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ResearcherID: K-3855-2014

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Works (44)

Spain

2024 | Book chapter
DOI: 10.1007/978-981-97-0460-6_10
Contributors: Mireia Valverde; Joan Josep Carvajal; María Ercilia García Álvarez; Maria Dolores Jiménez López; María del Mar Reguero; Montserrat Castelló
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ANALYSIS OF RESEARCH SUPERVISION DEVELOPMENT: A COMPARISON BETWEEN SPAIN AND AUSTRALIA

2024-07 | Conference paper
DOI: 10.21125/edulearn.2024.1880
Contributors: Genesis Guarimata Salinas; Joan Josep Carvajal; Mar Reguero; Mireia Valverde; Cally Guerin
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EMPOWERING DOCTORAL SUPERVISORS AS SERVANT LEADERS: FOSTERING A CULTURE OF CARE AND SUPPORT

2024-07 | Conference paper
DOI: 10.21125/edulearn.2024.1883
Contributors: Genesis Guarimata Salinas; Joan Josep Carvajal; Mar Reguero; Mireia Valverde; Inger Mewburn
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Crossref

Mechanistic Insights of Photocatalytic CO2 Reduction: Experimental versus Computational Studies

European Journal of Inorganic Chemistry
2022-05-17 | Journal article
DOI: 10.1002/ejic.202100975
Contributors: Anna M. Masdeu‐Bultó; Mar Reguero; Carmen Claver
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Crossref

RESULTS OF A TRAINING INTERVENTION TO IMPROVE PHD SUPERVISION PRACTICES

2022-03 | Conference paper
DOI: 10.21125/inted.2022.1231
Contributors: Genesis Guarimata-Salinas; Joan Josep Carvajal; Ercilia García-Álvarez; M. Dolores Jiménez-López; Mar Reguero; Mireia Valverde
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Crossref

Crystal Structure and DFT Calculations of Zn(II)-NN’O Schiff Base Complex

Journal of Chemical Crystallography
2021-09-07 | Journal article
DOI: 10.1007/s10870-020-00865-y
Contributors: Siham Iksi; Farid El Guemmout; Mar Reguero; Anna M. Masdeu-Bultó; Ali Aghmiz
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Crossref

Recent advances in the use of catalysts based on natural products for the conversion of CO2 into cyclic carbonates

Green Chemistry
2020 | Journal article
DOI: 10.1039/D0GC01870H
Contributors: Carmen Claver; Md Bin Yeamin; Mar Reguero; Anna M. Masdeu-Bultó
Source: check_circle
Crossref

Why thermal isomerization of the chromic switch spiropyran-merocyanine is enhance in polar protic solvents. A computational study of the reaction mechanism

Physica Scripta
2020-05-01 | Journal article
DOI: 10.1088/1402-4896/ab5ff2
Contributors: Olha Kovalenko; Mar Reguero
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Crossref

Computer-aided design of short-lived phosphorescent Ru(II) polarity probes

Dyes and Pigments
2019-03 | Journal article
DOI: 10.1016/j.dyepig.2018.10.015
Contributors: Guido Ielasi; Gerard Alcover; Josep Casellas; Coen de Graaf; Guillermo Orellana; Mar Reguero
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Crossref

Photosensitization Versus Photocyclization: Competitive Reactions of Phenylphenalenone in Its Role as Phytoanticipins in Plant Defense Strategies

The Journal of Physical Chemistry A
2018-01-25 | Journal article
DOI: 10.1021/acs.jpca.7b11569
Contributors: Josep Casellas; Mar Reguero
Source: check_circle
Crossref

Phenylazopyridine as Switch in Photochemical Reactions. A Detailed Computational Description of the Mechanism of Its Photoisomerization

Materials
2017-11-23 | Journal article
DOI: 10.3390/ma10121342
Contributors: Josep Casellas; Gerard Alcover-Fortuny; Coen De Graaf; Mar Reguero
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Crossref
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Excited‐State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms

ChemPhysChem
2016-10-05 | Journal article
DOI: 10.1002/cphc.201600502
Contributors: Josep Casellas; Michael J. Bearpark; Mar Reguero
Source: check_circle
Crossref

Looking for the species responsible of the anomalous fluorescence band in ortho-, meta- and para-(di-tert-butylamino)benzonitrile

Computational and Theoretical Chemistry
2014 | Journal article
DOI:

10.1016/j.comptc.2014.04.001
Contributors: Mercier, Yannick; Reguero, Mar
Source: Self-asserted source
Mar Reguero via ResearcherID
grade
Preferred source (of 2)‎

Methods for Describing Open-Shell Systems: Following the Trail of Rosa Caballol's Research

International Journal of Quantum Chemistry
2014 | Journal article
DOI:

10.1002/qua.24601
Contributors: de Graaf, Coen; Reguero, Mar
Source: Self-asserted source
Mar Reguero via ResearcherID

Pd(II) complexes with 3,3 '-substituted bipyridine ligands: Synthesis, crystal structure, DFT calculations and catalytic studies in compressed carbon dioxide

Inorganica Chimica Acta
2014 | Journal article
DOI:

10.1016/j.ica.2013.09.053
Contributors: Campos-Carrasco, Ariadna; Bruce, Marlene; Reguero, Mar; Masdeu-Bulto, Anna M.
Source: Self-asserted source
Mar Reguero via ResearcherID

Cationic Palladium(II) Complexes for CO/Vinyl Arene Copolymerization in the Presence of Carbon Dioxide

Organometallics
2011 | Journal article
DOI:

10.1021/om200642s
Contributors: Campos-Carrasco, Ariadna; Estorach, Clara Tortosa; Bastero, Arnaia; Reguero, Mar; Masdeu-Bulto, Anna M.; Francio, Giancarlo; Leitner, Walter; D'Amora, Angela; Milani, Barbara
Source: Self-asserted source
Mar Reguero via ResearcherID

Comparison of the Deactivation Mechanism of 5-Fluorouracil with That of Its Parent System, Uracil: The Need of the Use of the MS-CASPT2 Method

International Journal of Quantum Chemistry
2011 | Journal article
DOI:

10.1002/qua.23027
Contributors: Mercier, Yannick; Reguero, Mar
Source: Self-asserted source
Mar Reguero via ResearcherID

Mechanism of the photochemical process of singlet oxygen production by phenalenone

Physical Chemistry Chemical Physics
2011 | Journal article
DOI:

10.1039/c0cp01827a
Contributors: Segado, Mireia; Reguero, Mar
Source: Self-asserted source
Mar Reguero via ResearcherID

Understanding the differences in photochemical properties of substituted aminopyrimidines

Theoretical Chemistry Accounts
2011 | Journal article
DOI:

10.1007/s00214-010-0815-6
Contributors: Segado, Mireia; Carvajal, Maria-Angels; Gomez, Isabel; Reguero, Mar
Source: Self-asserted source
Mar Reguero via ResearcherID

On the mechanism of the photoinduced magnetism in copper octacyanomolybdates

Chemical Communications
2010 | Journal article
DOI:

10.1039/c0cc00792g
Contributors: Carvajal, Maria-Angels; Reguero, Mar; de Graaf, Coen
Source: Self-asserted source
Mar Reguero via ResearcherID

The Peculiar Spectral Properties of Amino-Substituted Uracils: A Combined Theoretical and Experimental Study

Journal of Physical Chemistry B
2010 | Journal article
DOI:

10.1021/jp105267q
Contributors: Banyasz, Akos; Karpati, Szilvia; Mercier, Yannick; Reguero, Mar; Gustavsson, Thomas; Markovitsi, Dimitra; Improta, Roberto
Source: Self-asserted source
Mar Reguero via ResearcherID

The decay from the dark n pi* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water

Journal of Physical Chemistry B
2008 | Journal article
DOI:

10.1021/jp804785p
Contributors: Mercier, Yannick; Santoro, Fabrizio; Reguero, Mar; Improta, Roberto
Source: Self-asserted source
Mar Reguero via ResearcherID

The Difference-Dedicated Configuration Interaction Method: An Accurate Procedure to Calculate Energy Transitions

Afinidad
2007 | Journal article
Contributors: Bordas, E.; Cabrero, J.; de Graaf, C.; Igual, J.; Reguero, M.; Caballol, R.
Source: Self-asserted source
Mar Reguero via ResearcherID

Efficient photochemical merocyanine-to-spiropyran ring closure mechanism through an extended conical intersection seam. A model CASSCF/CASPT2 study

Journal of Physical Chemistry A
2006 | Journal article
DOI:

10.1021/jp056208u
Contributors: Gomez, I.; Reguero, M.; Robb, M. A.
Source: Self-asserted source
Mar Reguero via ResearcherID

New insights into the interconversion mechanism between phenol and its isomers

Journal of Molecular Structure-Theochem
2006 | Journal article
DOI:

10.1016/j.theochem.2006.03.034
Contributors: Gomez, Isabel; Rodriguez, Elena; Reguero, Mar
Source: Self-asserted source
Mar Reguero via ResearcherID

Substituent and solvent influence on the nature of the oxyallyl intermediate in the rearrangement of bicyclo 3.1.0 hex-3-en-2-ones

Molecular Physics
2006 | Journal article
DOI:

10.1080/00268970500418026
Contributors: Gomez, I.; Reguero, M.
Source: Self-asserted source
Mar Reguero via ResearcherID

Theoretical investigation of luminescence behavior as a function of alkyl chain size in 4-aminobenzonitrile alicyclic derivatives

Journal of Physical Chemistry A
2006 | Journal article
DOI:

10.1021/jp062926k
Contributors: Gomez, Isabel; Mercier, Yannick; Reguero, Mar
Source: Self-asserted source
Mar Reguero via ResearcherID

Unified model for the ultrafast decay of pyrimidine nucleobases

Journal of Physical Chemistry B
2006 | Journal article
DOI:

10.1021/jp066874a
Contributors: Merchan, Manuela; Gonzalez-Luque, Remedios; Climent, Teresa; Serrano-Andres, Luis; Rodriuguez, Elena; Reguero, Mar; Pelaez, Daniel
Source: Self-asserted source
Mar Reguero via ResearcherID

Intramolecular charge transfer in 4-aminobenzonitriles does not necessarily need the twist

Journal of the American Chemical Society
2005 | Journal article
DOI:

10.1021/ja042413w
Contributors: Gomez, I.; Reguero, M.; Boggio-Pasqua, M.; Robb, M. A.
Source: Self-asserted source
Mar Reguero via ResearcherID

Ab initio study of the singlet-triplet relative stability of 2,6-dibromo-2 ',6 '-bistrifluoromethyl-diphenylmethylene

Chemical Physics
2004 | Journal article
DOI:

10.1016/j.chemphys.2004.05.013
Contributors: Rodriguez, E.; Caballol, R.; Reguero, M.
Source: Self-asserted source
Mar Reguero via ResearcherID

The DDCI method applied to reactivity: Chemiluminescent decomposition of dioxetane

Journal of Physical Chemistry A
2002 | Journal article
DOI:

10.1021/jp0117011
Contributors: Rodriguez, E.; Reguero, M.
Source: Self-asserted source
Mar Reguero via ResearcherID

Thermal and photochemical rearrangement of bicyclo 3.1.0 hex-3-en-2-one to the ketonic tautomer of phenol. Computational evidence for the formation of a diradical rather than a zwitterionic intermediate

Journal of the American Chemical Society
2002 | Journal article
DOI:

10.1021/ja0204473
Contributors: Gomez, I.; Olivella, S.; Reguero, M.; Riera, A.; Sole, A.
Source: Self-asserted source
Mar Reguero via ResearcherID

The controversial ground state of tetramethyleneethane. An ab initio CI study

Journal of Physical Chemistry A
2000 | Journal article
DOI:

10.1021/jp000278d
Contributors: Rodriguez, E.; Reguero, M.; Caballol, R.
Source: Self-asserted source
Mar Reguero via ResearcherID

A model study of the mechanism of the type B (di-pi-methane) and lumiketone rearrangement in rotationally constrained alpha,beta-enones

Journal of Organic Chemistry
1997 | Journal article
DOI:

10.1021/jo961204u
Contributors: Reguero, M.; Bernardi, F.; Olivucci, M.; Robb, M. A.
Source: Self-asserted source
Mar Reguero via ResearcherID

Application of the iterative difference-dedicated configuration interaction method to the determination of excitation energies in some benchmark systems: Be, CH+, BH and CH2

Theoretical Chemistry Accounts
1997 | Journal article
DOI:

10.1007/s002140050277
Contributors: Garcia, V. M.; Reguero, M.; Caballol, R.
Source: Self-asserted source
Mar Reguero via ResearcherID

Calculation of small transition energies from a dressed configuration interaction

Chemical Physics Letters
1997 | Journal article
DOI:

10.1016/s0009-2614(96)01476-5
Contributors: Reguero, M.; Caballol, R.; Heully, J. L.; Malrieu, J. P.
Source: Self-asserted source
Mar Reguero via ResearcherID

EXCITED-STATE POTENTIAL SURFACE CROSSINGS IN ACROLEIN - A MODEL FOR UNDERSTANDING THE PHOTOCHEMISTRY AND PHOTOPHYSICS OF ALPHA,BETA-ENONES

Journal of the American Chemical Society
1994 | Journal article
DOI:

10.1021/ja00084a056
Contributors: Reguero, M.; Olivucci, M.; Bernardi, F.; Robb, M. A.
Source: Self-asserted source
Mar Reguero via ResearcherID

A CONCERTED NONADIABATIC REACTION-PATH FOR THE SINGLET DI-PI-METHANE REARRANGEMENT

Journal of the American Chemical Society
1993 | Journal article
DOI:

10.1021/ja00058a083
Contributors: Reguero, M.; Bernardi, F.; Jones, H.; Olivucci, M.; Ragazos, I. N.; Robb, M. A.
Source: Self-asserted source
Mar Reguero via ResearcherID

A CRITERION FOR DETERMINING A FINITE BASIS-SET FOR CALCULATING POTENTIAL-ENERGY CURVES AND SURFACES

Theochem-Journal of Molecular Structure
1993 | Journal article
Contributors: Lain, L.; Torre, A.; Reguero, M.; Valdemoro, C.
Source: Self-asserted source
Mar Reguero via ResearcherID

AN MCSCF STUDY OF THE EFFECT OF SUBSTITUENTS AND SOLVENT ON THE 2+2 CYCLOADDITION OF TERT-BUTYLCYANOKETENE TO PHENYLETHENE

Journal of the Chemical Society-Perkin Transactions 2
1993 | Journal article
DOI:

10.1039/p29930001499
Contributors: Reguero, M.; Pappalardo, R. R.; Robb, M. A.; Rzepa, H. S.
Source: Self-asserted source
Mar Reguero via ResearcherID

CALCULATION OF SOLVATOCHROMIC SHIFTS USING MC-SCF THEORY - THE N-PI-ASTERISK TRANSITION OF ACETONE

Chemical Physics Letters
1993 | Journal article
DOI:

10.1016/0009-2614(93)87100-h
Contributors: Pappalardo, R. R.; Reguero, M.; Robb, M. A.; Frish, M.
Source: Self-asserted source
Mar Reguero via ResearcherID

CHEMILUMINESCENT DECOMPOSITION OF 1,2-DIOXETANES - AN MC-SCF-MP2 STUDY WITH VB ANALYSIS

Journal of the American Chemical Society
1991 | Journal article
DOI:

10.1021/ja00005a018
Contributors: Reguero, M.; Bernardi, F.; Bottoni, A.; Olivucci, M.; Robb, M. A.
Source: Self-asserted source
Mar Reguero via ResearcherID

GAS GAS EQUILIBRIUM OF MIXTURES OF NOBLE-GASES AT HIGH-PRESSURES FROM A PERTURBATION-THEORY

Physics and Chemistry of Liquids
1989 | Journal article
DOI:

10.1080/00319108908031699
Contributors: Lago, S.; Padilla, P.; Reguero, M.
Source: Self-asserted source
Mar Reguero via ResearcherID

A NEW PARTITIONING OF THE TOTAL ENERGY AND ITS APPLICATION TO AN ANALYSIS OF A NON-VARIATIONAL APPROACH TO MANY-ELECTRON THEORY

Chemical Physics Letters
1988 | Journal article
DOI:

10.1016/0009-2614(88)85087-5
Contributors: Valdemoro, C.; Reguero, M.; Lain, L.
Source: Self-asserted source
Mar Reguero via ResearcherID

Peer review (6 reviews for 6 publications/grants)

Review activity for ACS omega. (1)
Review activity for ACS sustainable chemistry & engineering. (1)
Review activity for ChemPhysChem. (1)
Review activity for ChemPlusChem. (1)
Review activity for Journal of inorganic and organometallic polymers and materials. (1)
Review activity for Journal of the American Chemical Society. (1)
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