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Physical Chemistry Chemical Physics : PCCP
|
July 22, 2017
Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions
Sadra Kashefolgheta, Ana Vila Verde
Physical Chemistry Chemical Physics : PCCP
|
November 2, 2018
Correction: Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions
Sadra Kashefolgheta, Ana Vila Verde
Chemical Communications (Cambridge, England)
|
October 20, 2012
Imbalanced tunneling ready states in alcohol dehydrogenase model reactions: rehybridization lags behind H-tunneling
Blake Hammann, Mortezaali Razzaghi, Sadra Kashefolgheta, et al.
Journal of Chemical Theory and Computation
|
April 11, 2017
Is the Solution Activity Derivative Sufficient to Parametrize Ion-Ion Interactions? Ions for TIP5P Water
Vahid Satarifard, Sadra Kashefolgheta, Ana Vila Verde, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 9, 2021
Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies
Sadra Kashefolgheta, Shuzhe Wang, William E Acree, et al.
The Journal of Physical Chemistry. A
|
May 28, 2016
Computational Replication of the Primary Isotope Dependence of Secondary Kinetic Isotope Effects in Solution Hydride-Transfer Reactions: Supporting the Isotopically Different Tunneling Ready State Conformations
Mortaza Derakhshani-Molayousefi, Sadra Kashefolgheta, James E Eilers, et al.
The Journal of Organic Chemistry
|
February 7, 2014
Computational replication of the abnormal secondary kinetic isotope effects in a hydride transfer reaction in solution with a motion assisted H-tunneling model
Sadra Kashefolgheta, Mortezaali Razzaghi, Blake Hammann, et al.
Journal of Computational Chemistry
|
February 8, 2022
Simultaneous parametrization of torsional and third-neighbor interaction terms in force-field development: The LLS-SC algorithm
Yan M H Gonçalves, Sadra Kashefolgheta, Marina P Oliveira, et al.
ACS Applied Materials & Interfaces
|
January 16, 2016
Ionic Liquids as Electrolytes for Electrochemical Double-Layer Capacitors: Structures that Optimize Specific Energy
Maral P S Mousavi, Benjamin E Wilson, Sadra Kashefolgheta, et al.
Journal of Chemical Theory and Computation
|
November 4, 2020
Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies
Sadra Kashefolgheta, Marina P Oliveira, Salomé R Rieder, et al.
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Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Physical Chemistry Chemical Physics : PCCP
|
July 22, 2017
Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions
Sadra Kashefolgheta, Ana Vila Verde
Physical Chemistry Chemical Physics : PCCP
|
November 2, 2018
Correction: Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions
Sadra Kashefolgheta, Ana Vila Verde
Chemical Communications (Cambridge, England)
|
October 20, 2012
Imbalanced tunneling ready states in alcohol dehydrogenase model reactions: rehybridization lags behind H-tunneling
Blake Hammann, Mortezaali Razzaghi, Sadra Kashefolgheta, et al.
Journal of Chemical Theory and Computation
|
April 11, 2017
Is the Solution Activity Derivative Sufficient to Parametrize Ion-Ion Interactions? Ions for TIP5P Water
Vahid Satarifard, Sadra Kashefolgheta, Ana Vila Verde, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 9, 2021
Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies
Sadra Kashefolgheta, Shuzhe Wang, William E Acree, et al.
The Journal of Physical Chemistry. A
|
May 28, 2016
Computational Replication of the Primary Isotope Dependence of Secondary Kinetic Isotope Effects in Solution Hydride-Transfer Reactions: Supporting the Isotopically Different Tunneling Ready State Conformations
Mortaza Derakhshani-Molayousefi, Sadra Kashefolgheta, James E Eilers, et al.
The Journal of Organic Chemistry
|
February 7, 2014
Computational replication of the abnormal secondary kinetic isotope effects in a hydride transfer reaction in solution with a motion assisted H-tunneling model
Sadra Kashefolgheta, Mortezaali Razzaghi, Blake Hammann, et al.
Journal of Computational Chemistry
|
February 8, 2022
Simultaneous parametrization of torsional and third-neighbor interaction terms in force-field development: The LLS-SC algorithm
Yan M H Gonçalves, Sadra Kashefolgheta, Marina P Oliveira, et al.
ACS Applied Materials & Interfaces
|
January 16, 2016
Ionic Liquids as Electrolytes for Electrochemical Double-Layer Capacitors: Structures that Optimize Specific Energy
Maral P S Mousavi, Benjamin E Wilson, Sadra Kashefolgheta, et al.
Journal of Chemical Theory and Computation
|
November 4, 2020
Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies
Sadra Kashefolgheta, Marina P Oliveira, Salomé R Rieder, et al.
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