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The Journal of Chemical Physics
|
July 19, 2012
Heating and flooding: a unified approach for rapid generation of free energy surfaces
Ming Chen, Michel A Cuendet, Mark E Tuckerman
The Journal of Chemical Physics
|
May 20, 2009
A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals
Alejandro Pérez, Mark E Tuckerman, Martin H Müser
The Journal of Physical Chemistry Letters
|
January 5, 2024
Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange Membranes
Tamar Zelovich, Dario R Dekel, Mark E Tuckerman
The Journal of Chemical Physics
|
July 23, 2004
On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics
Radu Iftimie, Jordan W Thomas, Mark E Tuckerman
Accounts of Chemical Research
|
June 24, 2017
Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li<sup>+</sup>(aq)
Romain Dupuis, Magali Benoit, Mark E Tuckerman, et al.
Journal of the American Chemical Society
|
April 6, 2006
Unexpected deacetylation mechanism suggested by a density functional theory QM/MM study of histone-deacetylase-like protein
Clémence Corminboeuf, Po Hu, Mark E Tuckerman, et al.
Physical Review Letters
|
April 7, 2010
Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: a first-principles molecular dynamics study
Timothy C Berkelbach, Hee-Seung Lee, Mark E Tuckerman
The Journal of Physical Chemistry. B
|
December 9, 2009
Proton transport in triflic acid hydrates studied via path integral car-parrinello molecular dynamics
Robin L Hayes, Stephen J Paddison, Mark E Tuckerman
The Journal of Physical Chemistry. A
|
March 26, 2011
Proton transport in triflic acid pentahydrate studied via ab initio path integral molecular dynamics
Robin L Hayes, Stephen J Paddison, Mark E Tuckerman
The Journal of Physical Chemistry. B
|
March 14, 2014
How accurately do current force fields predict experimental peptide conformations? An adiabatic free energy dynamics study
Alexandar T Tzanov, Michel A Cuendet, Mark E Tuckerman
Page
of 11
Search research articles
Search
Showing results (51-60 of 109) with videos related to
Sort By:
Page
of 11
The Journal of Chemical Physics
|
July 19, 2012
Heating and flooding: a unified approach for rapid generation of free energy surfaces
Ming Chen, Michel A Cuendet, Mark E Tuckerman
The Journal of Chemical Physics
|
May 20, 2009
A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals
Alejandro Pérez, Mark E Tuckerman, Martin H Müser
The Journal of Physical Chemistry Letters
|
January 5, 2024
Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange Membranes
Tamar Zelovich, Dario R Dekel, Mark E Tuckerman
The Journal of Chemical Physics
|
July 23, 2004
On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics
Radu Iftimie, Jordan W Thomas, Mark E Tuckerman
Accounts of Chemical Research
|
June 24, 2017
Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li<sup>+</sup>(aq)
Romain Dupuis, Magali Benoit, Mark E Tuckerman, et al.
Journal of the American Chemical Society
|
April 6, 2006
Unexpected deacetylation mechanism suggested by a density functional theory QM/MM study of histone-deacetylase-like protein
Clémence Corminboeuf, Po Hu, Mark E Tuckerman, et al.
Physical Review Letters
|
April 7, 2010
Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: a first-principles molecular dynamics study
Timothy C Berkelbach, Hee-Seung Lee, Mark E Tuckerman
The Journal of Physical Chemistry. B
|
December 9, 2009
Proton transport in triflic acid hydrates studied via path integral car-parrinello molecular dynamics
Robin L Hayes, Stephen J Paddison, Mark E Tuckerman
The Journal of Physical Chemistry. A
|
March 26, 2011
Proton transport in triflic acid pentahydrate studied via ab initio path integral molecular dynamics
Robin L Hayes, Stephen J Paddison, Mark E Tuckerman
The Journal of Physical Chemistry. B
|
March 14, 2014
How accurately do current force fields predict experimental peptide conformations? An adiabatic free energy dynamics study
Alexandar T Tzanov, Michel A Cuendet, Mark E Tuckerman
Page
of 11