Péter Surján
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Hungarian theoretical chemist
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Chemistry
Péter Surján's Degrees
- PhD Chemistry Eötvös Loránd University
Why Is Péter Surján Influential?
(Suggest an Edit or Addition)According to Wikipedia, Péter R. Surján is a Hungarian theoretical chemist who is known for his research on application of the theory of second quantization in quantum chemistry. In 2016 a festschrift from Theoretical Chemistry Accounts journal was published in his name which is also published as a book in Highlights in Theoretical Chemistry series by the Springer Nature. He is currently a professor and a former dean of the Faculty of Science of the Eötvös Loránd University.
Péter Surján'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
- Higher excitations in coupled-cluster theory (2001) (564)
- A general state-selective multireference coupled-cluster algorithm (2002) (220)
- Applied Quantum Chemistry (1987) (157)
- Computing coupled-cluster wave functions with arbitrary excitations (2000) (115)
- An observable-based interpretation of electronic wavefunctions: application to “hypervalent” molecules (1992) (108)
- AN INTRODUCTION TO THE THEORY OF GEMINALS (1999) (106)
- Monomer geometry relaxation and the basis set superposition error (1992) (88)
- Two-body zeroth order hamiltonians in multireference perturbation theory: The APSG reference state (2002) (88)
- Second quantized approach to quantum chemistry (1989) (83)
- NDDO fragment self‐consistent field approximation for large electronic systems (1992) (77)
- On the perturbation of multiconfiguration wave functions (2003) (74)
- Strongly orthogonal geminals: size-extensive and variational reference states (2012) (57)
- Comparison of low-order multireference many-body perturbation theories. (2005) (56)
- Electronic structure and optical absorption of poly(biisothianaphthene-methine) and poly(isonaphthothiophene-thiophene): two low-band-gap polymers (1991) (56)
- Improved intermolecular SCF theory and the BSSE problem (1989) (52)
- The MP2 energy as a functional of the Hartree–Fock density matrix (2005) (52)
- Correlation and Localization (1999) (51)
- Correlation and Localization (1999) (51)
- Localization and delocalization: Distinction between through space and through bond interactions (1982) (49)
- Comparative study of multireference perturbative theories for ground and excited states. (2009) (49)
- Multiconfiguration perturbation theory: size consistency at second order. (2005) (47)
- Generalized Møller-Plesset Partitioning in Multiconfiguration Perturbation Theory. (2010) (44)
- Optimized partitioning in perturbation theory: Comparison to related approaches (2000) (42)
- Scanning tunnelling microscopy (STM) imaging of carbon nanotubes (1998) (41)
- Covalent bond orders and atomic valences from correlated wavefunctions (1999) (41)
- Localization and delocalization. II. Role of overlap in interbond interactions (1984) (39)
- Partitioning in multiconfiguration perturbation theory (2004) (39)
- Second-quantization-based perturbation theory for intermolecular interactions without basis set superposition error (1985) (39)
- Mayer’s orthogonalization: relation to the Gram-Schmidt and Löwdin’s symmetrical scheme (2012) (38)
- Quinoid vs aromatic structure of polyisothianaphthene (1990) (37)
- Intertube interactions in carbon nanotube bundles (2006) (35)
- Bond orbital framework for rapid calculation of environmental effects on molecular potential surfaces (1983) (35)
- Natural orbitals in CIS and singular-value decomposition (2007) (34)
- Intermolecular interactions using small basis sets: Perturbation theory calculations avoiding basis set superposition error (1986) (33)
- Linearized Coupled Cluster Corrections to Antisymmetrized Product of Strongly Orthogonal Geminals: Role of Dispersive Interactions. (2013) (33)
- Perspectives of APSG‐based multireference perturbation theories (2014) (32)
- Optimized partitioning in Rayleigh–Schrödinger perturbation theory (1999) (31)
- Second Quantized Approach to Quantum Chemistry: An Elementary Introduction (1989) (31)
- Interaction of chemical bonds: Strictly localized wave functions in orthogonal basis (1984) (29)
- Zero‐field‐splitting and π‐electron spin densities in the lowest excited triplet state of oligothiophenes (1996) (29)
- Trapping of phase kinks in polyacetylene (1981) (26)
- Perturbation theory for nonlinear time-independent Schrödinger equations (1983) (26)
- Semiconductor‐to‐metal transition of double walled carbon nanotubes induced by inter‐shell interaction (2006) (26)
- Direct determination of fragment localized molecular orbitals and the orthogonality constraint (2003) (25)
- A sparse matrix based full-configuration interaction algorithm. (2008) (25)
- Diagonalization-free initial guess to SCF calculations for large molecules (2006) (24)
- Zero-field-splitting in the lowest triplet state of C60 (1996) (24)
- Interaction of chemical bonds. V. Perturbative corrections to geminal‐type wave functions (2000) (24)
- Electronic excitations in fullerenes: Jahn-Teller distorted structures of C60 (1994) (23)
- Band structures of neutral and doped (C60)x polymers (1994) (23)
- Many-Body Perturbation Theory (1989) (22)
- The interaction of chemical bonds. IV. Interbond charge transfer by a coupled‐cluster‐type formalism (1995) (21)
- THE INTERACTION OF CHEMICAL BONDS. III: PERTURBED STRICTLY LOCALIZED GEMINALS IN LMO BASIS (1994) (21)
- Strictly localized molecular orbitals (1981) (20)
- Delocalization corrections to the strictly localized molecular orbitals: A linearized SCF approximation (1981) (20)
- Triplet state characteristics of higher fullerenes (1998) (20)
- Electronic structure of the singly bonded (C60)x fullerene polymer (1998) (20)
- Local spin from strongly orthogonal geminal wavefunctions (2015) (18)
- Connected moments expansion calculations of the correlation energy in small molecules (1987) (18)
- The reliability of the point charge model representing intermolecular effects in ab initio calculations (1994) (17)
- Design of small gap conjugated polymers (1993) (17)
- On the “killer condition” in the equation-of-motion method: ionization potentials from multi-reference wave functions (2001) (16)
- Intermolecular interactions: biorthogonal perturbation theory revisited (1991) (15)
- Nonsymmetrical perturbation theory for improving coupled‐cluster wave functions (2002) (15)
- Damping of perturbation corrections in quasidegenerate situations (1996) (15)
- Spin-adaptation and redundancy in state-specific multireference perturbation theory. (2013) (15)
- Idempotency-conserving iteration scheme for the one-electron density matrix. (2005) (14)
- Effect of protonation on the ground state properties of retinal analogs: an ab-initio study (1987) (14)
- Application of topological molecular transforms to rational drug design (1982) (14)
- An effective hopping model for weakly interacting π systems: Electronic structure of stacked polyaromatic hydrocarbons (2001) (14)
- Nonconventional partitioning of the many-body Hamiltonian for studying correlation effects (1998) (13)
- Quinoid-Aromatic Transition in Polythiophene-like Systems (1989) (13)
- On the convergence of the coupled-cluster sequence: The H8 model (2001) (13)
- Ab initio numerical studies on density-matrix asymptotics in extended systems (1983) (12)
- The application of strictly localized geminals to the description of chemical bonds (1987) (12)
- Electronic transition moments and optical absorption for trans-polyacetylene (1983) (11)
- Circular dichroism of host-guest complexes of achiral pyridino- and phenazino-18-crown-6 ligands with the enantiomers of chiral aralkyl ammonium salts. (2001) (11)
- Laplace-transformed denominators in perturbation theory: Linear-scaling second-order treatment of weakly interacting nanostructures (2003) (11)
- Appendix to “Studies in Perturbation Theory”: The Problem of Partitioning (2004) (11)
- Energy, geometry and valence: The influence of sulfur d-orbital exponent (1988) (11)
- Jahn-Teller distortion of ionized and excited carbon nanotubes. (2010) (11)
- Conformational analysis by bond orbitals with delocalization corrections: Rotation of the ser‐195 side chain in α‐chymotrypsin (1982) (11)
- Constant denominator perturbative schemes and the partitioning technique (2002) (11)
- Stability conditions for the coupled cluster equations (2008) (11)
- Theoretical CD spectrum calculations of the crown-ether aralkyl-ammonium salt complex. (2002) (11)
- Third-order many-body perturbation theory for intermolecular interactions. I. Hartree-Fock level (1997) (10)
- Orthogonality constrained excited states (2000) (10)
- An ab initio study of the H2O-mediated 1,3-hydrogen rearrangement in the isoelectric series: X, Y = CH2, NH, or O (1991) (10)
- Resonance Raman Optical Activity of Single Walled Chiral Carbon Nanotubes. (2016) (10)
- Improving CISD calculations by geminal-type reference states (1999) (10)
- Dyson-corrected orbital energies for the perturbative treatment of electron correlation (1998) (10)
- A preliminary ab initio investigation of retinal analogs (1988) (10)
- Nitrogen bridgehead compounds. 48. Synthesis and stereochemistry of 4-oxo-1,6,7,8,9,9a-hexahydro-4H-pyrido[1,2-a]pyrimidine-3-carboxamides (1985) (10)
- Frozen localized molecular orbitals in electron correlation calculations Exploiting the Hartree Fock density matrix (2008) (9)
- Iterative solution of Bloch-type equations: stability conditions and chaotic behavior (2008) (9)
- Role of triplet states in geminal-based perturbation theory (2015) (9)
- Spin Symmetry and Size Consistency of Strongly Orthogonal Geminals. (2015) (9)
- Stability and Properties of Polyhelicenes and Annelated Fused-Ring Carbon Helices: Models Toward Helical Graphites (2005) (9)
- Half-projection of the strongly orthogonal unrestricted geminals' product wavefunction. (2019) (8)
- Efficient iterative diagonalization of the Bose–Hubbard model for ultracold bosons in a periodic optical trap (2012) (8)
- Embedded units in conjugated polymers (1992) (8)
- On the Use of Connected Moments Expansion with Coupled Cluster Reference (2002) (8)
- Bond-bond pair potentials describing barrier to rotations around single bonds (1982) (8)
- Zero-field splitting of the lowest excited triplet state in thiophene oligomers. An experimental and theoretical investigation (1997) (7)
- sp3 Hybridized carbons on buckminsterfullerene (1995) (7)
- Nitrogen bridgehead compounds. Part 32. Absolute configuration and circular dichroism of 6-methyl-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-ones (1983) (7)
- The Two-Electron Bond as a Molecular Building Block (1990) (7)
- Excited states of the C60 dimer (1996) (7)
- Analytic-continuation approach to the resummation of divergent series in Rayleigh-Schrödinger perturbation theory (2017) (7)
- Optimized quasiparticle energies in many-body perturbation theory (2003) (7)
- Size dependence of Feenberg scaling (2005) (6)
- Coupled-cluster theory and the method of moments (2006) (6)
- Theoretical vibrational optical activity of chiral carbon nanoparticles: Fullerenes and carbon nanotubes (2014) (6)
- Vibrational optical activity of chiral carbon nanoclusters treated by a generalized π-electron method. (2014) (6)
- Application of the Cauchy integral formula as a tool of analytic continuation for the resummation of divergent perturbation series. (2019) (6)
- Convergence enhancement in perturbation theory (2004) (6)
- On the perturbation operator in ab initio theories of intermolecular interactions (1991) (5)
- Second quantization and the Hellmann-Feynman Theorem: A unified view on energy derivatives (1988) (5)
- Quantum Chemistry of Excited State: Tamm-Dankoff Approximation with Correlated Wave Functions (1998) (5)
- Optical spectra of diels-alder adducts of C60 (1995) (5)
- Near-degeneracy corrections for second-order perturbation theory: comparison of two approaches (2001) (5)
- The phase diagram of charge- and spin-density waves in polymeric C60 (1997) (5)
- Geminal perturbation theory based on the unrestricted Hartree-Fock wavefunction. (2019) (5)
- Computational chemistry on a PC (1990) (5)
- The inverse boundary value problem: application in many-body perturbation theory (2018) (5)
- Problem solutions. (2018) (5)
- Zero-field-splitting in triplet-state nanotubes (2010) (4)
- Calculation of correlation-corrected band structures of polymers in the case of quasi-degeneracy (1997) (4)
- Charge vs. spin density waves in the fullerene polymer (1997) (4)
- Nonlinear schrödinger equations and intermolecular interactions (1991) (4)
- Energetics and zero-field-splitting in triplet states of C70 (1997) (4)
- Second quantization and exchange perturbation theory for intermolecular interactions. the basis set superposition error problem (1991) (4)
- Ab initio Hartree- Fock calculations of the interaction energy of bimolecular complexes (1994) (4)
- Bond orbital approach for optical rotatory strength calculations (1983) (4)
- Localization maps by orbital partitioning of the electron density (1993) (3)
- Jahn-Teller Distorted Excited States of C60 (1993) (3)
- Quinoid-aromatic competition as a tool for band structure design for conjugated polymers (1993) (3)
- Effective π -electron Hamiltonian for small-radius nanotubes: Interpretation of curvature-induced conductivity (2008) (3)
- Optimized partitioning in PT: Application for the equation of motion describing ionization processes (2003) (3)
- The use of the mulliken approximation in bond-bond pair potentials describing rotational barriers (1985) (3)
- Electronic Structure of Polyenes Containing Chain Defects (1985) (2)
- PREPARATION AND PROPERTIES OF HIGH QUALITY POLYACETYLENE (1983) (2)
- Improving half-projected spin-contaminated wave functions by multi-configuration perturbation theory. (2021) (2)
- Symmetry-Adapted Perturbation with Half-Projection for Spin Unrestricted Geminals. (2021) (2)
- Distorted s-type orbitals: the $${\rm H}^{+}_{2}$$ problem revisited (2008) (2)
- The nature of electronic excitations in singly bonded C 60 dimer (2000) (2)
- Searching for low-band-gap conjugated polymers by LHS calculations (1992) (2)
- The role of hybridization in perturbative bond theories: The existence of exact strictly localized orbitals in small molecules (1988) (2)
- Interaction energies between H2O and HX—CH=Y/X=CH—YH for X, Y=CH2, NH or O — the chemical Hamiltonian approach (1991) (2)
- IMPURITY-INDUCED TETRAMERIZATION IN PEIERLS-DISTORTED POLYMERS : REDUCING THE BAND GAP (1991) (2)
- Introducing the γ function in quantum theory (2020) (2)
- A Note on the Symmetry Properties of Löwdin's Orthogonalization Schemes (2008) (1)
- Optical rotatory strength calculation by evaluating the gradient matrix through the equation of motion (1980) (1)
- A stationary property of the APSG wave function (2011) (1)
- On the variational principle for the non-linear Schrödinger equation (2019) (1)
- The Brillouin Theorem (1989) (1)
- Hybridization effects in localized wave functions (1998) (1)
- ON TRAPPING OF PHASE KINKS IN POLYACETYLENE. (1981) (1)
- The Concept of Creation and Annihilation Operators (1989) (1)
- Electronic Excitations in Polysilanes (1987) (1)
- Fermi-Vacuum Invariance in Multiconfiguration Perturbation Theory (2009) (1)
- Stability analysis of the Lippmann–Schwinger equation (2022) (1)
- Quantum chemical conformational analysis of the catalytic triad in α-chymotrypsin (1985) (1)
- Second Quantization for Nonorthogonal Orbitals (1989) (1)
- Perturbative Approximations to Avoid Matrix Diagonalization (2011) (1)
- BSSE‐free SCF methods for intermolecular interactions (2009) (1)
- Triplet State Characteristics of Smaller Fullerenes (1997) (0)
- A note on perturbation-adapted perturbation theory. (2022) (0)
- NITROGEN BRIDGEHEAD COMPOUNDS. 48. SYNTHESIS AND STEREOCHEMISTRY OF 4-OXO-1,6,7,8,9,9A-HEXAHYDRO-4H-PYRIDO(1,2-A)PYRIMIDINE-3-CARBOXAMIDES (1985) (0)
- Second Quantized Representation of Quantum-Mechanical Operators (1989) (0)
- Erratum to: Introducing the γ function in quantum theory, Int. J. Quantum. Chem. 120 e26221 (2020) (2021) (0)
- On The Coupled-Cluster Equations. Stability Analysis And Nonstandard Correction Schemes (2010) (0)
- Pivot invariance of multiconfiguration perturbation theory via frame vectors. (2022) (0)
- Benzidine test in the diagnosis of gastro-intestinal diseases of pigs. (1970) (0)
- Partitioning in multiconfiguration perturbation theory (2004) (0)
- THE INFLUENCE OF STERIC EFFECTS ON THE SELF- ASSEMBLY OF PALLADIUM COMPLEXES (2010) (0)
- Second Quantization and the Hellmann-Feynman Theorem (1989) (0)
- Erratum to: Introducing the γ function in quantum theory, Int. J. Quantum. Chem. 120 e26221 (2020) (2021) (0)
- Comment on “Improved many-body expansions from eigenvector continuation” (2021) (0)
- Splitting of degeneracies in carbon nanotubes (2010) (0)
- NITROGEN BRIDGEHEAD COMPOUNDS. PART 32. ABSOLUTE CONFIGURATION AND CIRCULAR DICHROISM OF 6-METHYLTETRAHYDRO-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONES (1983) (0)
- Inter-shell interaction induced metallicity of double walled carbon nanotubes (2006) (0)
- Evaluation of Matrix Elements (1989) (0)
- Highly symmetric borane clusters as fullerene analogs (2008) (0)
- The high-rank Hartree–Fock method as an averaging procedure (2006) (0)
- Preface : Eighth Congress of the International Society for Theoretical ChemicalPhysics (ISTCP-VIII) (2014) (0)
- Advantages of Second Quantization—Illustrative Examples (1989) (0)
- Editorial: In memoriam István Mayer (2022) (0)
- Connection to “Bra and Ket” Formalism (1989) (0)
- Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing (2022) (0)
- The γ function in quantum theory II. Mathematical challenges and paradoxa. (2021) (0)
- Spin Adapted Reduced Hamiltonians in a Non-Orrhogonal Basis Set Representation (2017) (0)
- Using Spatial Orbitals (1989) (0)
- Stability and Properties of Polyhelicenes and Anellated Fused‐Ring Carbon Helices: Models Toward Helical Graphites. (2005) (0)
- Miscallenous Topics Related to Second Quantization (1989) (0)
- calculations - Exploiting the Hartree-Fock density matrix (2007) (0)
- Erratum: “Damping of perturbation corrections in quasidegenerate situations” [J. Chem. Phys. 104, 3320 (1996)] (1997) (0)
- Some Model Hamiltonians in Second Quantized Form (1989) (0)
- Localization and partition in quantum chemistry (2008) (0)
- Particle Number Operators (1989) (0)
- Jahn-Teller Distorted Excited States of the C60 Cluster (1994) (0)
- Editorial foreword (1992) (0)
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