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Peter Pulay

Peter Pulay (Born September 20, 1941 in Veszprém, Hungary) is a theoretical chemist. He is the Roger B. Bost Distinguished Professor of Chemistry in… 
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Computational chemistryDIISPQS (chemical)

Papers overview

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2016
2016
First-principle investigation of displacive response in complex solids
In this work, we discuss two approaches to calculate phonon spectra of crystals within the all-electron full-potential linearized… 
2013
2013
Modeling Chemical Reactions in Aqueous Solutions
The energy barriers for SN2 ligand exchange reactions between the chloride anion and para-substituted benzyl chlorides were… 
2011
2011
Symmetry-Based Techniques for Qualitative Understanding of Rovibrational Effects in Spherical-Top Molecular Spectra and Dynamics
Using light to probe the structure of matter is as natural as opening our eyes. Modern physics and chemistry have turned this art… 
2007
2007
Scale factors as effective parameters for correcting nonempirical force fields
Sources of uncertainties that arise in the search for scale factors used to systematically correct theoretical quantum-mechanical… 
1996
1996
Standard procedure to obtain a convenient set of scale factors in the SQMFF method
1993
1993
Comparison between semiempirical and experimental force fields of oligothiophenes as an approach for the calculations of the vibrational spectrum of the polymer
1975
1975
An ab initio Calculation of the Force Constants, Vibrational Frequencies, and Equilibrium Geometry of HCP
Abstract All the harmonic, the diagonal cubic and quartic stretching and the semidiagonal cubic force constants of HCP have been… 
1972
1972
Zum Rotations-Zeeman-Efflekt in Dimethylketen
für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution… 
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