Publications of Peter Pulay

 

 

1990-1999

 

112.        Pulay and R.F. Liu:  Methods for Finding Unrestricted Hartree-Fock Solutions and Multiple Solutions, J. Phys. Chem. 94, 5548 (1990).

113.        H. van Lenthe and P. Pulay:  A Space-Saving Modification of Davidson's Eigenvector Algorithm, J. Comp. Chem.,11, 1164, (1990).

114.        K. Wolinski, J.F. Hinton, and P. Pulay:  Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations, J. Am. Chem. Soc., 112, 8251 (1990).

115.        Pulay, G. Fogarasi, J. Zhou, and P.W. Taylor:  Ab initio Prediction of Vibrational Spectra:  A Database Approach, Vibrational Spectoscopy, 1, 159 (1990).

116.        M. Coffin and P. Pulay:  An Ab initio Study of Nitrous Acid:  Geometries, Force Constants, Fundamental Frequencies, and Potential Surface for cis-trans Isomerization, J. Phys. Chem., 95, 118 (1991).

117.        J.H. van Lenthe, J. Verbeek, and P. Pulay:  Convergence and Efficiency of the Valence Bond SCF Method, Mol. Phys., 73, 1159 (1991).

118.        P. Pulay:  Electron Correlation Theories, Chemical Design Automation News, 6, No. 10, p. 7 (1991).

119.        R. Liu and P. Pulay:  Ab initio Evidence for the Stepwise Mechanism of the McLafferty Rearrangement of the Butanal Radical Cation, J. Comp. Chem., 13, 193 (1992).

120.        R. Liu, X. Zhou, and P. Pulay:  Ab initio Study of the Identity of the Reaction Product Between C3 and Water in Cryogenic Matrices, J. Phys. Chem., 96, 5748 (1992).

121.        R. Liu, X. Zhou, and P. Pulay:  Ab initio Study of the Geometry, Stretching Vibrations and Assignment of the Observed Frequencies of the Ground State C6H (hexatriynyl) Radical, J. Chem. Phys., 97, 1602 (1992).

122.        R. Liu, X. Zhou, and P. Pulay:  Assignment of the Fundamental Frequencies of p-Benzoquinone: A Scaled Quantum Mechanical Force Field Study, J. Phys. Chem., 96, 4255 (1992).

123.        R. Liu, X. Zhou, and P. Pulay:  A Theoretical Study of the Assignment of the Fundamental Frequencies in O-benzyne, J. Phys. Chem., 96, 8336 (1992).

124.        G. Fogarasi, X. Zhou, P.W. Taylor, and P. Pulay:  The Calculation of Ab initio Molecular Geometries: Efficient Natural Internal Coordinates and Empirical Correction by offset Forces, J. Am. Chem. Soc., 114, 8191 (1992).

125.        P. Pulay and G. Fogarasi:  Geometry Optimization in Redundant Internal Coordinates, J. Chem. Phys., 96, 2856 (1992).

126.        R. Liu, X. Zhou, and P. Pulay:  Geometries, Force Fields, and Vibrational Assignments of Dewar Benzene and Dewar Pyridine, J. Phys. Chem., 96, 3669 (1992).

127.        J.F. Hinton, P. Guthrie, P. Pulay, and K. Wolinski:  Ab initio Quantum Mechanical Calculation of the Chemical Shift Anisotropy of the Hydrogen Atom in the (H2O)17 Cluster, J. Am. Chem. Soc., 114, 1604 (1992).

128.        J.F. Hinton, P.L. Guthrie, P. Pulay, K. Wolinski, and G. Fogarasi:  Ab initio Quantum Mechanical Calculation of the Nitrogen Chemical Shift Tensor of the Imine Moiety of Benzylideneaniline and Analogs of all-trans Retinylidenebutylimine, J. Magn. Res., 96, 154 (1992).

129.        X. Zhou, P. Pulay, and G. Fogarasi:  The Geometries of Chlorobenzenes, J. Mol. Struct. (Theochem), 277, 147 (1992).

130.        R.G.A. Bone and P. Pulay:  Half-projected Hartree-Fock Natural Orbitals for Defining CAS-SCF Active Spaces, Int. J. Quantum Chem., 45, 133 (1993).

131.        G. Fogarasi and P. Pulay:  The Use of Natural Internal Coordinates in Molecular Geometry Optimization, Proceedings of the NATO Advanced Workshop on "Structures and Conformation of Non-Rigid Molecules", Ulm Germany 1992, Reidel, Dordrecht, The Netherlands, 1993.

132.        X. Zhou, P. Pulay, R. Hargitai, A. Stirling, and J. Mink:  Complete Assignment of the Vibrational Spectra of 1,5-Cyclooctadiene.  A Theoretical and Experimental Infrared an Raman Study, Spectrochim. Acta A, 49, 257 (1993).

133.        P. Pulay, J.F. Hinton, and K. Wolinski:  Efficient Implementation of the Gauge-including Atomic Orbital Method for NMR Chemical Shift Calculations, Proceeding of the NATO Advanced Study Workshop on "The calculation of NMR shielding constants", College Park MD 1992, ed. J.A. Tossell, Kluwer, Dordrecht, The Netherlands, 1993, p. 243.

134.        G. Fogarasi, R. Liu, and P. Pulay:  The Effect of Non-dynamical Electron Correlation on the Geometries of Conjugated pi Systems, J. Phys. Chem., 97, 4036 (1993).

135.        X. Zhou, G. Fogarasi, R. Liu, and P. Pulay:  Building a Database of Force Constants Based on Scaled Quantum Mechanical (SQM) Results.  I. Chlorobenzenes, Spectrochim. Acta A, 49, 1499 (1993).

136.        J. Boughton and P. Pulay:  Comparison of the Boys and Pipek-Mezey Localizations and Automatic Virtual Basis Selection in the Local Correlation Method, J. Comput. Chem., 14, 736 (1993).

137.        X. Zhou, R. Liu, and P. Pulay:  Theoretical Study of the Structure, Force Field and Vibrational Spectra of Cyclooctatetraene and Cyclooctatetraene-d8, Spectrochim. Acta A, 49, 953 (1993).

138.        S. Saebo, W. Tong, and P. Pulay:  Efficient Elimination of Basis Set Superposition Errors by the Local Correlation Method:  Accurate Studies of the Water Dimer, J. Chem. Phys., 98, 2170 (1993).

139.        J.F. Hinton, P.L. Guthrie, P. Pulay, and K. Wolinski:  Ab initio Quantum Mechanical Chemical Shift Calculations for the 29Si Nucleus in a Variety of Compounds, J. Magn. Res., A103, 188 (1993).

140.        J.W. Boughton and P. Pulay: The Tautomers of Uracil: A Local Correlation Treatment, Int. J. Quantum Chem., 47, 49 (1993).

141.        P. Pulay, X. Zhou, and G. Fogarasi:  Development of an Ab initio Based Database of Vibrational Force Fields for Organic Molecules, Proceedings of the NATO Advanced Study Institute on "Molecular Spectroscopy: Recent Experimental Theoretical Advances", ed. R. Fausto, Ponta Delgada, Azores, Portugal, 1992, Kluwer, Dordrecht, 1993, p. 99.

142.        R. Boese, H. Oberhammer, P. Pulay, and A. Waterfeld:  Structure and Conformation of 4,4,5,5-tetrafluoro-1,3,2-dithiazolidine, a Gas Electron Diffraction, X-ray Diffraction and Ab initio Study, J. Phys. Chem., 97, 9625 (1993).

143.        S. Saebo and P. Pulay:  The Local Treatment of Electron Correlation, Ann. Rev. Phys. Chem., 44, 213 (1993).

144.        K. Wolinski, C.L. Hsu, J.F. Hinton, P. Pulay:  Hartree-Fock and Second Order Moller-Plesset Perturbation Theory Calculations of the 31P Nuclear Magnetic Resonance Shielding Tensor in PH3, J. Chem. Phys., 99, 7819 (1993).

145.        D.M. Chipman, R. Liu, X. Zhou, and P. Pulay:  Structure and Fundamental Vibrations of the Phenoxyl Radical, J. Chem. Phys., 100, 5023 (1994).

146.        G. Magyarfalvi and P. Pulay:  Basis Set and Correlation Effects in the Calculation of Selenium NMR Shieldings, Chem. Phys. Lett., 225, 280 (1994).

147.        S. Kristyan and P. Pulay:  Can (semi)local Density Functional Theories Account for the London Dispersion Forces?, Chem. Phys. Lett., 229, 175 (1994).

148.        G. Magyarfalvi and P. Pulay:  Chemical Shift Anisotropies in Silicon-Containing Three-Membered Rings, and Ab Initio Study, Chem. Phys. Lett., 241, 393 (1995).

149.        G. Rauhut and P. Pulay:  Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins, J. Amer. Chem. Soc., 117, 4167 (1995).

150.        P.M. Kozlowski, G. Rauhut, and P. Pulay:  Potential Symmetry Breaking, Structure, and Definite Vibrational Assignment for Azulene. Multiconfigurational and Density Functional Results, J. Chem. Phys., 103, 5650 (1995).

151.        G. Rauhut, J.W. Boughton, and P. Pulay:  Modeling Localized Electron Pair Correlation Energies, J. Chem. Phys., 103, 5662 (1995).

152.        G.G. Balint-Kurti and P. Pulay:  A New Grid-based Method for the Direct Calculation of Excited Molecular Vibrational States: Test Applications to Formaldehyde, J. Mol. Structure (THEOCHEM), 341, 1 (1995).

153.        P. Pulay:  Analytical Derivative Techniques and the Calculation of Vibrational Properties, in Modern Electronic Structure Theory, Vol. 2, Chapter 19 (ed., D. Yarkony), World Scientific Publishers, 1995.

154.        P. Pulay:  Possibilities and Limitations of Ab Initio Calculation of Vibrational Spectra, J. Mol. Structure, 347, 293 (1995).

155.        G. Rauhut and P. Pulay:  Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields, J. Phys. Chem., 99, 3093 (1995).

156.        P. Pulay and J.F. Hinton:  The Gauge-Including Atomic Orbital Method for the Calculation of NMR Chemical Shieldings, in Encyclopedia of Nuclear Magnetic Resonance, (eds., D. Grant and R.K. Harris), John Wiley and Sons, New York, 1995.

157.        P.M. Kozlowski, M.Z. Zgierski, and P. Pulay:  An Accurate In-plane Force Field for Porphine. A Scaled Quantum Mechanical Study, Chem. Phys. Lett., 247, 379 (1995).

158.        G. Rauhut, S. Puyear, K. Wolinski, and P. Pulay: Comparison of NMR Chemical Shieldings Calculated from Hartree-Fock and Density Functional Wavefunctions using Gauge-including Atomic Orbitals, J. Phys. Chem., 100, 6310 (1996).

159.        G. Rauhut and P. Pulay: Considerations Regarding the Local Treatment of Laplace Transform MPPT, Chem. Phys. Lett., 248, 223 (1996).

160.        P. Kozlowski, A. Jarzecki and P. Pulay: Vibrational Assignment and Definite Harmonic Force Field for Porphine. I. Scaled Quantum Mechanical (SQM) Results and Comparison with Empirical Force Fields", J. Phys. Chem., 100, 7007 (1996).

161.        P.M. Kozlowski, A.A. Jarzecki, P. Pulay, X-Y. Li and M.Z. Zgierski: Vibrational Assignment and Definite Harmonic Force Field for Prophyrin. II. Comparison with Non-resonance Raman Data, J. Phys. Chem., 100, 3985 (1996).

162.        J. Baker and P. Pulay: Geometry Optimization of Atomic Microclusters Using Inverse-power Distance Coordinates, J. Chem. Phys., 105, 11100 (1996).

163.        K. Wolinski, R. Haacke, J.F. Hinton and P. Pulay: Methods for parallel Computation of SCF NMR Chemical Shifts by GIAO Method: Efficient Integral Calculations, Multi-Fock Algorithm and Pseudodiagonalization, J. Comp. Chem., 18, 816 (1997)

164.        G. Rauhut, A.A. Jarzecki and P. Pulay: The Molecular Rearrangement of Benzofuroxan, J. Comp. Chem., 18, 489 (1997).

165.        F. Eckert, P. Pulay and H.-J. Werner: Ab initio Geometry Optimization for Large Molecules, J. Comp. Chem.,  18, 1473 (1997).

166.        J. Baker, P. M. Kozlowski, A. A. Jarzecki, and P. Pulay, The inner hydrogen migration in free base porphyrin, Theor. Chem. Acc. 97, 59 (1997) (invited paper)

167.        A.A. Jarzecki, P.M. Kozlowski, P. Pulay, B.-H. Ye and X.-Y. Li: Scaled Quantum Mechanical and Experimental Vibrational Spectra of Magnesium and Zinc Porphyrins, Spectrochim. Acta, 53, 1195 (1997) (invited article).

168.        U. Fleischer and P. Pulay: The Raman Spectrum of Coronene: A Scaled Quantum Mechanical Force Field Study, J. Raman Spectr. 29 473 (1998).       

169.        G. Rauhut, H.-J. Werner and P. Pulay: Integral Transformation with Low-Order Scaling for Large Local Second-Order Moller-Plesset Calculations, J. Comp.Chem. 19 1241 (1998).

170.        J. Baker, A. A. Jarzecki, and P. Pulay, Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical (SQM) Force Fields, J.  Phys. Chem. A 102, 1412 (1998).

171.              A. El-Azhary, G. Rauhut, P. Pulay and H.-J. Werner, Analytical Energy Gradients for Local Second-Order Moller-Plesset Perturbation Theory, J. Chem. Phys., 108, 5185 (1998).

172.              J. Baker and P. Pulay: Predicting the Vibrational Spectra of Some Simple Fluorocarbons by Direct Scaling of Primitive Valence Force Constants, J. Comp. Chem.19, 1187 (1998).

173.              H. J. J. van Dam, J. H. van Lenthe and P. Pulay, The size consistency of multi-reference Moller-Plesset Perturbation Theory, Mol. Phys. 93, 431 (1998).

174.              B. Paizs, G. Fogarasi, and P. Pulay, An Efficient Direct Method for Geometry Optimization in Large Molecules in Internal Coordinates, J. Chem. Phys. 109, 6571 (1998).

175.              P.M. Kozlowski, K. Wolinski and P. Pulay: GIAO Nuclear Magnetic Shielding Tensors in Free Base Porphyrin and in Magnesium and Zinc Metalloporphyrins, J. Phys.Chem., Jan. 31, 1999.

176.              P. M. Kozlowski and P. Pulay, The Unrestricted Natural Orbital - Restricted Active Space (UNO-RAS) Method: Methodology and Implementation, Theor. Chem. Acct. 100, 12 (1998).

177.              G. Hetzer, P. Pulay, and H-J. Werner, Multipole Approximation of Distant Pair Energies in Local MP2 Calculations, Chem. Phys. Lett. 290, 143 (1998).

178.              J. Baker, D. Kinghorn and P. Pulay, Geometry Optimization in Delocalized Internal Coordinates: An Efficient Quadratically Scaling Algorithm for Large Molecules, J. Chem. Phys. 110, 4986-91 (1999).

179.              P. M. Kozlowski, T. S. Rush III, A. A. Jarzecki, M. Z. Zgierski, B. Chase, C. Piffat, B.-H. Ye, Z.-Y. Li, P. Pulay, and T. G. Spiro, DFT-SQM Force Field for Nickel Porphine: Intrinsic Ruffling, J. Phys. Chem. A 103, 1357 (1999)

180.               M. L. Shirel and P. Pulay, Stability of Novel Oxo- and Chloro-Substituted Trioxanes, J. Amer. Chem. Soc. 121, 8544 (1999).