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Journal of Chemical Theory and Computation
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June 19, 2018
Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides
Eric J Bylaska, Kevin Rosso
Journal of the American Chemical Society
|
February 3, 2007
Ab initio calculation of isotopic fractionation in B(OH)3(aq) and BOH4-(aq)
James R Rustad, Eric J Bylaska
The Journal of Physical Chemistry. A
|
March 28, 2008
One-electron-transfer reactions of polychlorinated ethylenes: concerted and stepwise cleavages
Eric J Bylaska, Michel Dupuis, Paul G Tratnyek
Journal of Chemical Theory and Computation
|
November 27, 2015
Adaptive Finite Element Method for Solving the Exact Kohn-Sham Equation of Density Functional Theory
Eric J Bylaska, Michael Holst, John H Weare
Environmental Science. Processes & Impacts
|
February 24, 2017
Oxidation potentials of phenols and anilines: correlation analysis of electrochemical and theoretical values
Ania S Pavitt, Eric J Bylaska, Paul G Tratnyek
The Journal of Physical Chemistry. A
|
July 13, 2006
Ab initio electronic structure study of one-electron reduction of polychlorinated ethylenes
Eric J Bylaska, Michel Dupuis, Paul G Tratnyek
Geochemical Transactions
|
November 1, 2017
Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations
Ying Chen, Eric J Bylaska, John H Weare
The Journal of Physical Chemistry. A
|
January 19, 2010
First principles simulation of the bonding, vibrational, and electronic properties of the hydration shells of the high-spin Fe(3+) ion in aqueous solutions
Stuart A Bogatko, Eric J Bylaska, John H Weare
The Journal of Chemical Physics
|
August 24, 2013
Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations
Eric J Bylaska, Jonathan Q Weare, John H Weare
The Journal of Physical Chemistry. A
|
October 31, 2013
Coordination and hydrolysis of plutonium ions in aqueous solution using Car-Parrinello molecular dynamics free energy simulations
Samuel O Odoh, Eric J Bylaska, Wibe A de Jong
Page
of 6
Search research articles
Search
Showing results (1-10 of 57) with videos related to
Sort By:
Page
of 6
Journal of Chemical Theory and Computation
|
June 19, 2018
Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides
Eric J Bylaska, Kevin Rosso
Journal of the American Chemical Society
|
February 3, 2007
Ab initio calculation of isotopic fractionation in B(OH)3(aq) and BOH4-(aq)
James R Rustad, Eric J Bylaska
The Journal of Physical Chemistry. A
|
March 28, 2008
One-electron-transfer reactions of polychlorinated ethylenes: concerted and stepwise cleavages
Eric J Bylaska, Michel Dupuis, Paul G Tratnyek
Journal of Chemical Theory and Computation
|
November 27, 2015
Adaptive Finite Element Method for Solving the Exact Kohn-Sham Equation of Density Functional Theory
Eric J Bylaska, Michael Holst, John H Weare
Environmental Science. Processes & Impacts
|
February 24, 2017
Oxidation potentials of phenols and anilines: correlation analysis of electrochemical and theoretical values
Ania S Pavitt, Eric J Bylaska, Paul G Tratnyek
The Journal of Physical Chemistry. A
|
July 13, 2006
Ab initio electronic structure study of one-electron reduction of polychlorinated ethylenes
Eric J Bylaska, Michel Dupuis, Paul G Tratnyek
Geochemical Transactions
|
November 1, 2017
Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations
Ying Chen, Eric J Bylaska, John H Weare
The Journal of Physical Chemistry. A
|
January 19, 2010
First principles simulation of the bonding, vibrational, and electronic properties of the hydration shells of the high-spin Fe(3+) ion in aqueous solutions
Stuart A Bogatko, Eric J Bylaska, John H Weare
The Journal of Chemical Physics
|
August 24, 2013
Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations
Eric J Bylaska, Jonathan Q Weare, John H Weare
The Journal of Physical Chemistry. A
|
October 31, 2013
Coordination and hydrolysis of plutonium ions in aqueous solution using Car-Parrinello molecular dynamics free energy simulations
Samuel O Odoh, Eric J Bylaska, Wibe A de Jong
Page
of 6