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Hierarchy of the Collective Effects in Water Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-02, Vol.120 (4), p.631-638

2016

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A basis set superposition error‐free second‐order perturbation theory from Hermitian chemical Hamiltonian approach self‐consistent field canonic orbitals

International journal of quantum chemistry, 2022-04, Vol.122 (8), p.n/a

2022

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Nine questions on energy decomposition analysis

Journal of computational chemistry, 2019-10, Vol.40 (26), p.2248-2283

2019

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On Dipole Moments and Hydrogen Bond Identification in Water Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-06, Vol.120 (25), p.4408-4417

2016

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Many-Body Energy Decomposition with Basis Set Superposition Error Corrections

Journal of chemical theory and computation, 2017-05, Vol.13 (5), p.1883-1886

2017

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Toward a Unique Definition of the Local Spin

Journal of chemical theory and computation, 2012-04, Vol.8 (4), p.1270-1279

2012

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Effective atomic orbitals: A tool for understanding electronic structure of molecules

International journal of quantum chemistry, 2014-08, Vol.114 (16), p.1041-1047

Mayer, István

2014

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The influence of cations on the dipole moments of neighboring polar molecules

International journal of quantum chemistry, 2022-04, Vol.122 (8), p.n/a

2022

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Analytical derivation of the Hückel “4n + 2 rule”

Theoretical chemistry accounts, 2010-03, Vol.125 (3-6), p.203-206

Mayer, István

2010

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The atomic orbitals of the topological atom

The Journal of chemical physics, 2013-06, Vol.138 (21), p.214107-214107

2013

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Hierarchy of counterpoise corrections for N-body clusters: generalization of the Boys-Bernardi scheme

Chemical physics letters, 1997-08, Vol.275 (1), p.46-55

1997

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Molecular energy decompositions

EPJ Web of conferences, 2012-01, Vol.34, p.2002

2012

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Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions

Mayer, István

1, 2017

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Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.3961-3963

2017

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Dissecting the Hindered Rotation of Ethane

Chemphyschem, 2009-08, Vol.10 (12), p.1987-1992

2009

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An extension of the virial theorem for general wave functions

Chemical physics letters, 2007-11, Vol.449 (1), p.221-226

2007

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Two- and three-body, and relaxation energy terms in water clusters: Application of the hierarchical BSSE corrected decomposition scheme

Journal of molecular liquids, 2019-07, Vol.285, p.171-177

2019

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Local spins: improved Hilbert-space analysis

Physical chemistry chemical physics : PCCP, 2012-11, Vol.14 (44), p.15291-15298

2012

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Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

The Journal of chemical physics, 2011-03

2011

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Energy partitioning for "fuzzy" atoms

The Journal of chemical physics, 2011-03

2011

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Effective atomic orbitals for fuzzy atoms

The Journal of chemical physics, 2011-03

2011

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One- and two-center physical space partitioning of the energy in the density functional theory

The Journal of chemical physics, 2011-03

2011

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The effect of protonation site on bond strengths in simple peptides: Application of ab initio and modified neglect of differential overlap bond orders and modified neglect of differential overlap energy partitioning

Journal of the American Society for Mass Spectrometry, 1994-08, Vol.5 (8), p.704-717

1994

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Covalent Bond Orders and Atomic Valence Indices in the Topological Theory of Atoms in Molecules

Journal of physical chemistry (1952), 1994-05, Vol.98 (20), p.5244-5248

1994

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Some Formal Aspects of the Theory of Intermolecular Interactions and of the BSSE Problem

Collection of Czechoslovak chemical communications, 2008-11, Vol.73 (11), p.1391-1414

Mayer, István

2008

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Hierarchy of the Collective Effects in Water Clusters

A basis set superposition error‐free second‐order perturbation theory from Hermitian chemical Hamiltonian approach self‐consistent field canonic orbitals

Nine questions on energy decomposition analysis

On Dipole Moments and Hydrogen Bond Identification in Water Clusters

Many-Body Energy Decomposition with Basis Set Superposition Error Corrections

Toward a Unique Definition of the Local Spin

Effective atomic orbitals: A tool for understanding electronic structure of molecules

The influence of cations on the dipole moments of neighboring polar molecules

Analytical derivation of the Hückel “4n + 2 rule”

The atomic orbitals of the topological atom

Hierarchy of counterpoise corrections for N-body clusters: generalization of the Boys-Bernardi scheme

Molecular energy decompositions

Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions

Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory

Dissecting the Hindered Rotation of Ethane

An extension of the virial theorem for general wave functions

Two- and three-body, and relaxation energy terms in water clusters: Application of the hierarchical BSSE corrected decomposition scheme

Local spins: improved Hilbert-space analysis

Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

Energy partitioning for "fuzzy" atoms

Effective atomic orbitals for fuzzy atoms

One- and two-center physical space partitioning of the energy in the density functional theory

The effect of protonation site on bond strengths in simple peptides: Application of ab initio and modified neglect of differential overlap bond orders and modified neglect of differential overlap energy partitioning

Covalent Bond Orders and Atomic Valence Indices in the Topological Theory of Atoms in Molecules

Some Formal Aspects of the Theory of Intermolecular Interactions and of the BSSE Problem

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