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The Journal of Physical Chemistry. A
|
August 28, 2010
Atomic charges derived from electrostatic potentials for molecular and periodic systems
De-Li Chen, Abraham C Stern, Brian Space, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 17, 2011
Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics
Ki Chul Kim, Anant D Kulkarni, J Karl Johnson, et al.
Physical Review Letters
|
October 26, 2002
Rapid transport of gases in carbon nanotubes
Anastasios I Skoulidas, David M Ackerman, J Karl Johnson, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 10, 2011
Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways
Ki Chul Kim, Anant D Kulkarni, J Karl Johnson, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
May 6, 2014
Accurate amorphous silica surface models from first-principles thermodynamics of surface dehydroxylation
Christopher S Ewing, Saurabh Bhavsar, Götz Veser, et al.
Journal of Chemical Theory and Computation
|
June 2, 2022
Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66
Siddarth K Achar, Jacob J Wardzala, Leonardo Bernasconi, et al.
The Journal of Chemical Physics
|
September 1, 2014
A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage
Zi-Yu Hu, Xiaohong Shao, Da Wang, et al.
The Journal of Physical Chemistry. B
|
May 5, 2006
Spectroscopic measurement of diffusion kinetics through subnanometer and larger Al2O3 particles by a new method: the interaction of 2-chloroethylethyl sulfide with gamma-Al2O3
Sunhee Kim, Oleg Byl, Jin-Chen Liu, et al.
ACS Applied Materials & Interfaces
|
May 16, 2023
In Silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol
Siddarth K Achar, Leonardo Bernasconi, Ruby I DeMaio, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
March 7, 2025
Atomic ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms
Rohan Maniar, Priyanka B Shukla, J Karl Johnson, et al.
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of 8
Search research articles
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Showing results (31-40 of 71) with videos related to
Sort By:
Page
of 8
The Journal of Physical Chemistry. A
|
August 28, 2010
Atomic charges derived from electrostatic potentials for molecular and periodic systems
De-Li Chen, Abraham C Stern, Brian Space, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 17, 2011
Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics
Ki Chul Kim, Anant D Kulkarni, J Karl Johnson, et al.
Physical Review Letters
|
October 26, 2002
Rapid transport of gases in carbon nanotubes
Anastasios I Skoulidas, David M Ackerman, J Karl Johnson, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 10, 2011
Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways
Ki Chul Kim, Anant D Kulkarni, J Karl Johnson, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
May 6, 2014
Accurate amorphous silica surface models from first-principles thermodynamics of surface dehydroxylation
Christopher S Ewing, Saurabh Bhavsar, Götz Veser, et al.
Journal of Chemical Theory and Computation
|
June 2, 2022
Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66
Siddarth K Achar, Jacob J Wardzala, Leonardo Bernasconi, et al.
The Journal of Chemical Physics
|
September 1, 2014
A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage
Zi-Yu Hu, Xiaohong Shao, Da Wang, et al.
The Journal of Physical Chemistry. B
|
May 5, 2006
Spectroscopic measurement of diffusion kinetics through subnanometer and larger Al2O3 particles by a new method: the interaction of 2-chloroethylethyl sulfide with gamma-Al2O3
Sunhee Kim, Oleg Byl, Jin-Chen Liu, et al.
ACS Applied Materials & Interfaces
|
May 16, 2023
In Silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol
Siddarth K Achar, Leonardo Bernasconi, Ruby I DeMaio, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
March 7, 2025
Atomic ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms
Rohan Maniar, Priyanka B Shukla, J Karl Johnson, et al.
Page
of 8