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The Journal of Chemical Physics
|
December 15, 2006
Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: vibrational spectra and electronic structure of C(28), C(60), and C(70)
Henryk A Witek, Stephan Irle, Guishan Zheng, et al.
Journal of Chemical Theory and Computation
|
August 30, 2023
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support
Van-Quan Vuong, Ka Hung Lee, Aditya A Savara, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
July 11, 2008
Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: a combined temperature programmed desorption and theoretical study
Dmitry Kazachkin, Yoshifumi Nishimura, Stephan Irle, et al.
The Journal of Physical Chemistry. A
|
March 1, 2021
Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials
Aulia Sukma Hutama, Chien-Pin Chou, Yoshifumi Nishimura, et al.
Journal of Chemical Theory and Computation
|
October 27, 2023
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method
Van-Quan Vuong, Bálint Aradi, Anders M N Niklasson, et al.
The Journal of Physical Chemistry. A
|
July 7, 2021
Methane Adsorption on Heteroatom-Modified <i>Maquettes</i> of Porous Carbon Surfaces
Rylan Rowsey, Erin E Taylor, Stephan Irle, et al.
Journal of Computational Chemistry
|
May 17, 2019
The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters
Taku Hayashi, Ka Hung Lee, Hiroki Iida, et al.
Journal of the American Chemical Society
|
June 10, 2021
Hydroxide Anion Transport in Covalent Organic Frameworks
Shanshan Tao, Hong Xu, Qing Xu, et al.
Chemical Communications (Cambridge, England)
|
December 20, 2013
Catalytic covalent organic frameworks via pore surface engineering
Hong Xu, Xiong Chen, Jia Gao, et al.
Methods in Molecular Biology (Clifton, N.J.)
|
February 5, 2020
Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn?
Stephan Irle, Van Q Vuong, Mouhmad H Elayyan, et al.
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of 17
Search research articles
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Showing results (81-90 of 162) with videos related to
Sort By:
Page
of 17
The Journal of Chemical Physics
|
December 15, 2006
Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: vibrational spectra and electronic structure of C(28), C(60), and C(70)
Henryk A Witek, Stephan Irle, Guishan Zheng, et al.
Journal of Chemical Theory and Computation
|
August 30, 2023
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support
Van-Quan Vuong, Ka Hung Lee, Aditya A Savara, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
July 11, 2008
Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: a combined temperature programmed desorption and theoretical study
Dmitry Kazachkin, Yoshifumi Nishimura, Stephan Irle, et al.
The Journal of Physical Chemistry. A
|
March 1, 2021
Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials
Aulia Sukma Hutama, Chien-Pin Chou, Yoshifumi Nishimura, et al.
Journal of Chemical Theory and Computation
|
October 27, 2023
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method
Van-Quan Vuong, Bálint Aradi, Anders M N Niklasson, et al.
The Journal of Physical Chemistry. A
|
July 7, 2021
Methane Adsorption on Heteroatom-Modified <i>Maquettes</i> of Porous Carbon Surfaces
Rylan Rowsey, Erin E Taylor, Stephan Irle, et al.
Journal of Computational Chemistry
|
May 17, 2019
The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters
Taku Hayashi, Ka Hung Lee, Hiroki Iida, et al.
Journal of the American Chemical Society
|
June 10, 2021
Hydroxide Anion Transport in Covalent Organic Frameworks
Shanshan Tao, Hong Xu, Qing Xu, et al.
Chemical Communications (Cambridge, England)
|
December 20, 2013
Catalytic covalent organic frameworks via pore surface engineering
Hong Xu, Xiong Chen, Jia Gao, et al.
Methods in Molecular Biology (Clifton, N.J.)
|
February 5, 2020
Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn?
Stephan Irle, Van Q Vuong, Mouhmad H Elayyan, et al.
Page
of 17