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ResearcherID: I-7254-2015

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Works (48)

DFT Modeling of Polyethylene Chains Cross-linked by Selected ns1 and ns2 Metal Atoms

The Journal of Physical Chemistry A
2024-09-12 | Journal article
DOI: 10.1021/acs.jpca.4c04755
Contributors: Dávid Vrška; Miroslav Urban; Pavel Neogrády; Jiří Pittner; Martin Blaško; Michal Pitoňák
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Crossref

SchNetPack Hyperparameter Optimization for a More Reliable Top Docking Scores Prediction

The Journal of Physical Chemistry B
2024-05-23 | Journal article
DOI: 10.1021/acs.jpcb.4c00296
Contributors: Ján Matúška; Lukas Bucinsky; Marián Gall; Michal Pitoňák; Marek Štekláč
Source: check_circle
Crossref

Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels

The Journal of Chemical Physics
2024-05-07 | Journal article
DOI: 10.1063/5.0205448
Contributors: Dávid Vrška; Michal Pitoňák; Tomáš Bučko
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Crossref

Advances and critical assessment of machine learning techniques for prediction of docking scores

International Journal of Quantum Chemistry
2023-12-15 | Journal article
DOI: 10.1002/qua.27110
Contributors: Lukas Bucinsky; Marián Gall; Ján Matúška; Michal Pitoňák; Marek Štekláč
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Crossref

Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2 and C2Au4

International Journal of Quantum Chemistry
2023-12-15 | Journal article
DOI: 10.1002/qua.27122
Contributors: Dávid Vrška; Pavel Neogrády; Vladimir Kellö; Miroslav Urban; Michal Pitoňák
Source: check_circle
Crossref

Assessment of scalar relativistic effects on halogen bonding and σ‐hole properties

International Journal of Quantum Chemistry
2020-12-05 | Journal article
DOI: 10.1002/qua.26392
Contributors: Michal H. Kolář; Denisa Suchá; Michal Pitoňák
Source: check_circle
Crossref

Off‐center Gaussian functions: Applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions

International Journal of Quantum Chemistry
2018-07-15 | Journal article
DOI: 10.1002/qua.25580
Contributors: Miroslav Melicherčík; Denisa Suchá; Pavel Neogrády; Michal Pitoňák
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Crossref

Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite.

Journal of chemical theory and computation
2017 | Journal article
DOI: 10.1021/acs.jctc.6b01130
WOSUID:

MEDLINE:28145699
Contributors: Karlicky, Frantisek; Otyepkova, Eva; Lo, Rabindranath; Pitonak, Michal; Jurecka, Petr; Pykal, Martin; Hobza, Pavel; Otyepka, Michal
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Caesium hydride: MS-CASPT2 potential energy curves and A(1)Sigma(+)-> X-1 Sigma(+) absorption/emission spectroscopy

Journal of Chemical Physics
2017 | Journal article
DOI: 10.1063/1.4978065
WOSUID:

WOS:000397313300018
Contributors: Skoviera, J.; Neogrady, P.; Louis, F.; Pitonak, M.; Cernusak, I.
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Fe-Li Interactions in Ferrocenyllithium Compounds

European Journal of Inorganic Chemistry
2017 | Journal article
DOI: 10.1002/ejic.201601114
WOSUID:

WOS:000393404400035
Contributors: Malastova, Andrea; Vallo, Jan; Almassy, Ambroz; Pitonak, Michal; Neogrady, Pavel; Sebesta, Radovan
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Interactions of Model Biomolecules. Benchmark CC Calculations within MOLCAS

Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010 (Iccmse-2010)
2015 | Book chapter
DOI: 10.1063/1.4906645
WOSUID:

WOS:000354845400020
Contributors: Urban, Miroslav; Pitonak, Michal; Neogrady, Pavel; Dedikova, Pavlina; Hobza, Pavel; Simos, TE; Maroulis, G
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Be3-6

Chemical Physics Letters
2013 | Journal article
DOI: 10.1016/j.cplett.2013.04.008
WOSUID:

WOS:000319332800003
Contributors: Sulka, Martin; Pitonak, Michal; Cernusak, Ivan; Urban, Miroslav; Neogrady, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

Journal of Chemical Theory and Computation
2013 | Journal article
DOI: 10.1021/ct400036b
WOSUID:

WOS:000323193500011
Contributors: Sedlak, Robert; Janowski, Tomasz; Pitonak, Michal; Rezac, Jan; Pulay, Peter; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration

Chemphyschem
2013 | Journal article
DOI: 10.1002/cphc.201200850
WOSUID:

WOS:000316212800007
Contributors: Sedlak, Robert; Riley, Kevin E.; Rezac, Jan; Pitonak, Michal; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

Journal of Chemical Theory and Computation
2013 | Journal article
DOI: 10.1021/ct400692b
WOSUID:

WOS:000328437500010
Contributors: Melichercik, Miroslav; Pitonak, Michal; Kelloe, Vladimir; Hobza, Pavel; Neogrady, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Ab initio study of the stability of beryllium clusters: accurate calculations for Be2-6

Journal of Physics B-Atomic Molecular and Optical Physics
2012 | Journal article
DOI: 10.1088/0953-4075/45/8/085102
WOSUID:

WOS:000302778700005
Contributors: Sulka, Martin; Labanc, Daniel; Kovac, Martin; Pitonak, Michal; Cernusak, Ivan; Neogrady, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers

Journal of Chemical Theory and Computation
2012 | Journal article
DOI: 10.1021/ct300215p
WOSUID:

WOS:000306245900013
Contributors: Granatier, Jaroslav; Pitonak, Michal; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

Journal of Chemical Theory and Computation
2012 | Journal article
DOI: 10.1021/ct3003018
WOSUID:

WOS:000305092400007
Contributors: Bostrom, Jonas; Pitonak, Michal; Aquilante, Francesco; Neogrady, Pavel; Pedersen, Thomas Bondo; Lindh, Roland
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations

International Journal of Quantum Chemistry
2012 | Journal article
DOI: 10.1002/qua.23014
WOSUID:

WOS:000299079200002
Contributors: Kraus, Michal; Pitonak, Michal; Hobza, Pavel; Urban, Miroslav; Neogrady, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes

Journal of Chemical Theory and Computation
2011 | Journal article
DOI: 10.1021/ct200484e
WOSUID:

WOS:000298118000008
Contributors: Cerny, Jiri; Pitonak, Michal; Riley, Kevin E.; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

H-Bonding Cooperativity Effects in Amyloids: Quantum Mechanical and Molecular Mechanics Study

Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics
2011 | Journal article
DOI: 10.1524/zpch.2011.0109
WOSUID:

WOS:000292526800008
Contributors: Prenosil, Ondrej; Pitonak, Michal; Sedlak, Robert; Kabelac, Martin; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H center dot center dot center dot pi): WFT and DFT Calculations (vol 6, pg 66, 2010)

Journal of Chemical Theory and Computation
2011 | Journal article
DOI: 10.1021/ct200019g
WOSUID:

WOS:000287991300030
Contributors: Riley, Kevin E.; Pitonak, Michal; Cerny, Jir; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

PARALLELIZED IMPLEMENTATION OF THE CCSD(T) METHOD IN MOLCAS USING OPTIMIZED VIRTUAL ORBITALS SPACE AND CHOLESKY DECOMPOSED TWO-ELECTRON INTEGRALS

Collection of Czechoslovak Chemical Communications
2011 | Journal article
DOI: 10.1135/cccc2011048
WOSUID:

WOS:000291434900006
Contributors: Pitonak, Michal; Aquilante, Francesco; Hobza, Pavel; Neogrady, Pavel; Noga, Jozef; Urban, Miroslav
Source: Self-asserted source
Michal Pitoňák via ResearcherID

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

Journal of Chemical Theory and Computation
2010 | Journal article
DOI: 10.1021/ct900541n
WOSUID:

WOS:000274757000034
Contributors: Korth, Martin; Pitonak, Michal; Rezac, Jan; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

Journal of Chemical Theory and Computation
2010 | Journal article
DOI: 10.1021/ct9005882
WOSUID:

WOS:000274757000017
Contributors: Pitonak, Michal; Hesselmann, Andreas
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

Journal of Chemical Theory and Computation
2010 | Journal article
DOI: 10.1021/ct1002253
WOSUID:

WOS:000280661600010
Contributors: Grafova, Lucie; Pitonak, Michal; Rezac, Jan; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

COUPLED CLUSTER CALCULATIONS: OVOS AS AN ALTERNATIVE AVENUE TOWARDS TREATING STILL LARGER MOLECULES

Recent Progress in Coupled Cluster Methods: Theory and Applications
2010 | Journal article
DOI: 10.1007/978-90-481-2885-3_16
WOSUID:

WOS:000280486600016
Contributors: Neogrady, Pavel; Pitonak, Michal; Granatier, Jaroslav; Urban, Miroslav; Carsky, P; Paldus, J; Pittner, J
Source: Self-asserted source
Michal Pitoňák via ResearcherID

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H center dot center dot center dot pi): WFT and DFT Calculations

Journal of Chemical Theory and Computation
2010 | Journal article
DOI: 10.1021/ct900376r
WOSUID:

WOS:000274757000008
Contributors: Riley, Kevin E.; Pitonak, Michal; Cerny, Jiri; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Software News and Update MOLCAS 7: The Next Generation

Journal of Computational Chemistry
2010 | Journal article
DOI: 10.1002/jcc.21318
WOSUID:

WOS:000273186800021
Contributors: Aquilante, Francesco; De Vico, Luca; Ferre, Nicolas; Ghigo, Giovanni; Malmqvist, Per-Ake; Neogrady, Pavel; Pedersen, Thomas Bondo; Pitonak, Michal; Reiher, Markus; Roos, Bjorn O. et al.
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions

Physical Chemistry Chemical Physics
2010 | Journal article
DOI: 10.1039/c0cp00158a
WOSUID:

WOS:000281007200005
Contributors: Pitonak, Michal; Rezac, Jan; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

Chemical Reviews
2010 | Journal article
DOI: 10.1021/cr1000173
WOSUID:

WOS:000281840400003
Contributors: Riley, Kevin E.; Pitonak, Michel; Jurecka, Petr; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study

Physical Chemistry Chemical Physics
2010 | Journal article
DOI: 10.1039/b919354e
WOSUID:

WOS:000274072900017
Contributors: Pitonak, M.; Neogrady, P.; Hobza, P.
Source: Self-asserted source
Michal Pitoňák via ResearcherID

CCSD(T) calculations of the electron affinity of the uracil molecule

Chemical Physics Letters
2009 | Journal article
DOI: 10.1016/j.cplett.2009.09.034
WOSUID:

WOS:000270902900024
Contributors: Dedikova, Pavlina; Demovic, Lukas; Pitonak, Michal; Neogrady, Pavel; Urban, Miroslav
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives

Journal of Chemical Theory and Computation
2009 | Journal article
DOI: 10.1021/ct900126q
WOSUID:

WOS:000268232500006
Contributors: Pitonak, M.; Janowski, T.; Neogrady, P.; Pulay, P.; Hobza, P.
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

Chemphyschem
2009 | Journal article
DOI: 10.1002/cphc.200800718
WOSUID:

WOS:000262870500038
Contributors: Pitonak, Michal; Neogrady, Pavel; Cerny, Jiri; Grimme, Stefan; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field

Physical Chemistry Chemical Physics
2008 | Journal article
DOI: 10.1039/b719294k
WOSUID:

WOS:000255739200018
Contributors: Valdes, Haydee; Pluhackova, Kristyna; Pitonak, Michal; Rezac, Jan; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

Journal of Chemical Theory and Computation
2008 | Journal article
DOI: 10.1021/ct800229h
WOSUID:

WOS:000260851300003
Contributors: Pitonak, M.; Neogrady, P.; Rezac, J.; Jurecka, P.; Urban, M.; Hobza, P.
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Electron affinity of the O-2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach

International Journal of Quantum Chemistry
2008 | Journal article
DOI: 10.1002/qua.21743
WOSUID:

WOS:000258892800011
Contributors: Sulka, Martin; Pitonak, Michal; Neogrady, Pavel; Urban, Miroslav
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]Helicenes and Phe-Gly-Phe tripeptide

Journal of Computational Chemistry
2008 | Journal article
DOI: 10.1002/jcc.20841
WOSUID:

WOS:000254766400002
Contributors: Valdes, Haydee; Klusak, Vojtech; Pitonak, Michal; Exner, Otto; Stary, Ivo; Hobza, Pavel; Rulisek, Lubomir
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer

Chemphyschem
2008 | Journal article
DOI: 10.1002/cphc.200800286
WOSUID:

WOS:000258368700022
Contributors: Pitonak, Michal; Riley, Kevin E.; Neogrady, Pavel; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

QUANTUM CHEMICAL BENCHMARK ENERGY AND GEOMETRY DATABASE FOR MOLECULAR CLUSTERS AND COMPLEX MOLECULAR SYSTEMS (www.begdb.com): A USERS MANUAL AND EXAMPLES

Collection of Czechoslovak Chemical Communications
2008 | Journal article
DOI: 10.1135/cccc20081261
WOSUID:

WOS:000263121400003
Contributors: Rezac, Jan; Jurecka, Petr; Riley, Kevin E.; Cerny, Jiri; Valdes, Haydee; Pluhackova, Kristyna; Berka, Karel; Rezac, Tomas; Pitonak, Michal; Vondrasek, Jiri et al.
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Toward more efficient CCSD(T) calculations of intermolecular interactions in model hydrogen-bonded and stacked dimers

Journal of Physical Chemistry a
2008 | Journal article
DOI: 10.1021/jp8033903
WOSUID:

WOS:000257926900040
Contributors: Dedikova, Pavlina; Pitonak, Michal; Neogrady, Pavel; Cernusak, Ivan; Urban, Miroslav
Source: Self-asserted source
Michal Pitoňák via ResearcherID

C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation

Chemphyschem
2007 | Journal article
DOI: 10.1002/cphc.200700415
WOSUID:

WOS:000250253500012
Contributors: Wang, Weizhou; Pitonak, Michal; Hobza, Pavel
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Optimized virtual orbitals for correlated calculations: Towards large scale CCSD(T) calculations of molecular dipole moments and polarizabilities

Journal of Molecular Structure-Theochem
2006 | Journal article
DOI: 10.1016/j.theochem.2006.05.018
WOSUID:

WOS:000241168600009
Contributors: Pitonak, Michal; Holka, Filip; Neogrady, Pavel; Urban, Miroslav
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations

Molecular Physics
2006 | Journal article
DOI: 10.1080/00268970600662390
WOSUID:

WOS:000238612500025
Contributors: Pitonak, M; Neogrady, P; Kello, V; Urban, M
Source: Self-asserted source
Michal Pitoňák via ResearcherID

A study of H2S center dot center dot center dot NO+ complex

Molecular Physics
2005 | Journal article
DOI: 10.1080/00268970500174322
WOSUID:

WOS:000230485700034
Contributors: Uhlar, M; Pitonak, M; Cernusak, I
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Excited-state potential energy surfaces of silaethylene: a MRCI investigation

Molecular Physics
2005 | Journal article
DOI: 10.1080/00268970412331333573
WOSUID:

WOS:000228583300012
Contributors: Pitonak, M; Lischka, H
Source: Self-asserted source
Michal Pitoňák via ResearcherID

Optimized virtual orbitals for correlated calculations: an alternative approach

Molecular Physics
2005 | Journal article
DOI: 10.1080/00268970500096251
WOSUID:

WOS:000230485700019
Contributors: Neogrady, P; Pitonak, M; Urban, M
Source: Self-asserted source
Michal Pitoňák via ResearcherID
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