List of works - Michal Pitoňák

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

article by Martin Korth et al published 12 January 2010 in Journal of Chemical Theory and Computation

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

scientific article published in June 2013

Ab initiostudy of the stability of beryllium clusters: accurate calculations for Be2 − 6

scientific article published on 21 March 2012

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

scientific article published on 4 June 2012

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

scientific article published on 23 December 2009

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

scientific article

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

scientific article published on November 2008

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

scientific article published in October 2009

Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy

scientific article

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

scientific article

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

article

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

scientific article published on 01 July 2009

Coupled Cluster Calculations: Ovos as an Alternative Avenue Towards Treating Still Larger Molecules

scientific article published in 2010

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

scientific article published on 01 May 2012

Electron affinity of the O2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach

scientific article published on 20 May 2008

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

scientific article published in April 2008

Fe-Li Interactions in Ferrocenyllithium Compounds

scientific article published on 30 November 2016

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

article

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

scientific article published in August 2008

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

Interactions of model biomolecules. Benchmark CC calculations within MOLCAS

MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration

scientific article published on 11 January 2013

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

scientific article published on 19 November 2013

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

scientific article published on 19 February 2018

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

scientific article published on 9 December 2009

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations.

scientific article published on 27 January 2011

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

scientific article published in August 2006

Optimized virtual orbitals for correlated calculations: an alternative approach

scientific article published on 10 August 2005

Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

scholarly article by Jan Řezáč et al published 2008 in Collection of Czechoslovak Chemical Communications

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

Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

scientific article

The accuracy of quantum chemical methods for large noncovalent complexes.

scientific article published on August 2013

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

scientific article published on 18 December 2009

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

scientific article

List of works by Michal Pitoňák

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

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

Ab initiostudy of the stability of beryllium clusters: accurate calculations for Be2 − 6

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

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

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

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

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

Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy

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

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

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

Coupled Cluster Calculations: Ovos as an Alternative Avenue Towards Treating Still Larger Molecules

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

Electron affinity of the O2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach

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

Fe-Li Interactions in Ferrocenyllithium Compounds

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

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

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

Interactions of model biomolecules. Benchmark CC calculations within MOLCAS

MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration

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

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

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

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations.

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

Optimized virtual orbitals for correlated calculations: an alternative approach

Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

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

Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

The accuracy of quantum chemical methods for large noncovalent complexes.

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

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