Publications by authors named "Peter Pulay"

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Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations.
Zsuzsanna Tóth, Peter Pulay

J Chem Theory Comput· December 2020

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Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems.
Zhigang Ni, Yuqi Wang, Wei Li, Peter Pulay, Shuhua Li

J Chem Theory Comput· June 2019

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Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems.
Qingchun Wang, Jingxiang Zou, Enhua Xu, Peter Pulay, Shuhua Li

J Chem Theory Comput· January 2019

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Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method.
Dandan Yuan, Yunzhi Li, Zhigang Ni, Peter Pulay, Wei Li

J Chem Theory Comput· June 2017

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Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory.
Zhigang Ni, Krzysztof Wolinski, Peter Pulay

J Phys Chem A· January 2017

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Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability.
Zsuzsanna Tóth, Peter Pulay

J Chem Phys· October 2016

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What Is the Price of Open-Source Software?
Anna I Krylov, John M Herbert, Filipp Furche, Martin Head-Gordon, Peter J Knowles, Peter Pulay

J Phys Chem Lett· July 2015

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Selection of active spaces for multiconfigurational wavefunctions.
Sebastian Keller, Katharina Boguslawski, Tomasz Janowski, Markus Reiher, Peter Pulay

J Chem Phys· June 2015

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Zundel-type H-bonding in biomolecular ions.
Oscar Hernandez, Peter Pulay, Philippe Maître, Béla Paizs

J Am Soc Mass Spectrom· September 2014

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The accuracy of quantum chemical methods for large noncovalent complexes.
Robert Sedlak, Tomasz Janowski, Michal Pitoňák, Jan Rezáč, Peter Pulay

J Chem Theory Comput· August 2013

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A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene.
Tomasz Janowski, Peter Pulay

J Am Chem Soc· October 2012

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The Ethidium-UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge State.
Karol M Langner, Tomasz Janowski, Robert W Góra, Paweł Dziekoński, W Andrzej Sokalski, Peter Pulay

J Chem Theory Comput· August 2011

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A reliable and efficient first principles-based method for predicting pK(a) values. 1. Methodology.
Shuming Zhang, Jon Baker, Peter Pulay

J Phys Chem A· January 2010

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A reliable and efficient first principles-based method for predicting pK(a) values. 2. Organic acids.
Shuming Zhang, Jon Baker, Peter Pulay

J Phys Chem A· January 2010

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Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes.
Jason Martin, Jon Baker, Peter Pulay

J Comput Chem· April 2009

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Quantum chemistry in parallel with PQS.
Jon Baker, Krzystof Wolinski, Massimo Malagoli, Don Kinghorn, Pawel Wolinski, Peter Pulay

J Comput Chem· January 2009

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Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation.
Tomasz Janowski, Peter Pulay

J Chem Theory Comput· October 2008

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Parallel DFT gradients using the Fourier Transform Coulomb method.
Jon Baker, Krzysztof Wolinski, Peter Pulay

J Comput Chem· December 2007

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New parallel algorithm for MP2 energy gradient calculations.
Kazuya Ishimura, Peter Pulay, Shigeru Nagase

J Comput Chem· September 2007

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Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory.
Dmitri G Fedorov, Kazuya Ishimura, Toyokazu Ishida, Kazuo Kitaura, Peter Pulay

J Comput Chem· July 2007

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Parallel Calculation of Coupled Cluster Singles and Doubles Wave Functions Using Array Files.
Tomasz Janowski, Alan R Ford, Peter Pulay

J Chem Theory Comput· July 2007

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Array files for computational chemistry: MP2 energies.
Alan R Ford, Tomasz Janowski, Peter Pulay

J Comput Chem· May 2007

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Ligand redox effects in the synthesis, electronic structure, and reactivity of an alkyl-alkyl cross-coupling catalyst.
Gavin D Jones, Jason L Martin, Chris McFarland, Olivia R Allen, Ryan E Hall, Peter Pulay

J Am Chem Soc· October 2006

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The interpretation of compliance constants and their suitability for characterizing hydrogen bonds and other weak interactions.
Jon Baker, Peter Pulay

J Am Chem Soc· September 2006

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H2, Ne, and N2 Energies of Encapsulation into C60 Evaluated with the MPWB1K Functional.
Zdeněk Slanina, Peter Pulay, Shigeru Nagase

J Chem Theory Comput· May 2006

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