Publications of Peter Pulay

 

 

2000-

 

181.     J. Baker and P. Pulay, Efficient Geometry Optimization of Molecular Clusters, J. Comp. Chem. 21, 69 (2000).

182.     J. Baker and P. Pulay, Optimization and Reaction Path Algorithms, Encyclopedia of Chemical Physics and Physical Chemistry,  IOP Publishing, Philadelphia PA, 2000.

183.     B. Paizs, J. Baker, S. Suhai and P. Pulay, Geometry Optimization of Large Biomolecules in Redundant Internal Coordinates, J. Chem. Phys. 113(16), 6566 (2000).

184.     B. Wang, J. Baker and P. Pulay, Density Functional Implementation of a Gaussian-weighted Operator for Spin Densities, Phys. Chem. 2, 2131 (2000).

185.     I. Diaz-Acosta, J. Baker, W. Cordes and P. Pulay, Calculated and Experimental Geometries and Infrared Spectra of Metal Tris-Acetylacetonates: Vibrational Spectroscopy as a Probe of Molecular Structure for Ionic Complexes. Part I,. J. Phys. Chem. A 105, 238 (2001).

186.     S. Saebo and P. Pulay, A Low-Scaling Method for Second-Order Moller-Plesset Calculations, J. Chem. Phys. 115, 3975 (2001).

187.     P. Pulay, S. Saebo, and K. Wolinski, Efficient Calculation of Canonical MP2 Energies, Chem. Phys. Lett. 344, 543 (2001).

188.     B. Wang, U. Fleischer, J. F. Hinton, and P. Pulay, Accurate Prediction of Proton Chemical Shifts: I. Substituted Aromatic Hydrocarbons, J. Comput. Chem. 22, 1887 (2001).

189.     L. Füsti-Molnár and P. Pulay, Accurate Molecular Integrals and Energies Using Combined Plane Wave and Gaussian Basis Sets In Molecular Electronic Structure Theory, J. Chem. Phys., 116, 7795 (2002).

190.     P. Pulay and B. Paizs, Newtonian Molecular Dynamics In General Curvilinear Internal Coordinates, Chem. Phys. Lett., 353 400 (2002).

191.     B. Wang,  J. F. Hinton, and P. Pulay, Accurate Prediction of Proton Chemical Shifts: II. Peptide analogues, J. Comput. Chem. 23, 492 (2002).

192.     P. Pulay, J. Baker and K. Wolinski, Reply to comments on 'Efficient calculation of canonical MP2 energies' by A. Kohn and C. Hättig, Chem. Phys. Lett. 358, 354-356 (2002).

193.     J. Baker and P. Pulay, An Efficient Parallel Algorithm for the Calculation of Canonical MP2 Energies, J. Comput. Chem.23, 1150 (2002).

194.     J. Baker and P. Pulay, Assessment of the Handy-Cohen Optimized Exchange Density Functional for Organic Reactions, J. Chem. Phys. 117, 1441 (2002).

195.     B. Wang, M. Miskolzie, George Kotovych, and P. Pulay, Backbone Structure Confirmation and Side Chain Conformational Refinement of a Bradykinin Mimic, BKM-824, by Comparing Calculated 1H, 13C and 19F Chemical Shifts with Experiment, J. Biomol. Struct. Dyn. 20, 71 (2002).

196.     P. Pulay, Ab initio Calculation of Force Constants and Equilibrium Geometries in Polyatomic Molecules. I. Theory, Mol. Phys. 100, 57 (2002) [Landmark papers in Molecular Physics].

197.     L. Füsti-Molnár and P. Pulay, The Fourier Transform Coulomb Method: Efficient and Accurate Calculation of the Coulomb Operator in a Gaussian Basis, J. Chem. Phys., 117, 7827 (2002).

198.     H. V. Brand, R. L. Rabie, D. J. Funk, I. Diaz-Acosta, P. Pulay and T. K. Lippert, Theoretical and Experimental Study of the Vibrational Spectra of the a, b, and d Phases of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX),  J. Phys. Chem. B,  106,  10594-10604 (2002).

199.     J. Baker and P. Pulay, Assessment of the OLYP and O3LYP Density Functionals for First-Row Transition Metals, J. Comput. Chem., 24, 1184 (2003).

200.     V. Mitin, J. Baker, K. Wolinski and P. Pulay, Parallel Stored Integral and Semi-Direct Hartree-Fock and Density Functional Energies with Data Compression, J. Comput. Chem., 24, 154 (2003).

201.     V. Mitin, J. Baker and P. Pulay, An Improved 6-31G* Basis Set for First-Row Transition Metals, J. Chem. Phys., 118, 7775-7782 (2003).

202.     Wang, J. F. Hinton and P. Pulay, C-H∙∙∙O Hydrogen Bond Between N-Methyl Maleimide and Dimethyl Sulfoxide: A Combined NMR and ab initio Study,       J. Phys. Chem., 107, 4683 (2003).

203.     K. Wolinski and P. Pulay, Second-Order Mřller-Plesset Calculations with Dual Basis Sets, J. Chem. Phys., 118, 9497-9503 (2003).

204.     I. Diaz-Acosta, J. Baker, J. F. Hinton and P. Pulay, Calculated and Experimental Geometries and Infrared Spectra of Metal Tris-Acetylacetonates. Vibrational Spectroscopy as a Probe of Molecular Structure for Ionic Complexes. Part II. Jahn-Teller distorted complexes,  Spectrochim. Acta A, 59, 363 (2003).

205.     G. Magyarfalvi and P. Pulay, Assessment of Density Functional Methods for NMR Shielding Calculations, J. Chem. Phys., 119, 1350 (2003).

206.     R. E. Koeppe, H. Sun, P. C. A. Van Der Wel, E. Scherer, P. Pulay, and D. V. Greathouse,  Combined Experimental/Theoretical Refinement of Indole Ring Geometry Using Deuterium Magnetic Resonance and ab Initio Calculations.    J. Amer. Chem. Soc. 125, 12268 (2003).

207.     L. Füsti-Molnár and P. Pulay,  Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb method.    THEOCHEM    666-667,  25-30 (2003).

208.     P. Pulay and G. Fogarasi, Fock Matrix Dynamics, Chem. Phys. Lett. 386, 272 (2004).

209.     V. A. Guner, K. S. Khuong, K. N. Houk, A. Chuma, and P. Pulay, Performance of the Handy-Cohen Functionals, OLYP and O3LYP, for the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers, J. Phys. Chem. A, 108, 2959-65 (2004).

210.     J. Baker, L. Füsti-Molnár, and P. Pulay,  Parallel Density Functional Theory Energies using the Fourier Transform Coulomb Method, J. Phys. Chem. A. 108, 3040-3047 (2004).

211.     S. Saebo, J. Baker, K. Wolinski and P. Pulay, An Efficient Atomic Orbital Based Second-Order Mřller-Plesset Gradient Program, J. Chem. Phys. 120, 11423 (2004).

212.     J. Baker, K. Wolinski, M. Malagoli, and P. Pulay, Parallel Implementation of Hartree-Fock and Density Functional Theory Analytical Second Derivatives, Mol. Phys. 102, 2475 (2004).

213.     P. Pulay, M. Malagoli and J. Baker, Accuracy and Efficiency of Atomic Basis Set Methods versus Plane Wave Calculations with Ultrasoft Pseudopotentials for DNA Base Molecules, J. Comput. Chem. 26, 599 (2005).

214.     P. Pulay, E. M. Scherer, P. C. A. Van Der Wel and R. E. Koeppe , II, Importance of Tensor Asymmetry for the Analysis of 2H NMR Spectra from Deuterated Aromatic Rings, J. Am. Chem. Soc., 127, 17488-17493, (2005).

215.     K. Ishimura, P. Pulay and S. Nagase, A New Parallel Algorithm of MP2 Energy Calculations, J. Comput. Chem., 27, 407-413 (2006).

216.     Z. Slanina, P. Pulay, S. Nagase, .H2, Ne, and N2 Energies of Encapsulation into C60 Evaluated with the MPWB1K Functional, J. Chem. Theory Comp. 2, 782-85 (2006).

217.     J. Baker, P. Pulay, The Interpretation of Compliance Constants and Their Suitability for Characterizing Hydrogen Bonds and Other Weak Interactions, J. Am. Chem. Soc., 128, 11324-11325 (2006).

218.     G. D. Jones, J. L. Martin, C. McFarland, O.R. Allen, R.E. Hall, A.D. Haley, R.J. Brandon, T. Kanovalova, P.J. Desrochers, P. Pulay, D.A. Vicic, Ligand Redox Effects in the Synthesis, Electronic Structure and Reactivity of an Alkyl-Alkyl Cross-Coupling Catalyst, J. Am. Chem. Soc., 128, 13175-13183 (2006).

219.     A. R. Ford, T. Janowski, P. Pulay, Array Files for Computational Chemistry: MP2 Energies, J. Comput. Chem. 2007, 28, 1215-1220.

220.     T. Janowski, A.R. Ford, P. Pulay, Parallel Calculation of Coupled Cluster Singles and Doubles Wave Functions Using Array Files, J. Chem. Theor. Comp. 2007, 3, 1368-77.

221.     D. G. Fedorov, K. Ishimura, T. Ishida, K. Kitaura, P. Pulay, S. Nagase, Accuracy of the three-body fragment molecular orbital method applied to Moller-Plesset perturbation theory, J. Comput. Chem. 2007, 28, 1476-1484.

222.     K. Ishimura, P. Pulay, S. Nagase, A new parallel algorithm for MP2 energy gradient calculations, J. Comput. Chem. 2007, 28, 2034-2042.

223.     T. Janowski, P. Pulay, High accuracy benchmark calculations on the benzene dimer potential energy surface, Chem. Phys. Lett. 2007, 447, 27-32.

224.     J. Baker, K. Wolinski, P. Pulay, Parallel DFT gradients using the Fourier Transform Coulomb method, J. Comput. Chem. 2007, 28, 2581-2588.

225.     T. Janowski, P. Pulay, An efficient parallel implementation of the CCSD external exchange operator and the perturbative triples (T) energy Calculation, J. Chem. Theor. Comp., 2008, 4, 1585-1592.

226.     J. Baker, K. Wolinski, M. Malagoli, D. R. Kinghorn, P. Wolinski, G. Magyarfalvi, S. Saebo, T. Janowski, and P. Pulay, Quantum chemistry in parallel with PQS, J. Comput. Chem., 2009, 30, 317-335

227.     J. Martin, J. Baker, and P. Pulay, Comments on the Molecular Geometry of Ferrocene: The Dangers of Using Quantum Chemistry programs as black boxes, J. Comput. Chem., 2009, 30, 881-883.

228.     E. M. Huff and P. Pulay, A Potential Surface for the Interaction between Water, and Coronene as a Model for a Hydrophobic Surface, Mol. Phys. 2009, 107, 1197-1207 (Schaefer volume)

229.     T. Janowski and P. Pulay, Efficient Calculation of the Energy of a Molecule in an Arbitrary Electric Field, Intern. J. Quantum Chem. 2009, 109, 2113-2120 (Hirao volume).

230.     M. Pitonak, T. Janowski, P. Neogrady, P. Pulay, P. Hobza, Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl-adenine … Methyl-thymine: Comparison with Lower-Cost Alternatives, J. Chem. Theor. Comp., 2009, 5, 1761-66.

231.     S. Zhang, J. Baker, P. Pulay, A reliable and efficient first principles-based method for predicting pKa value. 1. Methodology, J. Phys. Chem. A 2010, 114, 425-431.

232.     S. Zhang, J. Baker, P. Pulay, A reliable and efficient first principles-based method for predicting pKa value. 2. Organic Acids, J. Phys. Chem. A 2010, 114, 432-442.

233.     T. Janowski, A. R. Ford, P. Pulay, Accurate correlated calculation of the intermolecular potential surface in the coronene dimer, Mol. Phys. 2010, 108, 249-257.