CHBC Faculty Publications

Browse all authors | Browse all journals

Author: Pulay, Peter

Filter by publication type
TitlePublication NamePub. TypeYear
Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric fieldInternational Journal of Quantum ChemistryJournal Article2022
Analytical derivatives in quantum chemistry.Abstracts of Papers, 262nd ACS National Meeting and Exposition, Atlanta, GA, United States, August 22-26, 2021Abstract2021
Comparison of Methods for Active Orbital Selection in Multiconfigurational CalculationsJournal of Chemical Theory and ComputationJournal Article2020
Breaking established paradigms: a tribute to Wilfried Meyer's contributions to ab initio quantum chemistryMolecular PhysicsJournal Article2020
Natural representation of molecular polarizability for efficient QM/MM simulationsAbstracts of Papers, 257th ACS National Meeting and Exposition, Orlando, FL, United States, March 31-April 4, 2019Abstract2019
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large SystemsJournal of Chemical Theory and ComputationJournal Article2019
Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large SystemsJournal of Chemical Theory and ComputationJournal Article2019
Award Address (ACS Award in Theoretical Chemistry sponsored by the ACS Division of Physical Chemistry). Molecular properties from quantum mechanical calculations 1967-2017: Synergy, successes, and challengesAbstracts of Papers, 253rd ACS National Meeting and Exposition, San Francisco, CA, United States, April 2-6, 2017Abstract2017
Optimized van der Waals parameters for quantum/molecular mechanics calculationsAbstracts of Papers, 254th ACS National Meeting and Exposition, Washington, DC, United States, August 20-24, 2017Abstract2017
ACS Award in Theoretical Chemistry.Chemical and Engineering NewsJournal Article2017
Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation MethodJournal of Chemical Theory and ComputationJournal Article2017
Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional TheoryJournal of Physical Chemistry AJournal Article2017
ACS Award in Theoretical Chemistry.Chemical and Engineering NewsJournal Article2016
Finding symmetry breaking Hartree-Fock solutions: The case of triplet instabilityJournal of Chemical PhysicsJournal Article2016
The vibrational spectrum of 1,4-dioxane in aqueous solution - theory and experimentNew Journal of ChemistryJournal Article2016
Efficient calculation of the density response function from generalized polarizabilitiesTheoretical Chemistry AccountsJournal Article2016
Efficient Calculation of the Perturbational Triples Contributions in Coupled Cluster TheoryAIP Conference ProceedingsConference Proceedings2015
Selection of active spaces for multiconfigurational wavefunctionsJournal of Chemical PhysicsJournal Article2015
What Is the Price of Open-Source Software?Journal of Physical Chemistry LettersJournal Article2015
Generalized multipole polarizabilities and their use in ultrafast QM/MM simulationsAbstracts of Papers, 248th ACS National Meeting and Exposition, San Francisco, CA, United States, August 10-14, 2014Abstract2014
Localized Laplace transformed coupled cluster perturbative triples correction in quasiatomic orbitalsAbstracts of Papers, 248th ACS National Meeting and Exposition, San Francisco, CA, United States, August 10-14, 2014Abstract2014
Generalized multipole polarizabilities and their use in ultrafast QM/MM simulationsAbstracts, 66th Southeast Regional Meeting of the American Chemical Society, Nashville, TN, United States, October 16-19, 2014Abstract2014
Zundel-Type H-Bonding in Biomolecular IonsJournal of the American Society for Mass SpectrometryJournal Article2014
Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theoryWiley Interdisciplinary Reviews-Computational Molecular ScienceJournal Article2014
Accuracy of Quantum Chemical Methods for Large Noncovalent ComplexesJournal of Chemical Theory and ComputationJournal Article2013
Moving on strongly correlated potential surfaces: Are there alternatives to CAS-SCF?Abstracts of Papers, 244th ACS National Meeting and Exposition, Philadelphia, PA, United States, August 19-23, 2012Abstract2012
Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilitiesChemical Physics LettersJournal Article2012
Shielding calculations: GIAO methodsEncyclopedia of Nuclear Magnetic ResonanceBook, Section2012
A Benchmark Comparison of sigma/sigma and pi/pi Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and PerhydrocoroneneJournal of the American Chemical SocietyJournal Article2012
Recent developments in the PQS programWiley Interdisciplinary Reviews-Computational Molecular ScienceJournal Article2012
Strategies for the calculation of coupled cluster energies for large molecules: Applications to pi-pi interactionsAbstracts of Papers, 242nd ACS National Meeting and Exposition, Denver, CO, United States, August 28-September 1, 2011Abstract2011
Ultrafast full-accuracy QM/MM Monte Carlo simulation of molecules in polar solventsAbstracts of Papers, 242nd ACS National Meeting and Exposition, Denver, CO, United States, August 28-September 1, 2011Abstract2011
Generalized Multipole Moments and Polarizabilities, and their Use in Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo Simulation of SolutionsAbstracts, 67th Southwest Regional Meeting of the American Chemical Society, Austin, TX, United States, November 9-12, 2011Abstract2011
Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimerChemical Physics LettersJournal Article2011
A Perspective on the CASPT2 MethodInternational Journal of Quantum ChemistryJournal Article2011
The Ethidium-UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge StateJournal of Chemical Theory and ComputationJournal Article2011
A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbonsTheoretical Chemistry AccountsJournal Article2011
A Festschrift in honor of Shigeru NagaseTheoretical Chemistry AccountsJournal Article2011
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 1. MethodologyJournal of Physical Chemistry AJournal Article2010
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 2. Organic AcidsJournal of Physical Chemistry AJournal Article2010
Accurate correlated calculation of the intermolecular potential surface in the coronene dimerMolecular PhysicsJournal Article2010
Ultrafast QM/MM calculations with electronic charge embeddingAbstracts of Papers, 237th ACS National Meeting, Salt Lake City, UT, United States, March 22-26, 2009Abstract2009
Efficient Calculation of the Energy of a Molecule in an Arbitrary Electric FieldInternational Journal of Quantum ChemistryJournal Article2009
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost AlternativesJournal of Chemical Theory and ComputationJournal Article2009
Comments on the Molecular Geometry of Ferrocene: The Dangers of Using Quantum Chemistry Programs as Black BoxesJournal of Computational ChemistryJournal Article2009
Software News and Update Quantum Chemistry in Parallel with PQSJournal of Computational ChemistryJournal Article2009
A potential surface for the interaction between water and coronene as a model for a hydrophobic surfaceMolecular PhysicsJournal Article2009
Two applications of computational spectroscopy: IR spectra of polycyclic aromatic hydrocarbons, and protein structural information from NMR shiftsAbstracts of Papers, 235th ACS National Meeting, New Orleans, LA, United States, April 6-10, 2008Abstract2008
Predicting the acid dissociation constants for drug-like moleculesAbstracts of Papers, 236th ACS National Meeting, Philadelphia, PA, United States, August 17-21, 2008Abstract2008
Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy CalculationJournal of Chemical Theory and ComputationJournal Article2008
Vibrational Spectroscopy of Polymers: Principles and Practice, edited by Neil J. Everall, John M. Chalmers, and Peter R. GriffithsJournal of the American Chemical SocietyJournal Article2008
Prediction of pKa values for amino acids and peptidesAbstracts of Papers, 234th ACS National Meeting, Boston, MA, United States, August 19-23, 2007Abstract2007
High accuracy benchmark calculations on the benzene dimer potential energy surfaceChemical Physics LettersJournal Article2007
Parallel calculation of coupled cluster singles and doubles wave functions using array filesJournal of Chemical Theory and ComputationJournal Article2007
Accuracy of the three-body fragment molecular orbital method applied to Moller-Plesset perturbation theoryJournal of Computational ChemistryJournal Article2007
Array files for computational chemistry: MP2 energiesJournal of Computational ChemistryJournal Article2007
New parallel algorithm for MP2 energy gradient calculationsJournal of Computational ChemistryJournal Article2007
Parallel DFT gradients using the Fourier transform coulomb methodJournal of Computational ChemistryJournal Article2007
A fast and reliable method for predicting pKa valuesAbstracts of Papers, 232nd ACS National Meeting, San Francisco, CA, United States, September 10-14, 2006Abstract2006
Ab initio calculation and interpretation of vibrational circular dichroism spectroscopy parametersAbstracts of Papers, 232nd ACS National Meeting, San Francisco, CA, United States, September 10-14, 2006Abstract2006
An efficient parallel coupled cluster program for distributed memory computersAbstracts of Papers, 232nd ACS National Meeting, San Francisco, CA, United States, September 10-14, 2006Abstract2006
DFT calculations on titanium dioxide and titanate clustersAbstracts of Papers, 232nd ACS National Meeting, San Francisco, CA, United States, September 10-14, 2006Abstract2006
Parallel calculation of coupled cluster energies using array filesAbstracts of Papers, 232nd ACS National Meeting, San Francisco, CA, United States, September 10-14, 2006Abstract2006
Surface interactions of graphitic sheets and water: A study of the hydrophobic effectAbstracts of Papers, 232nd ACS National Meeting, San Francisco, CA, United States, September 10-14, 2006Abstract2006
Theoretical study of the binding of ligands to zinc sulfide nanoparticlesAbstracts of Papers, 232nd ACS National Meeting, San Francisco, CA, United States, September 10-14, 2006Abstract2006
H-2, Ne, and N-2 energies of encapsulation into C-60 evaluated with the MPWB1K functionalJournal of Chemical Theory and ComputationJournal Article2006
A new parallel algorithm of MP2 energy calculationsJournal of Computational ChemistryJournal Article2006
Ligand redox effects in the synthesis, electronic structure, and reactivity of an alkyl-alkyl cross-coupling catalystJournal of the American Chemical SocietyJournal Article2006
The interpretation of compliance constants and their suitability for characterizing hydrogen bonds and other weak interactionsJournal of the American Chemical SocietyJournal Article2006
Calculation of the dispersion energy between large molecules: Graphene plates and the graphene-water systemAbstracts of Papers, 229th ACS National Meeting, San Diego, CA, United States, March 13-17, 2005Abstract2005
Optimization of molecular clusters and supramolecular assemblies using inverse power coordinatesAbstracts of Papers, 230th ACS National Meeting, Washington, DC, United States, August 28-September 1, 2005Abstract2005
Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base moleculesJournal of Computational ChemistryJournal Article2005
Importance of tensor asymmetry for the analysis of H-2 NMR spectra from deuterated aromatic ringsJournal of the American Chemical SocietyJournal Article2005
Alternative approaches to large-scale electronic structure calculationsAbstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004Abstract2004
Fock matrix dynamicsChemical Physics LettersJournal Article2004
An efficient atomic orbital based second-order Moller-Plesset gradient programJournal of Chemical PhysicsJournal Article2004
Parallel density functional theory energies using the Fourier transform Coulomb methodJournal of Physical Chemistry AJournal Article2004
The performance of the Handy/Cohen functionals, OLYP and O3LYP, for the computation of hydrocarbon pericyclic reaction activation barriersJournal of Physical Chemistry AJournal Article2004
Parallel implementation of Hartree-Fock and density functional theory analytical second derivativesMolecular PhysicsJournal Article2004
Theoretical study of carbon suboxide coordination with transition metals.Abstracts of Papers, 225th ACS National Meeting, New Orleans, LA, United States, March 23-27, 2003Abstract2003
An improved 6-31G(*) basis set for first-row transition metalsJournal of Chemical PhysicsJournal Article2003
Assessment of density functional methods for nuclear magnetic resonance shielding calculationsJournal of Chemical PhysicsJournal Article2003
Second-order Moller-Plesset calculations with dual basis setsJournal of Chemical PhysicsJournal Article2003
Assessment of the OLYP and O3LYP density functionals for first-row transition metalsJournal of Computational ChemistryJournal Article2003
Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compressionJournal of Computational ChemistryJournal Article2003
Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb methodJournal of Molecular Structure-TheochemJournal Article2003
C-H center dot center dot center dot O hydrogen bond between N-methyl maleimide and dimethyl sulfoxide: A combined NMR and Ab initio studyJournal of Physical Chemistry AJournal Article2003
Combined experimental/theoretical refinement of indole ring geometry using deuterium magnetic resonance and ab initio calculationsJournal of the American Chemical SocietyJournal Article2003
Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part IISpectrochimica Acta, Part A (Molecular and Biomolecular Spectroscopy)Journal Article2003
Calculation of second-order Moller-Plesset energies for large molecules.Abstracts of Papers, 223rd ACS National Meeting, Orlando, FL, April 7-11, 2002Abstract2002
Geometry optimization and molecular dynamics in internal coordinates.Abstracts of Papers, 223rd ACS National Meeting, Orlando, FL, April 7-11, 2002Abstract2002
Newtonian molecular dynamics in general curvilinear internal coordinatesChemical Physics LettersJournal Article2002
Reply to the comments on 'Efficient calculation of canonical MP2 energies' by A. Kohn and C. HattigChemical Physics LettersJournal Article2002
Backbone structure confirmation and side chain conformation refinement of a bradykinin mimic BKM-824 by comparing calculated H-1, C-13 and F-19 chemical shifts with experimentJournal of Biomolecular Structure and DynamicsJournal Article2002
Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theoryJournal of Chemical PhysicsJournal Article2002
Assessment of the Handy-Cohen optimized exchange density functional for organic reactionsJournal of Chemical PhysicsJournal Article2002
The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basisJournal of Chemical PhysicsJournal Article2002
Accurate prediction of proton chemical shifts. II. Peptide analoguesJournal of Computational ChemistryJournal Article2002
An efficient parallel algorithm for the calculation of canonical MP2 energiesJournal of Computational ChemistryJournal Article2002
Theoretical and experimental study of the vibrational spectra of the alpha, beta, and delta phases of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)Journal of Physical Chemistry BJournal Article2002
Accurate quantum chemistry in plane wave and augmented plane wave basis.Abstracts of Papers, 221st ACS National Meeting, San Diego, CA, April 1-5, 2001Abstract2001
Efficient calculation of canonical MP2 energiesChemical Physics LettersJournal Article2001
A low-scaling method for second order Moller-Plesset calculationsJournal of Chemical PhysicsJournal Article2001
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbonsJournal of Computational ChemistryJournal Article2001
Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: Vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part IJournal of Physical Chemistry AJournal Article2001
Classical molecular dynamics in general curvilinear internal coordinates.Abstracts of Papers, 219th ACS National Meeting, San Francisco, CA, March 26-30, 2000Abstract2000
Dual basis sets for electron correlation calculations.Abstracts of Papers, 219th ACS National Meeting, San Francisco, CA, March 26-30, 2000Abstract2000
Geometry optimization of large biomolecules in redundant internal coordinatesJournal of Chemical PhysicsJournal Article2000
Efficient geometry optimization of molecular clustersJournal of Computational ChemistryJournal Article2000
Density functional implementation of a Gaussian-weighted operator for spin densitiesPhysical Chemistry Chemical PhysicsJournal Article2000
Parallel direct ab initio molecular dynamics on clusters of inexpensive computers.Abstracts of Papers, 218th ACS National Meeting, New Orleans, LA, August 22-26, 1999Abstract1999
Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large moleculesJournal of Chemical PhysicsJournal Article1999
DFT-SQM force field for nickel porphine: Intrinsic rufflingJournal of Physical Chemistry AJournal Article1999
GIAO nuclear magnetic shielding tensors in free base porphyrin and in magnesium and zinc metalloporphyrinsJournal of Physical Chemistry AJournal Article1999
Stability of novel oxo- and chloro-substituted trioxanesJournal of the American Chemical SocietyJournal Article1999
Large-scale SCF, DFT and local MP2 electronic structure calculations on clusters of inexpensive computers: Structures of phthalocyanines, and NMR shieldings in peptides.Abstracts of Papers, 215th ACS National Meeting, Dallas, TX, March 29-April 2, 1998Abstract1998
Strategies for parallel computation of NMR shieldings: Applications to peptides and other large molecules.Abstracts of Papers, 216th ACS National Meeting, Boston, MA, August 23-27, 1998Abstract1998
Thirty years of analytical derivatives in quantum chemistry: Solved and unsolved problems.Abstracts of Papers, 216th ACS National Meeting, Boston, MA, August 23-27, 1998Abstract1998
Multipole approximation of distant pair energies in local MP2 calculationsChemical Physics LettersJournal Article1998
An efficient direct method for geometry optimization of large molecules in internal coordinatesJournal of Chemical PhysicsJournal Article1998
Analytical energy gradients for local second-order Moller-Plesset perturbation theoryJournal of Chemical PhysicsJournal Article1998
Integral transformation with low-order scaling for large local second-order Moller-Plesset calculationsJournal of Computational ChemistryJournal Article1998
Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constantsJournal of Computational ChemistryJournal Article1998
Direct scaling of primitive valence force constants: An alternative approach to scaled quantum mechanical force fieldsJournal of Physical Chemistry AJournal Article1998
Raman spectrum of coronene: a scaled quantum mechanical force field studyJournal of Raman SpectroscopyJournal Article1998
The size consistency of multi-reference Moller-Plesset perturbation theoryMolecular PhysicsJournal Article1998
The unrestricted natural orbital-restricted active space method: methodology and implementationTheoretical Chemistry AccountsJournal Article1998
Local second-order calculation of correlation energy in large molecules and clusters.Abstracts of Papers, 213rd ACS National Meeting, San Francisco, CA, April 13-17, 1997Abstract1997
Ab initio geometry optimization for large moleculesJournal of Computational ChemistryJournal Article1997
Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxanJournal of Computational ChemistryJournal Article1997
Methods for parallel computation of SCF NMR chemical shifts by GIAO method: Efficient integral calculation, multi-Fock algorithm, and pseudodiagonalizationJournal of Computational ChemistryJournal Article1997
Scaled quantum mechanical and experimental vibrational spectra of magnesium and zinc porphyrinsSpectrochimica Acta, Part A (Molecular and Biomolecular Spectroscopy)Journal Article1997
The inner-hydrogen migration in free base porphyrinTheoretical Chemistry AccountsJournal Article1997
Considerations regarding the local treatment of laplace transform MPPTChemical Physics LettersJournal Article1996
Geometry optimization of atomic microclusters using inverse-power distance coordinatesJournal of Chemical PhysicsJournal Article1996
Comparison of NMR shieldings calculated from Hartree-Fock and density functional wave functions using gauge-including atomic orbitalsJournal of Physical ChemistryJournal Article1996
Vibrational assignment and definite harmonic force field for porphine .1. Scaled quantum mechanical results and comparison with empirical force fieldJournal of Physical ChemistryJournal Article1996
Vibrational assignment and definite harmonic force field for porphine .2. Comparison with nonresonance Raman dataJournal of Physical ChemistryJournal Article1996
An accurate in-plane force field for porphine. A scaled quantum mechanical studyChemical Physics LettersJournal Article1995
Chemical-Shift Anisotropies in Silicon-Containing 3-Membered Rings - an Ab-Initio StudyChemical Physics LettersJournal Article1995
Modeling Localized Electron-Pair Correlation EnergiesJournal of Chemical PhysicsJournal Article1995
Potential Symmetry-Breaking, Structure and Definite Vibrational Assignment for Azulene - Multiconfigurational and Density-Functional ResultsJournal of Chemical PhysicsJournal Article1995
Possibilities and Limitations of Ab-Initio Calculation of Vibrational-SpectraJournal of Molecular StructureJournal Article1995
A New Grid-Based Method for the Direct Computation of Excited Molecular Vibrational-States - Test Application to FormaldehydeJournal of Molecular Structure-TheochemJournal Article1995
Transferable Scaling Factors for Density-Functional Derived Vibrational Force-FieldsJournal of Physical ChemistryJournal Article1995
Identification of Isomers from Calculated Vibrational-Spectra - a Density-Functional Study of Tetrachlorinated DibenzodioxinsJournal of the American Chemical SocietyJournal Article1995
Basis-Set and Correlation-Effects in the Calculation of Selenium Nmr ShieldingsChemical Physics LettersJournal Article1994
Can (Semi)local Density-Functional Theory Account for the London Dispersion ForcesChemical Physics LettersJournal Article1994
Structure and Fundamental Vibrations of Phenoxyl RadicalJournal of Chemical PhysicsJournal Article1994
Applications of Nmr Chemical-Shift Calculations for Structural ProblemsAbstracts of Papers, 206th ACS National Meeting and Exposition, Chicago, IL, August 22-27, 1993Abstract1993
Local Treatment of Electron CorrelationAnnual Review of Physical ChemistryJournal Article1993
Half-Projected Hartree-Fock Natural Orbitals for Defining Cas Scf Active SpacesInternational Journal of Quantum ChemistryJournal Article1993
The Tautomers of Uracil - a Local Correlation TreatmentInternational Journal of Quantum ChemistryJournal Article1993
Efficient Elimination of Basis Set Superposition Errors by the Local Correlation Method - Accurate Abinitio Studies of the Water DimerJournal of Chemical PhysicsJournal Article1993
Hartree-Fock and 2nd-Order Moller-Plesset Perturbation-Theory Calculations of the P-31 Nuclear-Magnetic-Resonance Shielding Tensor in Ph3Journal of Chemical PhysicsJournal Article1993
Comparison of the Boys and Pipek-Mezey Localizations in the Local Correlation Approach and Automatic Virtual Basis SelectionJournal of Computational ChemistryJournal Article1993
Ab-Initio Quantum-Mechanical Chemical-Shift Calculations for the Si-29 Nucleus in a Variety of CompoundsJournal of Magnetic Resonance Series AJournal Article1993
Effect of Nondynamic Electron Correlation on the Geometries of Conjugated Pi-SystemsJournal of Physical ChemistryJournal Article1993
Structure and Conformation of 4,4,5,5-Tetrafluoro-1,3,2-Dithiazolidine, S-Nh-S-Cf2-Cf2 - a Gas Electron-Diffraction, X-Ray-Diffraction, and Ab-Initio StudyJournal of Physical ChemistryJournal Article1993
Building a Database of Force-Constants Based on Scaled Ab-Initio (Sqm) Results .1. ChlorobenzenesSpectrochimica Acta, Part A (Molecular and Biomolecular Spectroscopy)Journal Article1993
Complete Assignment of Vibrational-Spectra of 1,5-Cyclooctadiene - a Theoretical and Experimental Infrared and Raman-StudySpectrochimica Acta, Part A (Molecular and Biomolecular Spectroscopy)Journal Article1993
Theoretical-Study on the Structures, Force-Field, and Vibrational-Spectra of Cyclooctatetraene and Cyclooctatetraene-D(8)Spectrochimica Acta, Part A (Molecular and Biomolecular Spectroscopy)Journal Article1993
Abinitio Study of the Geometry, Stretching, Vibrations, and Assignment of the Observed Frequencies of the Ground-State C6h (Hexatriynyl) RadicalJournal of Chemical PhysicsJournal Article1992
Geometry Optimization in Redundant Internal CoordinatesJournal of Chemical PhysicsJournal Article1992
Abinitio Evidence for the Stepwise Mechanism of the Mclafferty Rearrangement of the Butanal Radical CationJournal of Computational ChemistryJournal Article1992
Abinitio Quantum-Mechanical Calculation of the Nitrogen Chemical-Shift Tensor of the Imine Moiety of Benzylideneaniline and Analogs of All-Trans-RetinylidenebutylimineJournal of Magnetic ResonanceJournal Article1992
The Geometries of Chlorobenzenes as obtained from Abinitio Calculations Empirically Corrected by Offset ForcesJournal of Molecular Structure-TheochemJournal Article1992
A Theoretical-Study on the Assignment of Fundamental Frequencies of Ortho-BenzyneJournal of Physical ChemistryJournal Article1992
Abinitio Study of the Identity of the Reaction-Product between C-3 and Water in Cryogenic MatricesJournal of Physical ChemistryJournal Article1992
Assignment of the Fundamental Frequencies of Para-Benzoquinone - a Scaled Quantum-Mechanical Force-Field StudyJournal of Physical ChemistryJournal Article1992
Geometries, Force-Fields, and Vibrational Assignments of Dewar Benzene and Dewar PyridineJournal of Physical ChemistryJournal Article1992
Abinitio Quantum-Mechanical Calculation of the Chemical-Shift Anisotropy of the Hydrogen-Atom in the (H2o)17 ClusterJournal of the American Chemical SocietyJournal Article1992
The Calculation of Abinitio Molecular Geometries - Efficient Optimization by Natural Internal Coordinates and Empirical Correction by Offset ForcesJournal of the American Chemical SocietyJournal Article1992
An Abinitio Study of Nitrous-Acid - Geometries, Force-Constants, Fundamental Frequencies, and Potential Surface for Cis-Trans IsomerizationJournal of Physical ChemistryJournal Article1991
Convergence and Efficiency of the Valence Bond Self-Consistent Field MethodMolecular PhysicsJournal Article1991
A Space-Saving Modification of Davidson Eigenvector AlgorithmJournal of Computational ChemistryJournal Article1990
Methods for Finding Unrestricted Hartree-Fock Solutions and Multiple SolutionsJournal of Physical ChemistryJournal Article1990
Efficient Implementation of the Gauge-Independent Atomic Orbital Method for Nmr Chemical-Shift CalculationsJournal of the American Chemical SocietyJournal Article1990
Abinitio Prediction of Vibrational-Spectra - a Database ApproachVibrational SpectroscopyJournal Article1990
The 7-Norbornadienyl Cation - an Nmr/iglo Validation of its Ab-Initio StructureAngewandte Chemie-International EditionJournal Article1989
Natural Charge-Densities for the Evaluation of Mc-Scf Energy Derivatives without Density-Matrix TransformationChemical Physics LettersJournal Article1989
Structures, Energetics, and Vibrational Frequencies of the Silicon and Germanium Dichlorides and Dibromides and their DimersInorganic ChemistryJournal Article1989
Generalized Moller-Plesset Perturbation-Theory - 2nd Order Results for 2-Configuration, Open-Shell Excited Singlet, and Doublet Wave-FunctionsJournal of Chemical PhysicsJournal Article1989
The Unrestricted Natural Orbital-Complete Active Space (Uno-Cas) Method - an Inexpensive Alternative to the Complete Active Space-Self-Consistent-Field (Cas-Scf) MethodJournal of Chemical PhysicsJournal Article1989
Characters for Symmetric and Antisymmetric Higher Powers of Representations - Application to the Number of Anharmonic-Force Constants in Symmetrical MoleculesJournal of Computational ChemistryJournal Article1989
Abinitio Force-Constants and the Reassignment of the Vibrational-Spectra of All-Trans-1,3,5,7-Octatetraene and All-Cis-1,3,5,7-OctatetraeneJournal of Physical ChemistryJournal Article1989
Citation Classic - Abinitio Calculation of Force-Constants and Equilibrium Geometries in Polyatomic-Molecules .1. TheoryCurrent Contents/Engineering Technology and Applied SciencesJournal Article1988
Citation Classic - Abinitio Calculation of Force-Constants and Equilibrium Geometries in Polyatomic-Molecules .1. TheoryCurrent Contents/Physical Chemical and Earth SciencesJournal Article1988
The Local Correlation Treatment .2. Implementation and TestsJournal of Chemical PhysicsJournal Article1988
Uhf Natural Orbitals for Defining and Starting Mc-Scf CalculationsJournal of Chemical PhysicsJournal Article1988
Consistent Generalization of the Moller-Plesset Partitioning to Open-Shell and Multiconfigurational Scf Reference States in Many-Body Perturbation-TheoryChemical Physics LettersJournal Article1987
4th-Order Moller-Plessett Perturbation-Theory in the Local Correlation Treatment .1. MethodJournal of Chemical PhysicsJournal Article1987
Vibrational-Energy Levels of Methyl-FluorideJournal of Chemical PhysicsJournal Article1987
Ring Puckering Potential of Oxetane - Tz + Np/mp4 (Sdq) ResultsJournal of Physical ChemistryJournal Article1987
A Test of the Approximate Coupled Cluster Doubles ApproximationChemical Physics LettersJournal Article1986
The Ring Puckering Potential of Oxetane - Local Correlation ResultsChemical Physics LettersJournal Article1986
Direct Inversion in the Iterative Subspace (Diis) Optimization of Open-Shell, Excited-State, and Small Multiconfiguration Scf Wave-FunctionsJournal of Chemical PhysicsJournal Article1986
The Force-Constants of Benzene - Local Many-Body Perturbation-Theory Vs New ExperimentJournal of Chemical PhysicsJournal Article1986
Vibrational-Energy Levels of Hydrogen-CyanideJournal of Chemical PhysicsJournal Article1986
Quantum Chemical Calculation of Force-Constants and Vibrational-SpectraJournal of Molecular StructureJournal Article1986
Orbital-Invariant Formulation and 2nd-Order Gradient Evaluation in Moller-Plesset Perturbation-TheoryTheoretica Chimica ActaJournal Article1986
Local Configuration-Interaction - an Efficient Approach for Larger MoleculesChemical Physics LettersJournal Article1985
Variational Cepa - Comparison with Different Many-Body MethodsChemical Physics LettersJournal Article1985
Theoretical Prediction of Vibrational-Spectra - the Out-Of-Plane Force-Field and Vibrational-Spectra of PyridineJournal of Molecular SpectroscopyJournal Article1985
Harmonic and Anharmonic-Force Fields and Vibrational-SpectraAbstracts of Papers, 188th ACS National Meeting and Exposition, Philadelphia, PA, August 26-31, 1984Abstract1984
Abinitio Vibrational Force-FieldsAnnual Review of Physical ChemistryJournal Article1984
The Adiabatic Correction to Molecular-Potential Surfaces in the Scf ApproximationChemical Physics LettersJournal Article1984
An Efficient Reformulation of the Closed-Shell Self-Consistent Electron Pair TheoryJournal of Chemical PhysicsJournal Article1984
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .35. Critical Comparison of the Abinitio and Spectroscopic Methyl-C - H-Bond Length Difference in Acetyl Compounds, Ch3c(=o)xJournal of Computational ChemistryJournal Article1984
Theoretical Prediction of Vibrational-Spectra .1. the Inplane Force-Field and Vibrational-Spectra of PyridineJournal of the American Chemical SocietyJournal Article1984
Localizability of Dynamic Electron CorrelationChemical Physics LettersJournal Article1983
Variational Formulation and Gradient Evaluation for Coupled Electron Pair Approximations - a Model StudyInternational Journal of Quantum ChemistryJournal Article1983
A Systematic Study of the Convergence and Additivity of Correlation and Basis Set Effects on the Force-Constants of Small Molecules - Hf, Hcn, and Nh3Journal of Chemical PhysicsJournal Article1983
Force in Scf Theories - CommentJournal of Chemical PhysicsJournal Article1983
Second and third derivatives of variational energy expressions: application to multiconfigurational self-consistent field wave functionsJournal of Chemical PhysicsJournal Article1983
Gradients in coupled-pair theoriesJournal of Molecular Structure-TheochemJournal Article1983
Theoretical Equilibrium Geometry, Vibrational Frequencies and the 1st-Electronic Transition Energy of HccMolecular PhysicsJournal Article1983