I. Mayer

发表

The Electron Correlation

I. Mayer, 2003 .

On Löwdin's method of symmetric orthogonalization*

I. Mayer, 2002 .

Hierarchy of the Collective Effects in Water Clusters.

I. Bakó, I. Mayer, 2016, The journal of physical chemistry. A.

A Connection between Special Theory of Relativity and Quantum Theory

I. Mayer, 2012, 1207.3180.

Charge, bond order and valence in the AB initio SCF theory

István Mayer, I. Mayer, 1983 .

Bond order and valence: Relations to Mulliken's population analysis

István Mayer, I. Mayer, 1984 .

On bond orders and valences in the Ab initio quantum chemical theory

I. Mayer, 1986 .

Bond orders and valences from ab initio wave functions

István Mayer, I. Mayer, 1986 .

Local spins: An alternative treatment for single determinant wave functions

I. Mayer, 2007 .

On the promotion energy of an atom in a molecule

I. Mayer, 2010 .

The Linear Variational Method and Löwdin’s Orthogonalization Schemes

I. Mayer, 2003 .

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

L. Pusztai, I. Bakó, I. Mayer, 2019, Journal of Molecular Liquids.

COVALENT BOND ORDERS AND ATOMIC VALENCE INDICES IN THE TOPOLOGICAL THEORY OF ATOMS IN MOLECULES

J. Ángyán, I. Mayer, M. Loos, 1994 .

Use of energy partitioning for predicting primary mass spectrometric fragmentation steps: A preliminary account

I. Mayer, Á. Gömöry, 1993 .

Semiempirical quantum chemical method for predicting mass spectrometric fragmentations

I. Mayer, Á. Gömöry, 1994 .

An exact chemical decomposition scheme for the molecular energy

István Mayer, I. Mayer, 2003 .

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

P. Salvador, I. Mayer, 2021, International Journal of Quantum Chemistry.

Bond orders and energy components in polymers

S. Suhai, I. Mayer, M. Knapp-Mohammady, 2004 .

Bond orders in three-centre bonds: an analytical investigation into the electronic structure of diborane and the three-centre four-electron bonds of hypervalent sulphur

I. Mayer, 1989 .

Role of Secondary Interactions in the Conformational Equilibrium of 2,6-Diisopropylphenol

Z. Bikádi, I. Mayer, G. Keresztury, 2001 .

Simple theorems, proofs, and derivations in quantum chemistry

I. Mayer, 2003 .

Towards a possible ab initio molecular mechanics. Transferability of density matrix elements

A. Tchougréeff, I. Mayer, A. Tokmachev, 2007 .

Second quantization and the Hellmann-Feynman Theorem: A unified view on energy derivatives

P. Surján, R. Poirier, I. Mayer, 1988 .

Some remarks on ``Statistical theories of chemical reactions. Distribution in the transition region''

I. Mayer, 1974 .

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

I. Mayer, 2014 .

Predicting primary mass spectrometric cleavages: a `quasi-Koopmans' ab initio approach

I. Mayer, Á. Gömöry, 2001 .

Spin-projected EHF method. IV. Comparison of potential curves given by different one-electron methods

I. Mayer, 1978 .

Covalent bonding: the role of exchange effects.

I. Mayer, 2014, The journal of physical chemistry. A.

Population Analysis, Bond Orders, and Valences

I. Mayer, 2003 .

Interatomic exchange energy components

I. Mayer, A. Hamza, 2003 .

Bond orders and valences in the SCF theory: a comment

I. Mayer, 1985 .

The chemical Hamiltonian approach in density functional theory

S. Suhai, I. Mayer, M. Kieninger, 1994 .

Local spins: improved Hilbert-space analysis.

P. Salvador, I. Mayer, Eloy Ramos‐Cordoba, 2012, Physical chemistry chemical physics : PCCP.

Mechanistic Details of Nickel(0)-Assisted Oxidative Coupling of CO2 with C2H4

I. Pápai, I. Mayer, G. Schubert, 2004 .

Local spins: An improved treatment for correlated wave functions

I. Mayer, 2009 .

Overlap repulsion with Löwdin's pairing theorem*

I. Mayer, A. Hamza, 2001 .

Comparative studies on model potential curves

I. Mayer, 1975 .

Spin‐projected EHF method. III. Applications to π‐electron systems

M. Kertész, I. Mayer, 1975 .

Spin‐projected EHF method. II. The equations for successive optimization of the orbitals in the many‐electron case

I. Mayer, J. Kondász, 1975 .

On the derivation of the Hartree—Fock equations. III

I. Mayer, 1974 .

On the derivation of the extended Hartree—Fock equations, I

I. Mayer, 1974 .

Spin projected extended Hartree--Fock equations

I. Mayer, G. Biczô, J. Ladik, 1973 .

On the derivation of the Hartree-Fock equations II

I. Mayer, 1972 .

Derivation of the extended Hartree-Fock equations

I. Mayer, 1971 .

Determinant Wave Functions

I. Mayer, 2003 .

Some comments on the general Hartree—Fock method

P. Löwdin, I. Mayer, 1993 .

The Hartree-Fock Method

I. Mayer, 2003 .

Deriving gradient formulae for SCF methods by using Brillouin-type theorems. Gradient in the HPHF method

M. Ruiz, I. Mayer, 1995 .

Overlap repulsion with Löwdin's pairing theorem II. The leading term*

I. Mayer, A. Hamza, 2001 .

On the ground state of antiferromagnets at zero temperature

I. Mayer, S. Angelov, 1984 .

Refined LCAO treatment of superexchange in insulators

I. Mayer, S. Angelov, 1978 .

Spin‐Projected extended Hartree–Fock equations. II. Odd‐electron systems

I. Mayer, 1974 .

Many-Body Energy Decomposition with Basis Set Superposition Error Corrections.

I. Bakó, I. Mayer, 2017, Journal of chemical theory and computation.

Barrier width: a powerful parameter for hydrogen transfer reactions

I. Mayer, M. Simonyi, 1975 .

Second-quantization-based perturbation theory for intermolecular interactions without basis set superposition error

P. Surján, I. Lukovits, I. Mayer, 1985 .

Intermolecular SCF method without bsse: the closed-shell case

I. Mayer, Á. Vibók, 1987 .

Modelling of angular dependence of superexchange: application to copper(II) dimers

M. Atanasov, I. Mayer, S. Angelov, 1989 .

The ground state of the Heisenberg Hamiltonian in four-spin systems with antiferromagnetic coupling

I. Mayer, S. Angelov, 1985 .

Angular dependence of superexchange interactions in σ-bonded transition metal clusters

M. Atanasov, I. Mayer, S. Angelov, 1985 .

EHF Description of superexchange: Relations to Anderson's model

I. Mayer, S. Angelov, 1980 .

Bond order and valence indices: A personal account

I. Mayer, I. Mayer, 2007, J. Comput. Chem..

Some remarks on the maximum bond order

I. Mayer, 1991 .

Some Studies of the General Hartree-Fock Method

P. Löwdin, I. Mayer, 1992 .

The Spin-Projected Extended Hartree-Fock Method

I. Mayer, 1980 .

Comments on the EPR spectra of irradiated solid glycine

I. Mayer, 1971 .

The Mechanism of Participation of Non-Magnetic B-Site Cations in the Superexchange in Spinels

I. Mayer, S. Angelov, 1981 .

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

V. Wysocki, Á. Somogyi, I. Mayer, 1994, Journal of the American Society for Mass Spectrometry.

Local spins: Improving the treatment for single determinant wave functions

I. Mayer, 2012 .

Toward a Unique Definition of the Local Spin.

Pedro Salvador, Eduard Matito, Eloy Ramos-Cordoba, 2012, Journal of chemical theory and computation.

Monomer geometry relaxation and the basis set superposition error

Péter R. Surján, István Mayer, P. Surján, 1992 .

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

L. Pusztai, I. Mayer, Imre Bak'o, 2021, International Journal of Quantum Chemistry.

A BSSE-FREE SCF ALGORITHM FOR INTERMOLECULAR INTERACTIONS. III. GENERALIZATION FOR THREE-BODY SYSTEMS AND FOR USING BOND FUNCTIONS

G. Halász, I. Mayer, Á. Vibók, 1996 .

A BSSE-free SCF algorithm for intermolecular interactions

I. Mayer, Á. Vibók, 1991 .

Bsse-Corrected Perturbation Theories of Intermolecular Interactions

G. Halász, I. Mayer, Á. Vibók, 2002 .

Comparison of basis set superposition error corrected perturbation theories for calculating intermolecular interaction energies

G. Halász, I. Mayer, Á. Vibók, 1999, J. Comput. Chem..

THE CHEMICAL HAMILTONIAN APPROACH FOR TREATING THE BSSE PROBLEM OF INTERMOLECULAR INTERACTIONS

István Mayer, I. Mayer, 1998 .

Second order Mo/ller–Plesset perturbation theory without basis set superposition error

István Mayer, Pierre Valiron, I. Mayer, 1998 .

Dissecting the hindered rotation of ethane.

P. Salvador, I. Mayer, D. Asturiol, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Nine questions on energy decomposition analysis

Farnaz Heidar-Zadeh, Paul W. Ayers, Roberto Álvarez Boto, 2019, J. Comput. Chem..

Improved definition of bond orders for correlated wave functions

I. Mayer, 2012 .

Hermitian “chemical” Hamiltonian: an alternative ab initio method

I. Mayer, 2015, Theoretical Chemistry Accounts.

MAYER ISTVÁN Covalent Bonding : The Role of Exchange Effects

I. Mayer, 2014 .

The LCAO representation of the first order density matrix in non-orthogonal basis sets: a note

I. Mayer, 1992 .

Improved chemical energy component analysis.

I. Mayer, 2012, Physical chemistry chemical physics : PCCP.

Towards a “Chemical” Hamiltonian

István Mayer, I. Mayer, 1983 .

Energy partitioning schemes: a dilemma.

I. Mayer, 2007, Faraday discussions.

Energy partitioning schemes.

I. Mayer, I Mayer, 2006, Physical chemistry chemical physics : PCCP.

A general efficient implementation of the BSSE‐free SCF and MP2 methods based on the chemical Hamiltonian approach

I. Mayer, Pedro Salvador, D. Asturiol, 2006, J. Comput. Chem..

Physical analysis of the diatomic “chemical” energy components

I. Mayer, A. Hamza, 2003 .

A chemical energy component analysis

István Mayer, I. Mayer, 2000 .

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

P. Salvador, I. Mayer, 2007, The Journal of chemical physics.

Some remarks on the polemic about “direct consequences of the bond index statistical interpretation”

I. Mayer, 1988 .

Bond orders and valences: Role of d-orbitals for hypervalent sulphur

I. Mayer, 1987 .

Simple proof of the pairing theorem

I. Mayer, 1997 .

Non-orthogonal localized orbitals and orthogonal atomic hybrids derived from Mulliken's population analysis

I. Mayer, 1995 .

An analytical investigation into the BSSE problem

István Mayer, I. Mayer, László Turi, 1991 .

Improved intermolecular SCF theory and the BSSE problem

P. Surján, I. Mayer, 1989 .

BSSE-free second order intermolecular perturbation theory II. Sample calculations on hydrogen-bonded complexes

G. Halász, I. Mayer, Á. Vibók, 1998 .

On Dipole Moments and Hydrogen Bond Identification in Water Clusters.

I. Bakó, I. Mayer, 2016, The journal of physical chemistry. A.

Relation between the Hilbert space and “fuzzy atoms” analyses

I. Mayer, 2013 .

The atomic orbitals of the topological atom.

P. Salvador, I. Mayer, Eloy Ramos‐Cordoba, 2013, The Journal of chemical physics.

Are there atomic orbitals in a molecule?

A. Stirling, I. Bakó, I. Mayer, 2011, The journal of physical chemistry. A.

Effective atomic orbitals for fuzzy atoms.

P. Salvador, I. Mayer, 2009, The Journal of chemical physics.

Wannier-type orbitals derived from Mulliken's population analysis

S. Suhai, I. Mayer, Gerd Räther, 1998 .

The driving force behind the rules of the valence shell electron pair repulsion model

I. Mayer, 1997 .

Orthogonal effective atomic orbitals in the topological theory of atoms

István Mayer, I. Mayer, 1996 .

Coupled perturbed Hartree—Fock equations. An alternative derivation and generalization to non-orthogonal orbitals

Béla Paizs, István Mayer, B. Paizs, 1994 .

Localization and delocalization. II. Role of overlap in interbond interactions

Péter R. Surján, István Mayer, P. Surján, 1984 .

Localization and delocalization: Distinction between through space and through bond interactions

Péter R. Surján, István Mayer, P. Surján, 1982 .

Non-orthogonal localized orbitals to study delocalization effects

I. Mayer, 1982 .

Extremely localized nonorthogonal orbitals by the pairing theorem

T. Zoboki, I. Mayer, I. Mayer, 2011, J. Comput. Chem..

Löwdin's pairing theorem and some of its applications

I. Mayer, 2010 .

Atomic Orbitals from Molecular Wave Functions: The Effective Minimal Basis

István Mayer, I. Mayer, 1996 .

Simple constructive proof of Karadakov's extended pairing theorem

I. Mayer, 1986 .

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

I. Mayer, 2008 .

Second-order Møller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems.

P. Salvador, I. Mayer, 2004, The Journal of chemical physics.

Interrelations between the a priori and a posteriori BSSE correction schemes

I. Mayer, 2004 .

Toward a BSSE‐free description of strongly interacting systems

S. Suhai, G. Halász, I. Mayer, 2002 .

Comparison of a posteriori and a priori BSSE correction schemes for SCF intermolecular energies

István Mayer, Pierre Valiron, Ágnes Vibók, 1993, J. Comput. Chem..

Comment on: Exact perturbation treatment of the basis set superposition correction

I. Mayer, 1992 .

A BSSE‐free SCF algorithm for intermolecular interactions. II. Sample calculations on hydrogen‐bonded complexes

I. Mayer, Á. Vibók, 1992 .

Hydration of cations: H-bond shortening as an electrostatic effect

I. Lukovits, I. Mayer, T. Radnai, 1992 .

A comparison ofa priori anda posteriori BSSE correction schemes for rare gas-proton potential curves

I. Mayer, Á. Vibók, 1991 .

Second quantization and exchange perturbation theory for intermolecular interactions. the basis set superposition error problem

P. Surján, I. Mayer, 1991 .

Intermolecular interactions: biorthogonal perturbation theory revisited

P. Surján, I. Mayer, 1991 .

Towards a third order perturbation theory of intermolecular interactions without BSSE

I. Mayer, Á. Vibók, 1990 .

Intermolecular SCF theory without BSSE: The equations and some applications for small systems

I. Mayer, Á. Vibók, 1988 .

The "chemical Hamiltonian approach" and the scf method

I. Mayer, 1988 .

On the non-additivity of the basis set superposition error and how to prevent its appearance

I. Mayer, 1987 .

SCF theory of intermolecular interactions without basis set superposition error

I. Mayer, Á. Vibók, 1987 .

Conformational analysis by bond orbitals with delocalization corrections: Rotation of the ser‐195 side chain in α‐chymotrypsin

P. Surján, I. Mayer, G. Náray‐Szabó, 1982 .

Löwdin population analysis is not rotationally invariant

I. Mayer, 2004 .

Löwdin population analysis with and without rotational invariance

E. Davidson, A. Clark, I. Mayer, 2006 .

Using singular value decomposition for a compact presentation and improved interpretation of the CIS wave functions

István Mayer, I. Mayer, 2007 .

BSSE-free SCF theories: a comment

G. Halász, I. Mayer, Á. Vibók, 2000 .

Dissociative recombination of antiprotonic atomcules p̄He+ with positronium: towards antihydrogen synthesis?

S. Sauge, I. Mayer, P. Valiron, 2001 .

Comments on the quantum theory of valence and bonding: Choosing between alternative definitions

István Mayer, I. Mayer, 1984 .

Investigation of Some Properties of Multicenter Bond Indices

Robert Ponec, István Mayer, R. Ponec, 1997 .

SOME DIFFICULTIES IN COMPUTING BSSE-CORRECTED POTENTIAL SURFACES OF CHEMICAL REACTIONS

István Mayer, György Lendvay, G. Lendvay, 1998 .

Second-order energy components in basis-set-superposition-error-free intermolecular perturbation theory

G. Halász, I. Mayer, Á. Vibók, 2001 .

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

István Mayer, Pierre Valiron, I. Mayer, 1997 .

Overlap populations, bond orders and valences for fuzzy atoms

P. Salvador, I. Mayer, 2004 .

Internal coordinates of quantum-mechanical systems

I. Mayer, T. A. Rokob, 2012 .

Delocalization corrections to the strictly localized molecular orbitals: A linearized SCF approximation

P. Surján, I. Mayer, 1981 .

Strictly localized molecular orbitals

P. Surján, I. Mayer, M. Révész, 1981 .

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

Á. Nagy, I. Pápai, I. Bakó, 2017, Journal of Chemical Theory and Computation.

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

I. Mayer, 2010 .

Energy partitioning for "fuzzy" atoms.

P. Salvador, I. Mayer, 2004, The Journal of chemical physics.

One- and two-center energy components in the atoms in molecules theory

P. Salvador, M. Duran, I. Mayer, 2001 .

Calculation of local spins for correlated wave functions.

I. Mayer, E. Matito, 2010, Physical Chemistry, Chemical Physics - PCCP.

The chemical Hamiltonian approach for infinite chains

S. Suhai, I. Mayer, Gerd Räther, 1997 .

BSSE-Free SCF Algorithm for Treating Several Weakly Interacting Systems

G. Halász, I. Mayer, Á. Vibók, 1996 .

Identifying a pair of interacting chromophores by using SVD transformed CIS wave functions

István Mayer, I. Mayer, 2007 .

I. Mayer, M. Simonyi, 1981 .

Dissecting the hindered rotation of ethane.

P. Salvador, I. Mayer, D. Asturiol, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Energy decomposition in the topological theory of atoms in molecules and in the linear combination of atomic orbitals formalism: a note

I. Mayer, A. Hamza, 2001 .

Molecular energy decompositions

I. Mayer, 2012 .

Atomic decomposition of identity: General formalism for population analysis and energy decomposition

I. Mayer, A. Hamza, 2005 .

Treating Nonadditivity as a Perturbation: A Quasi-Particle Formalism

I. Mayer, A. Hamza, 2004 .

BSSE-free second-order intermolecular perturbation theory

I. Mayer, Á. Vibók, 1997 .