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Peter Pulay

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Publications

TOP 3
Tomasz Janowski; Peter Pulay
A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene.
Shuming Zhang; Jon Baker; Peter Pulay
A reliable and efficient first principles-based method for predicting pK(a) values. 2. Organic acids.
Shuming Zhang; Jon Baker; Peter Pulay
A reliable and efficient first principles-based method for predicting pK(a) values. 1. Methodology.

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All Publications

2012: Tomasz Janowski; Peter Pulay
A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene.
Journal of the American Chemical Society 2012;134(42):17520-5.
2010: Shuming Zhang; Jon Baker; Peter Pulay
A reliable and efficient first principles-based method for predicting pK(a) values. 2. Organic acids.
The journal of physical chemistry. A 2010;114(1):432-42.
2010: Shuming Zhang; Jon Baker; Peter Pulay
A reliable and efficient first principles-based method for predicting pK(a) values. 1. Methodology.
The journal of physical chemistry. A 2010;114(1):425-31.
2009: Jason Martin; Jon Baker; Peter Pulay
Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes.
Journal of computational chemistry 2009;30(6):881-3.
2007: Jon Baker; Krzysztof Wolinski; Peter Pulay
Parallel DFT gradients using the Fourier Transform Coulomb method.
Journal of computational chemistry 2007;28(16):2581-8.
2007: Alan R Ford; Tomasz Janowski; Peter Pulay
Array files for computational chemistry: MP2 energies.
Journal of computational chemistry 2007;28(7):1215-20.
2006: Gavin D Jones; Jason L Martin; Chris McFarland; Olivia R Allen; Ryan E Hall; Aireal D Haley; R Jacob Brandon; Tatyana Konovalova; Patrick J Desrochers; Peter Pulay; David A Vicic
Ligand redox effects in the synthesis, electronic structure, and reactivity of an alkyl-alkyl cross-coupling catalyst.
Journal of the American Chemical Society 2006;128(40):13175-83.
2006: Jon Baker; Peter Pulay
The interpretation of compliance constants and their suitability for characterizing hydrogen bonds and other weak interactions.
Journal of the American Chemical Society 2006;128(35):11324-5.
2005: Peter Pulay; Erin M Scherer; Patrick van der Wel; Roger E Koeppe
Importance of tensor asymmetry for the analysis of 2H NMR spectra from deuterated aromatic rings.
Journal of the American Chemical Society 2005;127(49):17488-93.
2005: Peter Pulay; Svein Saebo; Massimo Malagoli; Jon Baker
Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules.
Journal of computational chemistry 2005;26(6):599-605.
2004: Svein Saebø; Jon Baker; Krzysztof Wolinski; Peter Pulay
An efficient atomic orbital based second-order Møller-Plesset gradient program.
The Journal of chemical physics 2004;120(24):11423-31.
2003: Roger E Koeppe; Haiyan Sun; Patrick van der Wel; Erin M Scherer; Peter Pulay; Denise V Greathouse
Combined experimental/theoretical refinement of indole ring geometry using deuterium magnetic resonance and ab initio calculations.
Journal of the American Chemical Society 2003;125(40):12268-76.
2003: Jon Baker; Peter Pulay
Assessment of the OLYP and O3LYP density functionals for first-row transition metals.
Journal of computational chemistry 2003;24(10):1184-91.
2003: Alexander V Mitin; Jon Baker; Krzysztof Wolinski; Peter Pulay
Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compression.
Journal of computational chemistry 2003;24(2):154-60.
2003: Irina Diaz-Acosta; Jon Baker; James F Hinton; Peter 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.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2003;59(2):363-77.
2002: Jon Baker; Peter Pulay
An efficient parallel algorithm for the calculation of canonical MP2 energies.
Journal of computational chemistry 2002;23(12):1150-6.
2002: Bing Wang; Mark Miskolizie; George Kotovych; Peter Pulay
Backbone structure confirmation and side chain conformation refinement of a bradykinin mimic BKM-824 by comparing calculated (1)H, (13)C and (19)F chemical shifts with experiment.
Journal of biomolecular structure & dynamics 2002;20(1):71-80.
2002: Bing Wang; James F Hinton; Peter Pulay
Accurate prediction of proton chemical shifts. II. Peptide analogues.
Journal of computational chemistry 2002;23(4):492-7.