István Mayer
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István Mayermathematics Degrees
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Computer Science Mathematics
István Mayer's Degrees
- Masters Mathematics University of Vienna
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(Suggest an Edit or Addition)István Mayer's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Charge, bond order and valence in the AB initio SCF theory (1983) (1459)
- Bond order and valence indices: A personal account (2007) (344)
- Bond orders and valences from ab initio wave functions (1986) (340)
- Bond order and valence: Relations to Mulliken's population analysis (1984) (315)
- On bond orders and valences in the Ab initio quantum chemical theory (1986) (296)
- Overlap populations, bond orders and valences for fuzzy atoms (2004) (233)
- COVALENT BOND ORDERS AND ATOMIC VALENCE INDICES IN THE TOPOLOGICAL THEORY OF ATOMS IN MOLECULES (1994) (214)
- Towards a “Chemical” Hamiltonian (1983) (206)
- Hierarchy of counterpoise corrections for N-body clusters: generalization of the Boys-Bernardi scheme (1997) (173)
- The Spin-Projected Extended Hartree-Fock Method (1980) (167)
- Simple theorems, proofs, and derivations in quantum chemistry (2003) (162)
- Bond orders and valences in the SCF theory: a comment (1985) (126)
- Bond orders and valences: Role of d-orbitals for hypervalent sulphur (1987) (102)
- Investigation of Some Properties of Multicenter Bond Indices (1997) (95)
- 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 (1994) (91)
- Monomer geometry relaxation and the basis set superposition error (1992) (88)
- Using singular value decomposition for a compact presentation and improved interpretation of the CIS wave functions (2007) (83)
- On Löwdin's method of symmetric orthogonalization* (2002) (82)
- SOME DIFFICULTIES IN COMPUTING BSSE-CORRECTED POTENTIAL SURFACES OF CHEMICAL REACTIONS (1998) (81)
- Mechanistic Details of Nickel(0)-Assisted Oxidative Coupling of CO2 with C2H4 (2004) (73)
- Nine questions on energy decomposition analysis (2019) (70)
- One- and two-center energy components in the atoms in molecules theory (2001) (68)
- Improved definition of bond orders for correlated wave functions (2012) (59)
- Löwdin population analysis with and without rotational invariance (2006) (59)
- Second order Mo/ller–Plesset perturbation theory without basis set superposition error (1998) (58)
- Energy partitioning for "fuzzy" atoms. (2004) (57)
- A chemical energy component analysis (2000) (56)
- THE CHEMICAL HAMILTONIAN APPROACH FOR TREATING THE BSSE PROBLEM OF INTERMOLECULAR INTERACTIONS (1998) (55)
- SCF theory of intermolecular interactions without basis set superposition error (1987) (55)
- Intermolecular SCF method without bsse: the closed-shell case (1987) (54)
- Comments on the quantum theory of valence and bonding: Choosing between alternative definitions (1984) (54)
- The Electron Correlation (2003) (53)
- Improved intermolecular SCF theory and the BSSE problem (1989) (52)
- Spin projected extended Hartree--Fock equations (1973) (51)
- Some Studies of the General Hartree-Fock Method (1992) (50)
- Local spins: An alternative treatment for single determinant wave functions (2007) (49)
- Localization and delocalization: Distinction between through space and through bond interactions (1982) (49)
- An exact chemical decomposition scheme for the molecular energy (2003) (48)
- Toward a Unique Definition of the Local Spin. (2012) (45)
- Atomic Orbitals from Molecular Wave Functions: The Effective Minimal Basis (1996) (41)
- Löwdin population analysis is not rotationally invariant (2004) (40)
- Spin-projected EHF method. IV. Comparison of potential curves given by different one-electron methods (1978) (39)
- Second-quantization-based perturbation theory for intermolecular interactions without basis set superposition error (1985) (39)
- Localization and delocalization. II. Role of overlap in interbond interactions (1984) (39)
- An analytical investigation into the BSSE problem (1991) (38)
- Comparison of a posteriori and a priori BSSE correction schemes for SCF intermolecular energies (1993) (37)
- 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 (1989) (37)
- A full-CI investigation into the BSSE problem (1994) (35)
- A BSSE-free SCF algorithm for intermolecular interactions (1991) (35)
- Non-orthogonal localized orbitals to study delocalization effects (1982) (34)
- Non-orthogonal localized orbitals and orthogonal atomic hybrids derived from Mulliken's population analysis (1995) (31)
- Energy decomposition in the topological theory of atoms in molecules and in the linear combination of atomic orbitals formalism: a note (2001) (31)
- On the non-additivity of the basis set superposition error and how to prevent its appearance (1987) (29)
- BSSE-free SCF theories: a comment (2000) (29)
- Atomic decomposition of identity: General formalism for population analysis and energy decomposition (2005) (29)
- Identifying a pair of interacting chromophores by using SVD transformed CIS wave functions (2007) (26)
- Energy partitioning schemes: a dilemma. (2007) (26)
- Energy partitioning schemes. (2006) (26)
- Local spins: improved Hilbert-space analysis. (2012) (26)
- A BSSE‐free SCF algorithm for intermolecular interactions. II. Sample calculations on hydrogen‐bonded complexes (1992) (25)
- Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions (2016) (23)
- Intermolecular SCF theory without BSSE: The equations and some applications for small systems (1988) (21)
- BSSE-Free SCF Algorithm for Treating Several Weakly Interacting Systems (1996) (21)
- BSSE-free second-order intermolecular perturbation theory (1997) (20)
- Delocalization corrections to the strictly localized molecular orbitals: A linearized SCF approximation (1981) (20)
- Calculation of local spins for correlated wave functions. (2010) (20)
- Strictly localized molecular orbitals (1981) (20)
- The chemical Hamiltonian approach in density functional theory (1994) (19)
- Semiempirical quantum chemical method for predicting mass spectrometric fragmentations (1994) (19)
- Local spins: An improved treatment for correlated wave functions (2009) (19)
- Spin projected EHF method: Calculations for a four‐electron model system (1974) (18)
- A comparison of different DODS methods when the number of electrons increases (1976) (18)
- Spin‐projected EHF method. III. Applications to π‐electron systems (1975) (18)
- Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory. (2017) (17)
- On Dipole Moments and Hydrogen Bond Identification in Water Clusters. (2016) (17)
- Hierarchy of the Collective Effects in Water Clusters. (2016) (16)
- Hydration of cations: H-bond shortening as an electrostatic effect (1992) (16)
- Simple constructive proof of Karadakov's extended pairing theorem (1986) (16)
- Derivation of the extended Hartree-Fock equations (1971) (15)
- The LCAO representation of the first order density matrix in non-orthogonal basis sets: a note (1992) (15)
- Intermolecular interactions: biorthogonal perturbation theory revisited (1991) (15)
- Some comments on the general Hartree—Fock method (1993) (15)
- Comparison of basis set superposition error corrected perturbation theories for calculating intermolecular interaction energies (1999) (15)
- Orthogonal effective atomic orbitals in the topological theory of atoms (1996) (15)
- Effective atomic orbitals for fuzzy atoms. (2009) (14)
- The atomic orbitals of the topological atom. (2013) (14)
- Spin‐projected EHF method. II. The equations for successive optimization of the orbitals in the many‐electron case (1975) (14)
- Second-order Møller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems. (2004) (14)
- Interrelations between the a priori and a posteriori BSSE correction schemes (2004) (14)
- One- and two-center physical space partitioning of the energy in the density functional theory. (2007) (13)
- Toward a BSSE‐free description of strongly interacting systems (2002) (13)
- Physical analysis of the diatomic “chemical” energy components (2003) (13)
- Improved chemical energy component analysis. (2012) (12)
- On the derivation of the Hartree—Fock equations (1971) (12)
- Predicting primary mass spectrometric cleavages: a `quasi-Koopmans' ab initio approach (2001) (12)
- Extremely localized nonorthogonal orbitals by the pairing theorem (2011) (11)
- Simple proof of the pairing theorem (1997) (11)
- Conformational analysis by bond orbitals with delocalization corrections: Rotation of the ser‐195 side chain in α‐chymotrypsin (1982) (11)
- BSSE-free second order intermolecular perturbation theory II. Sample calculations on hydrogen-bonded complexes (1998) (11)
- On the derivation of the extended Hartree—Fock equations, I (1974) (11)
- Some remarks on ``Statistical theories of chemical reactions. Distribution in the transition region'' (1974) (10)
- Coupled perturbed Hartree—Fock equations. An alternative derivation and generalization to non-orthogonal orbitals (1994) (10)
- Bond orders and energy components in polymers (2004) (10)
- A BSSE-FREE SCF ALGORITHM FOR INTERMOLECULAR INTERACTIONS. III. GENERALIZATION FOR THREE-BODY SYSTEMS AND FOR USING BOND FUNCTIONS (1996) (10)
- Spin‐Projected extended Hartree–Fock equations. II. Odd‐electron systems (1974) (10)
- Unitary perturbation theory: a generalization of two-by-two rotations (2000) (9)
- On the derivation of the Hartree-Fock equations II (1972) (9)
- EHF Description of superexchange: Relations to Anderson's model (1980) (9)
- Two- and three-body, and relaxation energy terms in water clusters: Application of the hierarchical BSSE corrected decomposition scheme (2019) (9)
- Covalent bonding: the role of exchange effects. (2014) (9)
- Are there atomic orbitals in a molecule? (2011) (9)
- Wannier-type orbitals derived from Mulliken's population analysis (1998) (9)
- Löwdin's pairing theorem and some of its applications (2010) (8)
- Relation between the Hilbert space and “fuzzy atoms” analyses (2013) (8)
- On the derivation of the Hartree—Fock equations. III (1974) (8)
- Dissecting the hindered rotation of ethane. (2009) (8)
- Many-Body Energy Decomposition with Basis Set Superposition Error Corrections. (2017) (8)
- Local spins: Improving the treatment for single determinant wave functions (2012) (8)
- Covalent bond orders and atomic valence indices using the topological theory of atoms in molecules (2008) (8)
- Use of energy partitioning for predicting primary mass spectrometric fragmentation steps: A preliminary account (1993) (7)
- Hermitian Fock matrix in the chemical Hamiltonian approach: Fulfilling Löwdin's prediction* (2002) (7)
- Comment on: Exact perturbation treatment of the basis set superposition correction (1992) (7)
- Extracting chemical information from plane wave calculations by a 3D ‘fuzzy atoms’ analysis (2013) (7)
- Second-order energy components in basis-set-superposition-error-free intermolecular perturbation theory (2001) (6)
- Some remarks on the polemic about “direct consequences of the bond index statistical interpretation” (1988) (6)
- Modelling of angular dependence of superexchange: application to copper(II) dimers (1989) (6)
- The "chemical Hamiltonian approach" and the scf method (1988) (6)
- Interatomic exchange energy components (2003) (6)
- On the use of “pseudo-atoms” in cluster calculations for modelling molecular fragments, solids and surfaces (1988) (6)
- Role of Secondary Interactions in the Conformational Equilibrium of 2,6-Diisopropylphenol (2001) (5)
- On the behaviour of the UHF method near the “critical point” (1983) (5)
- Second quantization and the Hellmann-Feynman Theorem: A unified view on energy derivatives (1988) (5)
- Towards a possible ab initio molecular mechanics. Transferability of density matrix elements (2007) (5)
- The influence of cations on the dipole moments of neighboring polar molecules (2021) (5)
- Overlap repulsion with Löwdin's pairing theorem* (2001) (5)
- SCF equations in the chemical Hamiltonian approach (1988) (5)
- The chemical Hamiltonian approach for infinite chains (1997) (4)
- Comparative studies on model potential curves (1975) (4)
- Some Formal Aspects of the Theory of Intermolecular Interactions and of the BSSE Problem (2008) (4)
- Overlap repulsion with Löwdin's pairing theorem II. The leading term* (2001) (4)
- Angular dependence of superexchange interactions in σ-bonded transition metal clusters (1985) (4)
- Second quantization and exchange perturbation theory for intermolecular interactions. the basis set superposition error problem (1991) (4)
- On the interference of superexchange interactions (1983) (4)
- ALGORITHMS FOR EVALUATING THE LAGUERRE AND X EXPANSION COEFFICIENTS OF TRANSFER FUNCTIONS. (1977) (4)
- Towards a third order perturbation theory of intermolecular interactions without BSSE (1990) (3)
- Dissociative recombination of antiprotonic atomcules p̄He+ with positronium: towards antihydrogen synthesis? (2001) (3)
- On the promotion energy of an atom in a molecule (2010) (3)
- Analytical derivation of the Hückel “4n + 2 rule” (2010) (3)
- On the additivity and interference of interactions (1992) (3)
- The molecular conformation of benzene sulphonyl chloride (1980) (3)
- A general efficient implementation of the BSSE‐free SCF and MP2 methods based on the chemical Hamiltonian approach (2006) (3)
- Deriving gradient formulae for SCF methods by using Brillouin-type theorems. Gradient in the HPHF method (1995) (3)
- The driving force behind the rules of the valence shell electron pair repulsion model (1997) (2)
- The Mechanism of Participation of Non-Magnetic B-Site Cations in the Superexchange in Spinels (1981) (2)
- Internal coordinates of quantum-mechanical systems (2012) (2)
- Barrier width: a powerful parameter for hydrogen transfer reactions (1975) (2)
- Restoring rotational invariance of Löwdin populations (2016) (2)
- Refined LCAO treatment of superexchange in insulators (1978) (2)
- Population Analysis, Bond Orders, and Valences (2003) (2)
- Effective atomic orbitals: A tool for understanding electronic structure of molecules (2014) (2)
- Notizen: On the Structural Differences between Trifluoromethyl Sulphonyl Chloride (CF3SO2Cl) and Methane Sulphonyl Chloride (CH3SO2Cl) (1979) (2)
- A comparison ofa priori anda posteriori BSSE correction schemes for rare gas-proton potential curves (1991) (2)
- Hermitian “chemical” Hamiltonian: an alternative ab initio method (2015) (2)
- The Linear Variational Method and Löwdin’s Orthogonalization Schemes (2003) (2)
- Some remarks on the maximum bond order (1991) (2)
- On the ground state of antiferromagnets at zero temperature (1984) (2)
- The Hartree-Fock Method (2003) (1)
- Formal similarity between irreversible and reversible bimolecular kinetics (1981) (1)
- An extension of the virial theorem for general wave functions (2007) (1)
- Treating Nonadditivity as a Perturbation: A Quasi-Particle Formalism (2004) (1)
- Comment on "Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions". (2007) (1)
- owdin population analysis is not rotationally invariant (2004) (1)
- BSSE‐free SCF methods for intermolecular interactions (2009) (1)
- Effective AOs and effective minimal basis sets (2016) (0)
- Molecular energy decompositions (2012) (0)
- The Born-Oppenheimer Hamiltonian (2003) (0)
- A BSSE-free second-order perturbation theory from Hermitian CHA-SCF Canonic Orbitals (2021) (0)
- A Connection between Special Theory of Relativity and Quantum Theory (2012) (0)
- Determinant Wave Functions (2003) (0)
- On the Structural Differences between Trifluoromethyl Sulphonyl Chloride (CF3SOäCl) and Methane Sulphonyl Chloride (CH3S03C1) (2012) (0)
- Analysis in the three-dimensional space (2016) (0)
- Simple estimation of ground-state energy of antiferromagnets (1985) (0)
- General Theorems and Principles (2003) (0)
- Basic ideas of Hilbert space analysis (2016) (0)
- Bsse-Corrected Perturbation Theories of Intermolecular Interactions (2002) (0)
- Comments on the EPR spectra of irradiated solid glycine (1971) (0)
- Bond order and valence indices in the Hilbert space (2016) (0)
- Open-shell systems and local spins (2016) (0)
- Energy components in the Hilbert space (2016) (0)
- A basis set superposition error‐free second‐order perturbation theory from Hermitian chemical Hamiltonian approach self‐consistent field canonic orbitals (2021) (0)
- MAYER ISTVÁN Covalent Bonding : The Role of Exchange Effects (2014) (0)
- Is the Spreading of Quantum Mechanical Wave Packets Indeed Inevitable (2012) (0)
- Analysis of the first-order density in Hilbert space (2016) (0)
- Some remarks on the "needle radiation" (2013) (0)
- A common framework: Atomic resolution of identity (2016) (0)
- ON THE STRUCTURAL DIFFERENCES BETWEEN TRIFLUOROMETHYLSULFONYL CHLORIDE (CF3SO2CL) AND METHANE SULFONYL CHLORIDE (CH3SO2CL) (1979) (0)
- On the derivation of the Hartree-Fock equations (1972) (0)
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