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The Journal of Physical Chemistry. A
|
December 21, 2016
Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory
Zhigang Ni, Krzysztof Wolinski, Peter Pulay
Journal of Computational Chemistry
|
January 19, 2006
A new parallel algorithm of MP2 energy calculations
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
The Journal of Physical Chemistry. A
|
December 8, 2009
A reliable and efficient first principles-based method for predicting pK(a) values. 1. Methodology
Shuming Zhang, Jon Baker, Peter Pulay
The Journal of Physical Chemistry. A
|
January 9, 2010
A reliable and efficient first principles-based method for predicting pK(a) values. 2. Organic acids
Shuming Zhang, Jon Baker, Peter Pulay
Journal of Computational Chemistry
|
September 10, 2008
Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes
Jason Martin, Jon Baker, Peter Pulay
Journal of Computational Chemistry
|
March 23, 2002
Accurate prediction of proton chemical shifts. II. Peptide analogues
Bing Wang, James F Hinton, Peter Pulay
Journal of Chemical Theory and Computation
|
December 4, 2015
Parallel Calculation of Coupled Cluster Singles and Doubles Wave Functions Using Array Files
Tomasz Janowski, Alan R Ford, Peter Pulay
Journal of Computational Chemistry
|
February 15, 2007
Array files for computational chemistry: MP2 energies
Alan R Ford, Tomasz Janowski, Peter Pulay
The Journal of Chemical Physics
|
July 23, 2004
An efficient atomic orbital based second-order Møller-Plesset gradient program
Svein Saebø, Jon Baker, Krzysztof Wolinski, et al.
Journal of Computational Chemistry
|
March 2, 2005
Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules
Peter Pulay, Svein Saebo, Massimo Malagoli, et al.
Page
of 4
Search research articles
Search
Showing results (11-20 of 35) with videos related to
Sort By:
Page
of 4
The Journal of Physical Chemistry. A
|
December 21, 2016
Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory
Zhigang Ni, Krzysztof Wolinski, Peter Pulay
Journal of Computational Chemistry
|
January 19, 2006
A new parallel algorithm of MP2 energy calculations
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
The Journal of Physical Chemistry. A
|
December 8, 2009
A reliable and efficient first principles-based method for predicting pK(a) values. 1. Methodology
Shuming Zhang, Jon Baker, Peter Pulay
The Journal of Physical Chemistry. A
|
January 9, 2010
A reliable and efficient first principles-based method for predicting pK(a) values. 2. Organic acids
Shuming Zhang, Jon Baker, Peter Pulay
Journal of Computational Chemistry
|
September 10, 2008
Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes
Jason Martin, Jon Baker, Peter Pulay
Journal of Computational Chemistry
|
March 23, 2002
Accurate prediction of proton chemical shifts. II. Peptide analogues
Bing Wang, James F Hinton, Peter Pulay
Journal of Chemical Theory and Computation
|
December 4, 2015
Parallel Calculation of Coupled Cluster Singles and Doubles Wave Functions Using Array Files
Tomasz Janowski, Alan R Ford, Peter Pulay
Journal of Computational Chemistry
|
February 15, 2007
Array files for computational chemistry: MP2 energies
Alan R Ford, Tomasz Janowski, Peter Pulay
The Journal of Chemical Physics
|
July 23, 2004
An efficient atomic orbital based second-order Møller-Plesset gradient program
Svein Saebø, Jon Baker, Krzysztof Wolinski, et al.
Journal of Computational Chemistry
|
March 2, 2005
Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules
Peter Pulay, Svein Saebo, Massimo Malagoli, et al.
Page
of 4