Peter Pulay
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Hungarian chemist
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Peter Pulaychemistry Degrees
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Chemistry
Peter Pulay's Degrees
- PhD Chemistry University of Szeged
Why Is Peter Pulay Influential?
(Suggest an Edit or Addition)According to Wikipedia, Peter Pulay is a theoretical chemist. He is the Roger B. Bost Distinguished Professor of Chemistry in the Department of Chemistry and Biochemistry at the University of Arkansas, United States. One of his most important contributions is the introduction of the gradient method in quantum chemistry. This allows the prediction of the geometric structure of a molecule using computational chemical programs to be almost routine. He is the main author of the PQS computational chemistry program.
Peter Pulay'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
- Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations (1990) (5031)
- Convergence acceleration of iterative sequences. the case of scf iteration (1980) (1985)
- Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules (1969) (1964)
- Systematic AB Initio Gradient Calculation of Molecular Geometries, Force Constants, and Dipole Moment Derivatives (1979) (1808)
- Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields (1995) (1527)
- Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene (1983) (1236)
- Improved SCF convergence acceleration (1982) (1013)
- The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces (1992) (810)
- CAN (SEMI) LOCAL DENSITY FUNCTIONAL THEORY ACCOUNT FOR THE LONDON DISPERSION FORCES (1994) (772)
- Localizability of dynamic electron correlation (1983) (679)
- Local Treatment of Electron Correlation (1993) (557)
- Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields (1998) (442)
- Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory (1986) (414)
- Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method (1987) (399)
- Geometry optimization by direct inversion in the iterative subspace (1984) (396)
- Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and ab initio quantum chemical information (1981) (373)
- Local configuration interaction: An efficient approach for larger molecules (1985) (364)
- Ligand redox effects in the synthesis, electronic structure, and reactivity of an alkyl-alkyl cross-coupling catalyst. (2006) (353)
- Geometry optimization in redundant internal coordinates (1992) (276)
- Comparison of the boys and Pipek–Mezey localizations in the local correlation approach and automatic virtual basis selection (1993) (252)
- The accuracy of quantum chemical methods for large noncovalent complexes. (2013) (240)
- The local correlation treatment. II. Implementation and tests (1988) (232)
- High accuracy benchmark calculations on the benzene dimer potential energy surface (2007) (229)
- An efficient ab initio gradient program (1979) (215)
- Second and third derivatives of variational energy expressions: Application to multiconfigurational self‐consistent field wave functions (1983) (196)
- Generalized Mo/ller–Plesset perturbation theory: Second order results for two‐configuration, open‐shell excited singlet, and doublet wave functions (1989) (193)
- UHF natural orbitals for defining and starting MC‐SCF calculations (1988) (189)
- Ab initio calculation of force constants and equilibrium geometries in poly-atomic molecules. II. Force constants of water (1970) (185)
- Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory (1998) (183)
- AB Initio Vibrational Force Fields (1984) (183)
- Efficient elimination of basis set superposition errors by the local correlation method: Accurate ab initio studies of the water dimer (1993) (182)
- Cubic force constants and equilibrium geometry of methane from Hartree–Fock and correlated wavefunctions (1978) (182)
- An efficient reformulation of the closed‐shell self‐consistent electron pair theory (1984) (166)
- The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self‐consistent‐field (CAS–SCF) method (1989) (165)
- Multipole approximation of distant pair energies in local MP2 calculations (1998) (160)
- Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals (1996) (150)
- Direct Use of the Gradient for Investigating Molecular Energy Surfaces (1977) (149)
- An improved 6-31G* basis set for first-row transition metals (2003) (140)
- Consistent generalization of the Møller-Plesset partitioning to open-shell and multiconfigurational SCF reference states in many-body perturbation theory (1987) (135)
- A perspective on the CASPT2 method (2011) (130)
- Ab initio geometry optimization for large molecules (1997) (127)
- THEORETICAL PREDICTION OF VIBRATIONAL SPECTRA. 1. THE In-PLANE FORCE FIELD AND VIBRATIONAL SPECTRA OF PYRIDINE. (1984) (122)
- Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. [Erratum to document cited in CA122:199802] (1995) (120)
- Direct inversion in the iterative subspace (DIIS) optimization of open‐shell, excited‐state, and small multiconfiguration SCF wave functions (1986) (115)
- Near Hartree—Fock Calculations of the Force Constants and Dipole Moment Derivatives in Methane (1972) (112)
- Ab initio calculation of force constants and equilibrium geometries (1971) (108)
- A space‐saving modification of Davidson's eigenvector algorithm (1990) (107)
- Comparison of the ab initio force constants of ethane, ethylene and acetylene (1974) (106)
- Ab initio calculation of the force field of ethylene (1971) (104)
- Assessment of the Handy–Cohen optimized exchange density functional for organic reactions (2002) (100)
- Calculation of molecular geometries and force constants from CNDO wavefunctions by the force method (1973) (94)
- A systematic study of the convergence and additivity of correlation and basis set effects on the force constants of small molecules: HF, HCN, and NH3 (1983) (93)
- Quantum chemistry in parallel with PQS (2009) (93)
- The adiabatic correction to molecular potential surfaces in the SCF approximation (1984) (91)
- Second-order Møller–Plesset calculations with dual basis sets (2003) (89)
- Calculated and Experimental Geometries and Infrared Spectra of Metal Tris-Acetylacetonates: Vibrational Spectroscopy as a Probe of Molecular Structure for Ionic Complexes. Part I (2001) (89)
- A reliable and efficient first principles-based method for predicting pK(a) values. 2. Organic acids. (2010) (86)
- The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basis (2002) (86)
- Theoretical prediction of vibrational spectra. II: Force field, spectroscopically refined geometry, and reassignment of the vibrational spectrum of naphthalene (1985) (85)
- Prediction of vibrational spectra by the CNDO/2 force method: II. The calculation of vibrational frequencies of cis and trans forms of glyoxal, acrolein and 1,3 butadiene (1976) (83)
- Analytical Derivative Methods in Quantum Chemistry (2007) (80)
- H2, Ne, and N2 Energies of Encapsulation into C60 Evaluated with the MPWB1K Functional. (2006) (80)
- Fock matrix dynamics (2004) (80)
- Fast semiempirical calculations (1982) (79)
- Selection of active spaces for multiconfigurational wavefunctions. (2015) (78)
- A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene. (2012) (76)
- A low-scaling method for second order Møller–Plesset calculations (2001) (75)
- Force Constants and Dipole Moment Derivatives of Ammonia from Hartree‐Fock Calculations (1972) (74)
- Accuracy of the three‐body fragment molecular orbital method applied to Møller–Plesset perturbation theory (2007) (73)
- Vibrational Assignment and Definite Harmonic Force Field for Porphine. 1. Scaled Quantum Mechanical Results and Comparison with Empirical Force Field (1996) (71)
- Hartree-Fock calculation of the harmonic force constants and equilibrium geometry of formaldehyde (1974) (70)
- Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory (2002) (70)
- Vibrational Assignment and Definite Harmonic Force Field for Porphine. 2. Comparison with Nonresonance Raman Data (1996) (68)
- Integral transformation with low‐order scaling for large local second‐order Møller–Plesset calculations (1998) (67)
- Analytical Derivative Techniques and the Calculation of Vibrational Spectra (1995) (65)
- Theoretical and Experimental Study of the Vibrational Spectra of the α, β, and δ Phases of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) (2002) (65)
- Combination of Theoretical ab Initio and Experimental Information To Obtain Reliable Harmonic Force Constants. Scaled Quantum Mechanical (SQM) Force Fields for Glyoxal, Acrolein, Butadiene, Formaldehyde, and Ethylene. (1984) (65)
- DFT-SQM Force Field for Nickel Porphine: Intrinsic Ruffling (1999) (64)
- Convex–concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer (2011) (63)
- Vibrational energy levels of hydrogen cyanide (1986) (63)
- A reliable and efficient first principles-based method for predicting pK(a) values. 1. Methodology. (2010) (62)
- Ab initio prediction of vibrational spectra: a database approach (1990) (61)
- Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results (1995) (61)
- Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins (1995) (61)
- INVESTIGATION OF THE BASIS OF THE VALENCE SHELL ELECTRON PAIR REPULSION MODEL BY AB INITIO CALCULATION OF GEOMETRY VARIATIONS IN A SERIES OF TETRAHEDRAL AND RELATED MOLECULES. (1979) (60)
- Assessment of density functional methods for nuclear magnetic resonance shielding calculations (2003) (59)
- Accurate correlated calculation of the intermolecular potential surface in the coronene dimer (2010) (58)
- Ab initio quantum mechanical calculation of the chemical shift anisotropy of the hydrogen atom in the (H2O)17 water cluster (1992) (58)
- A new parallel algorithm of MP2 energy calculations (2006) (57)
- The tilt and asymmetry of methyl groups in asymmetric environments (1977) (55)
- Assessment of the OLYP and O3LYP density functionals for first‐row transition metals (2003) (51)
- Prediction of vtbrational spectra by the CNDO/2 force method: I. Out-of-plane vibrations of benzene and fluorobenzenes (1976) (50)
- Parallel Calculation of Coupled Cluster Singles and Doubles Wave Functions Using Array Files. (2007) (50)
- Geometry optimization of large biomolecules in redundant internal coordinates (2000) (50)
- Prediction of vibrational spectra by the CNDO/2 force method: Part III. In-plane vibrations of benzene (1977) (50)
- Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large molecules (1999) (50)
- Structures of some fluorinated benzenes determined by ab initio computation (1982) (48)
- Scaled quantum mechanical and experimental vibrational spectra of magnesium and zinc porphyrins (1997) (48)
- Vibrational energy levels of methyl fluoride (1987) (47)
- Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation. (2008) (47)
- Structure and fundamental vibrations of phenoxyl radical (1994) (47)
- The force constants of benzene: Local many‐body perturbation theory vs new experiment (1986) (46)
- Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives. (2009) (46)
- Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory (2014) (44)
- The inner-hydrogen migration in free base porphyrin (1997) (43)
- Possibilities and limitations of ab initio calculation of vibrational spectra (1995) (43)
- An accurate in-plane force field for porphine. A scaled quantum mechanical study (1995) (42)
- An efficient direct method for geometry optimization of large molecules in internal coordinates (1998) (41)
- Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi‐Fock algorithm, and pseudodiagonalization (1997) (41)
- Abinitio investigation of geometry changes during inversion of NH3, NH2F, NHF2, NF3 and PH3, PH2F, PHF2, PF3 (1977) (41)
- A general method for calculation of matrices depending on the equilibrium configuration of the molecule by computers (1968) (40)
- Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part II. (2003) (39)
- A new grid-based method for the direct computation of excited molecular vibrational states: test application to formaldehyde (1995) (38)
- Convergence and efficiency of the valence bond self-consistent field method (1991) (38)
- The Performance of the Handy/Cohen Functionals, OLYP and O3LYP, for the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers† (2004) (38)
- Efficient calculation of canonical MP2 energies (2001) (37)
- The interpretation of compliance constants and their suitability for characterizing hydrogen bonds and other weak interactions. (2006) (37)
- Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons (2001) (36)
- C−H···O Hydrogen Bond between N-Methyl Maleimide and Dimethyl Sulfoxide: A Combined NMR and Ab Initio Study (2003) (36)
- Comparison of ab initio, CNDO/2 and experimental dipole moment derivatives for C2 hydrocarbons and formaldehyde (1975) (35)
- New parallel algorithm for MP2 energy gradient calculations (2007) (35)
- An efficient parallel algorithm for the calculation of canonical MP2 energies (2002) (34)
- Theoretical equilibrium geometry, vibrational frequencies and the first electronic transition energy of HCC (1983) (32)
- Ab initio calculation of force constants for the linear molecules HCN, FCN, (CN)2 and the ion N2F+ (1975) (31)
- Ab initio Hartree-Fock calculation of the force constants and geometry of HNF2 and H2NF (1977) (31)
- The tautomers of uracil : a local correlation treatment (1993) (30)
- Quantum chemical calculation of force constants and vibrational spectra (1986) (30)
- Effect of nondynamical electron correlation on the geometries of conjugated .pi.-systems (1993) (29)
- Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method. (2017) (29)
- Force constants, vibrational assignment and geometry of methyl amine from hartree—fock calculations (1975) (29)
- Theoretical Prediction of Vibrational Spectra. Part 2. Force Field, Spectroscopically Refined Geometry, and Reassignment of the Vibrational Spectrum of Naphthalene. (1986) (28)
- The 7‐Norbornadienyl Cation: An NMR/IGLO Validation of its ab initio Structure (1989) (27)
- Accurate prediction of proton chemical shifts. II. Peptide analogues (2002) (27)
- The size consistency of multi-reference Møller–Plesset perturbation theory (1998) (27)
- Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory (2002) (27)
- Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan (1997) (27)
- Theoretical prediction of vibrational spectra: The out-of-plane force field and vibrational spectra of pyridine (1985) (27)
- Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes (2009) (26)
- Transition state vibrational analysis for the methyl isocyanide rearrangement, CH3NC .fwdarw. CH3CN (1980) (26)
- Efficient Implementation of the GIAO Method for Magnetic Properties: Theory and Application (1993) (26)
- Ab initio force constants and the reassignment of the vibrational spectra of all-trans- and all-cis-1,3,5,7-octatetraene (1989) (25)
- Half‐projected Hartree–Fock natural orbitals for defining CAS–SCF active spaces (1993) (25)
- The structure of some nitrogen heteroaromatics (1982) (25)
- Methods for finding unrestricted Hartree-Fock solutions and multiple solutions (1990) (24)
- Combined experimental/theoretical refinement of indole ring geometry using deuterium magnetic resonance and ab initio calculations. (2003) (24)
- Structures, energetics, and vibrational frequencies of the silicon and germanium dichlorides and dibromides and their dimers (1989) (24)
- Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants (1998) (24)
- Basis set and correlation effects in the calculation of selenium NMR shieldings (1994) (24)
- Geometry optimization of atomic microclusters using inverse‐power distance coordinates (1996) (24)
- Variational CEPA: Comparison with different many-body methods (1985) (23)
- An ab initio study of nitrous acid: geometries, force constants, fundamental frequencies, and potential surface for cis-trans isomerization (1991) (22)
- Raman spectrum of coronene: a scaled quantum mechanical force field study (1998) (21)
- Ab initio study of the force constants of inorganic molecules ONF and NF3 (1974) (21)
- The computed force constants and vibrational spectra of cubane (1984) (21)
- Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability. (2016) (20)
- Assignment of the fundamental frequencies of p-benzoquinone : a scaled quantum mechanical force field study (1992) (20)
- Calculation of centrifugal stretching constants (1968) (20)
- Array files for computational chemistry: MP2 energies (2007) (19)
- Semiempirical calculation of harmonic force constants: CNDO/2 and MINDO/2 study of C2H6, C2H4 and C2H2 (1975) (19)
- The unrestricted natural orbital-restricted active space method: methodology and implementation (1998) (18)
- Importance of tensor asymmetry for the analysis of 2H NMR spectra from deuterated aromatic rings. (2005) (18)
- Ab initio Hartree–Fock calculation of the elastic electron scattering cross section of sulphur hexafluoride (1983) (18)
- Gradients in coupled-pair theories (1983) (18)
- An efficient atomic orbital based second-order Møller-Plesset gradient program. (2004) (18)
- Recent developments in the PQS program (2012) (18)
- A potential surface for the interaction between water and coronene as a model for a hydrophobic surface (2009) (17)
- GIAO NUCLEAR MAGNETIC SHIELDING TENSORS IN FREE BASE PORPHYRIN AND IN MAGNESIUM AND ZINC METALLOPORPHYRINS (1999) (17)
- Ring puckering potential of oxetane: TZ + nP/MP4 (SDQ) results (1987) (16)
- Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities (2012) (15)
- Hartree–Fock and second‐order Mo/ller–Plesset perturbation theory calculations of the 31P nuclear magnetic resonance shielding tensor in PH3 (1993) (15)
- The molecular structure, vibrational force field, spectral frequencies, and infrared intensities of CH3POF2 (1982) (15)
- What Is the Price of Open-Source Software? (2015) (15)
- Development of an Ab Initio Based Database of Vibrational Force Fields for Organic Molecules (1993) (15)
- Investigation of the molecular force field with the help of parameter representation of force constants: I. Parameter representation and assignment (1969) (14)
- Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb method (2003) (14)
- Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules (2005) (14)
- Shielding Theory: GIAO Method (2007) (14)
- Geometries, force fields, and vibrational assignments of Dewar benzene and Dewar pyridine (1992) (13)
- Ab Initio Quantum-Mechanical Chemical-Shift Calculations for the 29Si Nucleus in a Variety of Compounds (1993) (13)
- Theoretical study on the assignment of fundamental frequencies of o-benzyne (1992) (13)
- CONSIDERATIONS REGARDING THE LOCAL TREATMENT OF LAPLACE TRANSFORM MPPT (1996) (13)
- Modeling localized electron pair correlation energies (1995) (13)
- The vibrational spectrum of 1,4-dioxane in aqueous solution – theory and experiment (2016) (13)
- Efficient calculation of the energy of a molecule in an arbitrary electric field (2009) (13)
- Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations. (2020) (12)
- Calculation of force constants by semiempirical quantum chemical method (1978) (12)
- A test of the approximate coupled cluster doubles approximation (1986) (12)
- Ab initio study of the geometry, stretching, vibrations, and assignment of the observed frequencies of the ground state C6H (hexatriynyl) radical (1992) (12)
- Parallel Density Functional Theory Energies using the Fourier Transform Coulomb Method (2004) (11)
- A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons (2011) (11)
- Efficient geometry optimization of molecular clusters (2000) (11)
- Ab initio evidence for the stepwise mechanism of the McLafferty rearrangement of the butanal radical cation (1992) (11)
- Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations (1998) (11)
- Newtonian molecular dynamics in general curvilinear internal coordinates (2002) (10)
- Building a database of force constants based on scaled ab initio (SQM) results. I. Chlorobenzenes (1993) (10)
- The ring puckering potential of oxetane: local correlation results (1986) (10)
- Parallel stored‐integral and semidirect Hartree–Fock and DFT methods with data compression (2003) (10)
- Vibrational assignment of SF4 (1974) (10)
- Comment on the force field of methyl fluoride (1980) (9)
- Structure and conformation of 4,4,5,5-tetrafluoro-1,3,2-dithiazolidine, cyclo-S-NH-S-CF2-CF2: a gas electron diffraction, x-ray diffraction, and ab initio study (1993) (9)
- Complete assignment of vibrational spectra of 1,5-cyclooctadiene—a theoretical and experimental infrared and Raman study (1993) (9)
- Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems. (2018) (9)
- Characters for symmetric and antisymmetric higher powers of representations: Application to the number of anharmonic force constants in symmetrical molecules (1989) (9)
- STRATEGIES OF GRADIENT EVALUATION FOR DYNAMICAL ELECTRON CORRELATION (1986) (9)
- Calculation of fully optimized geometries of five- and six-membered heterocycles by the CNDO force method (1973) (9)
- On the calculation of elastic electron scattering cross sections from molecular wavefunctions: CF4 and CH4 (1984) (9)
- Chemical shift anisotropies in silicon containing three-membered rings. An ab initio study (1995) (9)
- Investigation of the molecular force field with the help of parameter representation of force constants: II. Nitrosyl fluoride (1969) (8)
- The Ethidium-UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge State. (2011) (8)
- Parallel DFT gradients using the Fourier Transform Coulomb method (2007) (8)
- Comment on ‘‘Force in SCF theories’’ (1983) (7)
- Stability of Novel Oxo- and Chloro-Substituted Trioxanes (1999) (7)
- Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems. (2019) (7)
- Parallel implementation of Hartree–Fock and density functional theory analytical second derivatives (2004) (7)
- Ab initio quantum mechanical calculation of the nitrogen chemical-shift tensor of the imine moiety of benzylideneaniline and analogs of all-trans-retinylidenebutylimine (1992) (7)
- Efficient calculation of the density response function from generalized polarizabilities (2015) (6)
- Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalization (1997) (6)
- Theoretical study on the structures, force field, and vibrational spectra of cyclooctatetraene and cyclooctatetraene-d8 (1993) (5)
- Zundel-Type H-Bonding in Biomolecular Ions (2014) (5)
- Shielding Calculations: GIAO Methods (2011) (5)
- Density functional implementation of a Gaussian-weighted operator for spin densities (2000) (4)
- Variational formulation and gradient evaluation for coupled electron pair approximations: A model study (2009) (4)
- Reply to the comments on `Efficient calculation of canonical MP2 energies' by A. Köhn and C. Hättig (2002) (3)
- The geometries of chlorobenzenes as obtained from ab initio calculations empirically corrected by offset forces (1992) (2)
- On the relation between infrared and Raman intensities (1978) (1)
- The Use of Natural Coordinates in Molecular Geometry Optimizations (1993) (1)
- Natural charge densities for the evaluation of MC-SCF energy derivatives without density matrix transformation (1989) (1)
- Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory. (2017) (1)
- Array Files for Out-of-Core Computations (2003) (1)
- Backbone Structure Confirmation and Side Chain Conformation Refinement of a Bradykinin Mimic BKM-824 by Comparing Calculated 1H, 13C and 19F Chemical Shifts with Experiment (2002) (1)
- Ab initio study of the identity of the reaction product between C{sub 3} and water in cryogenic matrices (1992) (1)
- Plane-Wave Based Low-Scaling Electronic Structure Methods for Molecules (2011) (1)
- Structure and Conformation of 4,4,5,5‐Tetrafluoro‐1,3,2‐dithiazolidine, Cyclic S‐NH‐S‐CF2‐CF2. A Gas Electron Diffraction, X‐Ray Diffraction, and ab initio Study. (1994) (0)
- Book review (1978) (0)
- Breaking established paradigms: a tribute to Wilfried Meyer's contributions to ab initio quantum chemistry (2020) (0)
- Efficient Modeling of Large Molecules: Geometry Optimization Dynamics and Correlation Energy (2003) (0)
- Efficient Parallel Conventional and Semi-Direct Hartree-Fock and DFT Method with Data Compression (2001) (0)
- TRANSITION STATE VIBRATIONAL ANALYSIS FOR THE METHYL ISOCYANIDE REARRANGEMENT, CH3NC → CH3CN (1980) (0)
- AB INITIO CALCULATION OF ANHARMONIC AND HARMONIC FORCE CONSTANTS (1976) (0)
- A Theoretical Study on the Assignment of Fundamental Frequencies of o‐ Benzyne. (1993) (0)
- Parallel computation of correlated wavefunctions and energies with applications to carbon-based materials (2005) (0)
- Theoretical Determination of Optimized Structures for Molecular Complexes and Clusters (2002) (0)
- THEORETICAL PREDICTION OF VIBRATIONAL SPECTRA. 1. THE IN-PLANE FORCE FIELD AND VIBRATIONAL SPECTRA OF PYRIDINE (1984) (0)
- Péter Pulay, man and scientist (2007) (0)
- Exact size consistency of multi-reference Møller-Plesset perturbation theory Practice (1997) (0)
- A Festschrift in honor of Shigeru Nagase (2011) (0)
- Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric field (2021) (0)
- AB INITIO AND CNDO/2 CALCULATION OF FORCE CONSTANTS AND THE PREDICTION OF VIBRATIONAL SPECTRA (1977) (0)
- Profile Photo (2007) (0)
- An initio Force Constants and the Reassignment of the Vibrational Spectra of all-trans- and all-cis-1,3,5,7-Octatetraene. (1989) (0)
- PREDICTION OF VIBRATIONAL-SPECTRA OF PROPYLENE AND ITS DEUTEROANALOGS BY THE CNDO-2 FORCE METHOD (1980) (0)
- Structures, Energetics, and Vibrational Frequencies of the Silicon and Germanium Dichlorides and Dibromides and Their Dimers. (1990) (0)
- INVESTIGATION OF THE BASIS OF THE VALENCE SHELL ELECTRON PAIR REPULSION MODEL BY AB INITIO CALCULATION OF GEOMETRY VARIATIONS IN A SERIES OF TETRAHEDRAL AND RELATED MOLECULES (1979) (0)
- Assignment of the Fundamental Frequencies of p-Benzoquinone: A Scaled Quantum Mechanical Force Field Study. (1992) (0)
- Local Electron Correlation (2001) (0)
- PREDICTION OF VIBRATIONAL SPECTRA BY THE CNDO 2 FORCE METHOD. I. OUT-OF-PLANE E VIBRATIONS OF BENZENE AND FLUOROBENZENES (1976) (0)
- MOLECULAR STRUCTURE OF TOLUENE (1980) (0)
- Book reviews (1980) (0)
- Efficient calculation of the perturbational triples contributions in coupled cluster theory (2015) (0)
- Computationally Efficient Models for the Calculation of Structures and Properties of Materials (1998) (0)
- The 7-Norbornadienyl Cation. Corroboration by NMR/IGLO of the Structure (I) Calculated by ab initio Methods. (1989) (0)
- Vibrational Assignment and Definite Harmonic Force Field for Porphine. Part 2. Comparison with Nonresonance Raman Data. (1996) (0)
- Invited lecture Solvent effects on the vibrational spectra of dioxane – theory vs . experiment (2017) (0)
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