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Journal of Computational Chemistry
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June 24, 2003
Assessment of the OLYP and O3LYP density functionals for first-row transition metals
Jon Baker, Peter Pulay
Journal of Chemical Theory and Computation
|
December 2, 2015
Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation
Tomasz Janowski, Peter Pulay
Journal of Chemical Theory and Computation
|
November 10, 2020
Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations
Zsuzsanna Tóth, Peter Pulay
The Journal of Chemical Physics
|
November 3, 2016
Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability
Zsuzsanna Tóth, Peter Pulay
Journal of Computational Chemistry
|
July 13, 2002
An efficient parallel algorithm for the calculation of canonical MP2 energies
Jon Baker, Peter Pulay
Journal of the American Chemical Society
|
August 31, 2006
The interpretation of compliance constants and their suitability for characterizing hydrogen bonds and other weak interactions
Jon Baker, Peter Pulay
Journal of the American Chemical Society
|
September 27, 2012
A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene
Tomasz Janowski, Peter Pulay
Journal of Computational Chemistry
|
May 9, 2007
Parallel DFT gradients using the Fourier Transform Coulomb method
Jon Baker, Krzysztof Wolinski, Peter Pulay
Journal of Chemical Theory and Computation
|
December 3, 2015
H2, Ne, and N2 Energies of Encapsulation into C60 Evaluated with the MPWB1K Functional
Zdeněk Slanina, Peter Pulay, Shigeru Nagase
Journal of Computational Chemistry
|
April 24, 2007
New parallel algorithm for MP2 energy gradient calculations
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
Page
of 4
Search research articles
Search
Showing results (1-10 of 35) with videos related to
Sort By:
Page
of 4
Journal of Computational Chemistry
|
June 24, 2003
Assessment of the OLYP and O3LYP density functionals for first-row transition metals
Jon Baker, Peter Pulay
Journal of Chemical Theory and Computation
|
December 2, 2015
Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation
Tomasz Janowski, Peter Pulay
Journal of Chemical Theory and Computation
|
November 10, 2020
Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations
Zsuzsanna Tóth, Peter Pulay
The Journal of Chemical Physics
|
November 3, 2016
Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability
Zsuzsanna Tóth, Peter Pulay
Journal of Computational Chemistry
|
July 13, 2002
An efficient parallel algorithm for the calculation of canonical MP2 energies
Jon Baker, Peter Pulay
Journal of the American Chemical Society
|
August 31, 2006
The interpretation of compliance constants and their suitability for characterizing hydrogen bonds and other weak interactions
Jon Baker, Peter Pulay
Journal of the American Chemical Society
|
September 27, 2012
A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene
Tomasz Janowski, Peter Pulay
Journal of Computational Chemistry
|
May 9, 2007
Parallel DFT gradients using the Fourier Transform Coulomb method
Jon Baker, Krzysztof Wolinski, Peter Pulay
Journal of Chemical Theory and Computation
|
December 3, 2015
H2, Ne, and N2 Energies of Encapsulation into C60 Evaluated with the MPWB1K Functional
Zdeněk Slanina, Peter Pulay, Shigeru Nagase
Journal of Computational Chemistry
|
April 24, 2007
New parallel algorithm for MP2 energy gradient calculations
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
Page
of 4