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,
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(10), 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.
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:
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
Møller-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. Fusti-Molnar 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. Fusti-Molnar, and P. Pulay, Parallel
Density Functional Theory Energies using the Fourier Transform Coulomb Method,
J. Phys. Chem. A. 108, 3040-3047 (2004).
211.
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. J.
Baker, K. Wolinski, M. Malagoli
and P. Pulay, Parallel
Implementation of Hartree-Fock and Density Functional
Theory Analytical Second Derivatives, Molecular Physics, 102,
2475-2484, (2005).
215. 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).
216. K. Ishimura, P. Pulay and S. Nagase,
A New Parallel Algorithm of MP2 Energy
Calculations, J. Comp. Chem., 27, 407-413, (2006).