAL OF CHEMICAL PHYSICS, vol. 117, no. 23, pp. 10561-10570 -
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Electron localization and delocalization in open-shell molecules: JOURNAL OF COMPUTATIONAL CHEMISTRY 2002
FRADERA, X and SOLA, M, (2002). "Electron localization and delocalization in open-shell molecules", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 23, no. 14, pp. 1347-1356 -
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Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory: THEORETICAL CHEMISTRY ACCOUNTS 2002
FRADERA, X and POATER, J and SIMON, S and et al., (2002). "Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory", THEORETICAL CHEMISTRY ACCOUNTS, vol. 108, no. 4, pp. 214-224 -
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Global hardness evaluation using simplified models for the hardness kernel: JOURNAL OF PHYSICAL CHEMISTRY A 2002
TORRENT-SUCARRAT, M and DURAN, M and SOLA, M, (2002). "Global hardness evaluation using simplified models for the hardness kernel", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 106, no. 18, pp. 4632-4638 -
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Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties: JOURNAL OF CHEMICAL PHYSICS 2002
TORRENT-SUCARRAT, M and SOLA, M and DURAN, M and et al., (2002). "Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties", JOURNAL OF CHEMICAL PHYSICS, vol. 116, no. 13, pp. 5363-5373 -
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Isolation and characterization of four isomers of a C-60 bisadduct with a TTF derivative. Study of their radical ions: JOURNAL OF ORGANIC CHEMISTRY 2002
MAS-TORRENT, M and RODRIGUEZ-MIAS, RA and SOLA, M and et al., (2002). "Isolation and characterization of four isomers of a C-60 bisadduct with a TTF derivative. Study of their radical ions", JOURNAL OF ORGANIC CHEMISTRY, vol. 67, no. 2, pp. 566-575 -
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Molecular structure and bond characterization of the Fischer-type chromium-carbene complexes (CO)(5)Cr = C(X)R (X = H, OH, OCH3, NH2, NHCH(3)and R = H, CH3, CH = CH2, Ph, C CH): ORGANOMETALLICS 2002
CASES, M and FRENKING, G and DURAN, M and et al., (2002). "Molecular structure and bond characterization of the Fischer-type chromium-carbene complexes (CO)(5)Cr = C(X)R (X = H, OH, OCH3, NH2, NHCH(3)and R = H, CH3, CH = CH2, Ph, C CH)", ORGANOMETALLICS, vol. 21, no. 20, pp. 4182-4191 -
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New insights in chemical reactivity by means of electron pairing analysis (vol 105A, pg 2052, 2001): Journal of Physical Chemistry A 2002
Poater, J. and Sola, M. and Duran, M. and Fradera, X., (2002). "New insights in chemical reactivity by means of electron pairing analysis (vol 105A, pg 2052, 2001)", Journal of Physical Chemistry A, vol. 106, no. 18, pp. 4794 -
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The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory: THEORETICAL CHEMISTRY ACCOUNTS 2002
POATER, J and SOLA, M and DURAN, M and et al., (2002). "The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory", THEORETICAL CHEMISTRY ACCOUNTS, vol. 107, no. 6, pp. 362-371 -
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A theoretical study of steric and electronic effects in the rhodium-catalyzed carbonylation reactions: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2001
CAVALLO, L and SOLA, M, (2001). "A theoretical study of steric and electronic effects in the rhodium-catalyzed carbonylation reactions", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 123, no. 49, pp. 12294-12302 -
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Effects of solvation on the pairing of electrons in a series of simple molecules and in the Menshutkin reaction: JOURNAL OF PHYSICAL CHEMISTRY A 2001
POATER, J and SOLA, M and DURAN, M and et al., (2001). "Effects of solvation on the pairing of electrons in a series of simple molecules and in the Menshutkin reaction", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 105, no. 25, pp. 6249-6257 -
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Mechanism of the addition reaction of alkyl azides to [60]fullerene and the subsequent N-2 extrusion to form monoimino-[60]fullerenes: JOURNAL OF ORGANIC CHEMISTRY 2001
CASES, M and DURAN, M and MESTRES, J and et al., (2001). "Mechanism of the addition reaction of alkyl azides to [60]fullerene and the subsequent N-2 extrusion to form monoimino-[60]fullerenes", JOURNAL OF ORGANIC CHEMISTRY, vol. 66, no. 2, pp. 433-442 -
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New insights in chemical reactivity by means of electron pairing analysis: JOURNAL OF PHYSICAL CHEMISTRY A 2001
POATER, J and SOLA, M and DURAN, M and et al., (2001). "New insights in chemical reactivity by means of electron pairing analysis", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 105, no. 10, pp. 2052-2063 -
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On the validity of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2001
TORRENT-SUCARRAT, M and LUIS, JM and DURAN, M and et al., (2001). "On the validity of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 123, no. 32, pp. 7951-7952 -
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Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques: JOURNAL OF COMPUTATIONAL CHEMISTRY 2001
POATER, J and DURAN, M and SOLA, M, (2001). "Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 22, no. 14, pp. 1666-1678 -
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The reactivity of the [5,6]-bond in cycloadditions to fullerenes: FULLERENES FOR THE NEW MILLENNIUM 2001
CASES, M and DURAN, M and MESTRES, J and et al., (2001). "The reactivity of the [5,6]-bond in cycloadditions to fullerenes", FULLERENES FOR THE NEW MILLENNIUM, vol. 2000, no. 11, pp. 602 -
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Density functional theory study of the structures and stabilities of CuO3- and CuO3: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2000
CAO, ZX and SOLA, M and XIAN, H and et al., (2000). "Density functional theory study of the structures and stabilities of CuO3- and CuO3", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 81, no. 2, pp. 162-168 -
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Substituent effects on the intramolecular proton transfer in the ground and lowest-lying singlet excited states of salicylaldimine: CHEMICAL PHYSICS 2000
FORES, M and DURAN, M and SOLA, M, (2000). "Substituent effects on the intramolecular proton transfer in the ground and lowest-lying singlet excited states of salicylaldimine", CHEMICAL PHYSICS, vol. 260, no. 1-2, pp. 53-64 -
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The [2+1] cycloaddition of singlet oxycarbonylnitrenes to C-60: JOURNAL OF MOLECULAR MODELING 2000
CASES, M and DURAN, M and SOLA, M, (2000). "The [2+1] cycloaddition of singlet oxycarbonylnitrenes to C-60", JOURNAL OF MOLECULAR MODELING, vol. 6, no. 2, pp. 205-212 -
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Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: A methodological comparison: JOURNAL OF COMPUTATIONAL CHEMISTRY 2000
FORES, M and DURAN, M and SOLA, M and et al., (2000). "Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: A methodological comparison", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 21, no. 4, pp. 257-269 -
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Excited-state intramolecular proton transfer and rotamerism of 2-(2 '-hydroxyvinyl)benzimidazole and 2-(2 '-hydroxyphenyl)imidazole: JOURNAL OF PHYSICAL CHEMISTRY A 1999
FORES, M and DURAN, M and SOLA, M and et al., (1999). "Excited-state intramolecular proton transfer and rotamerism of 2-(2 '-hydroxyvinyl)benzimidazole and 2-(2 '-hydroxyphenyl)imidazole", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 103, no. 22, pp. 4413-4420 -
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Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene by chromyl chloride: a density functional study: CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 1999
TORRENT, M and DENG, LQ and DURAN, M and et al., (1999). "Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene by chromyl chloride: a density functional study", CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, vol. 77, no. 9, pp. 1476-1491 -
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The Hammond postulate and the principle of maximum hardness in some intramolecular rearrangement reactions: JOURNAL OF PHYSICAL CHEMISTRY A 1999
SOLA, M and TORO-LABBE, A, (1999). "The Hammond postulate and the principle of maximum hardness in some intramolecular rearrangement reactions", JOURNAL OF PHYSICAL CHEMISTRY A, vol. 103, no. 44, pp. 8847-8852 -
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Weighing different mechanistic proposals for the Dotz reaction: A density functional study: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 1999
TORRENT, M and DURAN, M and SOLA, M, (1999). "Weighing different mechanistic proposals for the Dotz reaction: A density functional study", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 121, no. 6, pp. 1309-1316 -
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Density functional study on the preactivation scenario of the Dotz reaction: Carbon monoxide dissociation versus alkyne addition as the first reaction step: ORGANOMETALLICS 1998
TORRENT, M and DURAN, M and SOLA, M, (1998). "Density functional study on the preactivation scenario of the Dotz reaction: Carbon monoxide dissociation versus alkyne addition as the first reaction step", ORGANOMETALLICS, vol. 17, no. 8, pp. 1492-1501 -
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Diels-Alder cycloadditions of 1,3-butadiene to polycyclic aromatic hydrocarbons (PAH). Quantifying the reactivity likeness of bowl-shaped PAHs to C-60: JOURNAL OF ORGANIC CHEMISTRY 1998
MESTRES, J and SOLA, M, (1998). "Diels-Alder cycloadditions of 1,3-butadiene to polycyclic aromatic hydrocarbons (PAH). Quantifying the reactivity likeness of bowl-shaped PAHs to C-60", JOURNAL OF ORGANIC CHEMISTRY, vol. 63, no. 21, pp. 7556-7558 -
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Exploring the possibility of a bimolecular reaction channel for the F2SS/FSSF rearrangement process: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 1998
MESTRES, J and FORES, M and SOLA, M, (1998). "Exploring the possibility of a bimolecular reaction channel for the F2SS/FSSF rearrangement process", JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 455, no. 2-3, pp. 123-129 -
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Intramolecular proton transfer in the ground and the two lowest-lying singlet excited states of 1-amino-3-propenal and related species: CHEMICAL PHYSICS 1998
FORES, M and DURAN, M and SOLA, M, (1998). "Intramolecular proton transfer in the ground and the two lowest-lying singlet excited states of 1-amino-3-propenal and related species", CHEMICAL PHYSICS, vol. 234, no. 1-3, pp. 1-19 -
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Low-lying electronic states and molecular structure of Fe2O2: JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS 1998
CAO, ZX and DURAN, M and SOLA, M, (1998). "Low-lying electronic states and molecular structure of Fe2O2", JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, vol. 94, no. 19, pp. 2877-2881 -
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Novel mechanistic proposal for the Dotz reaction derived from a density functional study: the chromahexatriene route: CHEMICAL COMMUNICATIONS 1998
TORRENT, M and DURAN, M and SOLA, M, (1998). "Novel mechanistic proposal for the Dotz reaction derived from a density functional study: the chromahexatriene route", CHEMICAL COMMUNICATIONS, no. 9, pp. 999-1000 -
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Optimizing hybrid density functionals by means of quantum molecular similarity techniques: ADVANCES IN MOLECULAR SIMILARITY, VOL 2 - 1998 1998
SOLA, M and FORES, M and DURAN, M, (1998). "Optimizing hybrid density functionals by means of quantum molecular similarity techniques", ADVANCES IN MOLECULAR SIMILARITY, VOL 2 - 1998, vol. 2, pp. 297 -
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Density functional study of the [2+2]- and [2+3]-cycloaddition mechanisms for the osmium-catalyzed dihydroxylation of olefins: ORGANOMETALLICS 1997
TORRENT, M and DENG, LQ and DURAN, M and et al., (1997). "Density functional study of the [2+2]- and [2+3]-cycloaddition mechanisms for the osmium-catalyzed dihydroxylation of olefins", ORGANOMETALLICS, vol. 16, no. 1, pp. 13-19 -
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Low-lying electronic states and molecular structure of FeO2 and FeO2-: CHEMICAL PHYSICS LETTERS 1997
CAO, ZX and DURAN, M and SOLA, M, (1997). "Low-lying electronic states and molecular structure of FeO2 and FeO2-", CHEMICAL PHYSICS LETTERS, vol. 274, no. 5-6, pp. 411-421 -
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Molybdenum(VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 1997
TORRENT, M and GILI, P and DURAN, M and et al., (1997). "Molybdenum(VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 61, no. 3, pp. 405-414 -
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Preparation and characterization of pyridinium-n-carboxylate trioxochromate(VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate(VI) hemihydrate: INORGANICA CHIMICA ACTA 1997
MARTINZARZA, P and GILI, P and RUIZPEREZ, C and et al., (1997). "Preparation and characterization of pyridinium-n-carboxylate trioxochromate(VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate(VI) hemihydrate", INORGANICA CHIMICA ACTA, vol. 258, no. 1, pp. 53-63 -
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A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods: JOURNAL OF CHEMICAL PHYSICS 1996
SOLA, M and MESTRES, J and CARBO, R and et al., (1996). "A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods", JOURNAL OF CHEMICAL PHYSICS, vol. 104, no. 2, pp. 636-647 -
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An assessment of density functional theory on evaluating activation barriers for small organic gas-phase rearrangement reactions: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 1996
TORRENT, M and DURAN, M and SOLA, M, (1996). "An assessment of density functional theory on evaluating activation barriers for small organic gas-phase rearrangement reactions", THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 362, no. 2, pp. 163-173 -
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Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 1996
FRADERA, X and AMAT, L and TORRENT, M and et al., (1996). "Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations", THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 371, pp. 171-183 -
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Effect of solvation on the charge distribution of a series of anionic, neutral, and cationic species. A quantum molecular similarity study: JOURNAL OF PHYSICAL CHEMISTRY 1996
MESTRES, J and SOLA, M and CARBO, R and et al., (1996). "Effect of solvation on the charge distribution of a series of anionic, neutral, and cationic species. A quantum molecular similarity study", JOURNAL OF PHYSICAL CHEMISTRY, vol. 100, no. 2, pp. 606-610 -
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Exploring chromium (VI) dioxodihalides chemistry: Is density functional theory the most suitable tool?: JOURNAL OF CHEMICAL PHYSICS 1996
TORRENT, M and GILL, P and DURAN, M and et al., (1996). "Exploring chromium (VI) dioxodihalides chemistry: Is density functional theory the most suitable tool?", JOURNAL OF CHEMICAL PHYSICS, vol. 104, no. 23, pp. 9499-9510 -
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The decarbonylation step of the Dotz reaction: Density functional predictions.: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 1996
TORRENT, M and DURAN, M and SOLA, M, (1996). "The decarbonylation step of the Dotz reaction: Density functional predictions.", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 212, pp. 80-COMP -
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The use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 1996
SOLA, M and MESTRES, J and OLIVA, JM and et al., (1996). "The use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 58, no. 4, pp. 361-372 -
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AB-INITIO STUDY OF THE HCO3-/H2O EXCHANGE-3 IN THE (NH3)(3)ZN-II(HCO3-) COMPLEX: THEORETICA CHIMICA ACTA 1995
SOLA, M and ANDRES, JL and DURAN, M and et al., (1995). "AB-INITIO STUDY OF THE HCO3-/H2O EXCHANGE-3 IN THE (NH3)(3)ZN-II(HCO3-) COMPLEX", THEORETICA CHIMICA ACTA, vol. 91, no. 5-6, pp. 333-351 -
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AM1 STUDY OF A SUBSTITUENT TRANSFER BY MEANS OF A DIELS-ALDER AND RETRO-DIELS-ALDER TANDEM REACTION: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 1995
SOLA, M and VENTURA, M and SEGURA, C and et al., (1995). "AM1 STUDY OF A SUBSTITUENT TRANSFER BY MEANS OF A DIELS-ALDER AND RETRO-DIELS-ALDER TANDEM REACTION", JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, no. 3, pp. 605-608 -
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FOUNDATIONS AND RECENT DEVELOPMENTS ON MOLECULAR QUANTUM SIMILARITY: MOLECULAR SIMILARITY I 1995
BESALU, E and CARBO, R and MESTRES, J and et al., (1995). "FOUNDATIONS AND RECENT DEVELOPMENTS ON MOLECULAR QUANTUM SIMILARITY", MOLECULAR SIMILARITY I, vol. 173, pp. 31-62 -
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MOLECULAR-SIZE AND PYRAMIDALIZATION - 2 KEYS FOR UNDERSTANDING THE REACTIVITY OF FULLERENES: JOURNAL OF PHYSICAL CHEMISTRY 1995
SOLA, M and MESTRES, J and DURAN, M, (1995). "MOLECULAR-SIZE AND PYRAMIDALIZATION - 2 KEYS FOR UNDERSTANDING THE REACTIVITY OF FULLERENES", JOURNAL OF PHYSICAL CHEMISTRY, vol. 99, no. 27, pp. 10752-10758 -
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THEORETICAL INVESTIGATION OF THE RELATIVE STABILITIES OF XSSX AND X(2)SS ISOMERS (X=F, CL, H, AND CH3): JOURNAL OF COMPUTATIONAL CHEMISTRY 1995
BICKELHAUPT, FM and SOLA, M and SCHLEYER, PV, (1995). "THEORETICAL INVESTIGATION OF THE RELATIVE STABILITIES OF XSSX AND X(2)SS ISOMERS (X=F, CL, H, AND CH3)", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 16, no. 4, pp. 465-477 -
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A QUANTUM-CHEMICAL AM1 STUDY OF A DIELS-ALDER AND RETRO-DIELS-ALDER TANDEM REACTION: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 1994
VENTURA, M and SEGURA, C and SOLA, M, (1994). "A QUANTUM-CHEMICAL AM1 STUDY OF A DIELS-ALDER AND RETRO-DIELS-ALDER TANDEM REACTION", JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, no. 2, pp. 281-284 -
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AB-INITIO QUANTUM MOLECULAR SIMILARITY MEASURES ON METAL-SUBSTITUTED CARBONIC-ANHYDRASE (M(II)CA, M=BE, MG, MN, CO, NI, CU, ZN, AND CD): JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 1994
SOLA, M and MESTRES, J and DURAN, M and et al., (1994). "AB-INITIO QUANTUM MOLECULAR SIMILARITY MEASURES ON METAL-SUBSTITUTED CARBONIC-ANHYDRASE (M(II)CA, M=BE, MG, MN, CO, NI, CU, ZN, AND CD)", JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, vol. 34, no. 5, pp. 1047-1053 -
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AN AM1 STUDY OF THE REACTIVITY OF BUCKMINSTERFULLERENE (C-60) IN A DIELS-ALDER MODEL REACTION: CHEMICAL PHYSICS LETTERS 1994
SOLA, M and MESTRES, J and MARTI, J and et al., (1994). "AN AM1 STUDY OF THE REACTIVITY OF BUCKMINSTERFULLERENE (C-60) IN A DIELS-ALDER MODEL REACTION", CHEMICAL PHYSICS LETTERS, vol. 231, no. 2-3, pp. 325-330 -
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ON THE CALCULATION OF AB-INITIO QUANTUM MOLECULAR SIMILARITIES FOR LARGE SYSTEMS - FITTING THE ELECTRON-DENSITY: JOURNAL OF COMPUTATIONAL CHEMISTRY 1994
MESTRES, J and SOLA, M and DURAN, M and et al., (1994). "ON THE CALCULATION OF AB-INITIO QUANTUM MOLECULAR SIMILARITIES FOR LARGE SYSTEMS - FITTING THE ELECTRON-DENSITY", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 15, no. 10, pp. 1113-1120 -
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ABINITIO STUDY OF THE EFFECT OF EXTERNAL PERTURBATIONS IN THE DISSOCIATION OF CH3CL: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 1992
SOLA, M and CARBONELL, E and LLEDOS, A and et al., (1992). "ABINITIO STUDY OF THE EFFECT OF EXTERNAL PERTURBATIONS IN THE DISSOCIATION OF CH3CL", THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol. 87, pp. 283-296 -
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ABINITIO STUDY OF THE HYDRATION OF CO2 BY CARBONIC-ANHYDRASE - A COMPARISON BETWEEN THE LIPSCOMB AND LINDSKOG MECHANISMS: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 1992
SOLA, M and LLEDOS, A and DURAN, M and et al., (1992). "ABINITIO STUDY OF THE HYDRATION OF CO2 BY CARBONIC-ANHYDRASE - A COMPARISON BETWEEN THE LIPSCOMB AND LINDSKOG MECHANISMS", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 114, no. 3, pp. 869-877 -
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PROTON-TRANSFER IN THE WATER DIMER CATALYZED BY DOUBLY CHARGED CATIONS (ZN+2, BE+2, AND MG+2) - AN ABINITIO STUDY: THEORETICA CHIMICA ACTA 1992
SOLA, M and LLEDOS, A and DURAN, M and et al., (1992). "PROTON-TRANSFER IN THE WATER DIMER CATALYZED BY DOUBLY CHARGED CATIONS (ZN+2, BE+2, AND MG+2) - AN ABINITIO STUDY", THEORETICA CHIMICA ACTA, vol. 81, no. 4-5, pp. 303-318 -
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VALENCE-BOND CALCULATIONS ON ZNO AND HGO USING INTEGRALS COMPUTED THROUGH THE SEMIEMPIRICAL AM1 METHOD: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 1992
SOLA, M and BALCELLS, M and DURAN, M and et al., (1992). "VALENCE-BOND CALCULATIONS ON ZNO AND HGO USING INTEGRALS COMPUTED THROUGH THE SEMIEMPIRICAL AM1 METHOD", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 44, no. 5, pp. 887-895 -
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ANALYSIS IN TERMS OF VALENCE-BOND STRUCTURES OF ENVIRONMENTAL-EFFECTS ON THE ELECTRONIC-STRUCTURE OF MOLECULES: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 1991
SOLA, M and LLEDOS, A and DURAN, M and et al., (1991). "ANALYSIS IN TERMS OF VALENCE-BOND STRUCTURES OF ENVIRONMENTAL-EFFECTS ON THE ELECTRONIC-STRUCTURE OF MOLECULES", INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol. 40, no. 4, pp. 511-525 -
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ANALYSIS OF SOLVENT EFFECTS ON THE MENSHUTKIN REACTION: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 1991
SOLA, M and LLEDOS, A and DURAN, M and et al., (1991). "ANALYSIS OF SOLVENT EFFECTS ON THE MENSHUTKIN REACTION", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 113, no. 8, pp. 2873-2879 -
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ANION BINDING AND PENTACOORDINATION IN ZINC(II) COMPLEXES: INORGANIC CHEMISTRY 1991
SOLA, M and LLEDOS, A and DURAN, M and et al., (1991). "ANION BINDING AND PENTACOORDINATION IN ZINC(II) COMPLEXES", INORGANIC CHEMISTRY, vol. 30, no. 11, pp. 2523-2527 -
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ABINITIO STUDY OF SUBSTITUENT EFFECT ON THE ADDITION OF HYDROGEN-FLUORIDE TO FLUOROETHYLENES: JOURNAL OF COMPUTATIONAL CHEMISTRY 1990
SOLA, M and LLEDOS, A and DURAN, M and et al., (1990). "ABINITIO STUDY OF SUBSTITUENT EFFECT ON THE ADDITION OF HYDROGEN-FLUORIDE TO FLUOROETHYLENES", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 11, no. 2, pp. 170-180 -
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GRADIENT OPTIMIZATION OF POLARIZATION EXPONENTS IN ABINITIO MO CALCULATIONS ON H2SO-]HSOH AND CH3SH-]CH2SH2: THEORETICA CHIMICA ACTA 1990
SOLA, M and GONZALEZ, C and TONACHINI, G and et al., (1990). "GRADIENT OPTIMIZATION OF POLARIZATION EXPONENTS IN ABINITIO MO CALCULATIONS ON H2SO-]HSOH AND CH3SH-]CH2SH2", THEORETICA CHIMICA ACTA, vol. 77, no. 4, pp. 281-287
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