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Journal of Chemical Theory and Computation
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June 27, 2022
Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods
Anna-Sophia Hehn, Beliz Sertcan, Fabian Belleflamme, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
December 22, 2009
Nano-ice on boron nitride nanomesh: accessing proton disorder
Haifeng Ma, Thomas Brugger, Simon Berner, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 16, 2014
Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh
Marcella Iannuzzi, Fabien Tran, Roland Widmer, et al.
Angewandte Chemie (International Ed. in English)
|
July 16, 2010
Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms
Thomas Brugger, Haifeng Ma, Marcella Iannuzzi, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
October 9, 2012
Chiral distortion of confined ice oligomers (N = 5,6)
Haifeng Ma, Yun Ding, Marcella Iannuzzi, et al.
Journal of Chemical Theory and Computation
|
November 29, 2017
Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K
Arobendo Mondal, Michael W Gaultois, Andrew J Pell, et al.
The Journal of Chemical Physics
|
July 3, 2017
Mass density fluctuations in quantum and classical descriptions of liquid water
Mirza Galib, Timothy T Duignan, Yannick Misteli, et al.
Journal of Chemical Theory and Computation
|
October 18, 2025
A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems
Jan-Robert Vogt, Michael Schulz, Rafael Souza Mattos, et al.
Nanoscale
|
March 24, 2016
From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111)
Gerson Mette, Denys Sutter, Yeliz Gurdal, et al.
The Journal of Physical Chemistry. B
|
August 12, 2009
Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions
Jochen Schmidt, Joost VandeVondele, I-F William Kuo, et al.
Page
of 11
Search research articles
Search
Showing results (81-90 of 101) with videos related to
Sort By:
Page
of 11
Journal of Chemical Theory and Computation
|
June 27, 2022
Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods
Anna-Sophia Hehn, Beliz Sertcan, Fabian Belleflamme, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
December 22, 2009
Nano-ice on boron nitride nanomesh: accessing proton disorder
Haifeng Ma, Thomas Brugger, Simon Berner, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 16, 2014
Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh
Marcella Iannuzzi, Fabien Tran, Roland Widmer, et al.
Angewandte Chemie (International Ed. in English)
|
July 16, 2010
Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms
Thomas Brugger, Haifeng Ma, Marcella Iannuzzi, et al.
Langmuir : the ACS Journal of Surfaces and Colloids
|
October 9, 2012
Chiral distortion of confined ice oligomers (N = 5,6)
Haifeng Ma, Yun Ding, Marcella Iannuzzi, et al.
Journal of Chemical Theory and Computation
|
November 29, 2017
Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K
Arobendo Mondal, Michael W Gaultois, Andrew J Pell, et al.
The Journal of Chemical Physics
|
July 3, 2017
Mass density fluctuations in quantum and classical descriptions of liquid water
Mirza Galib, Timothy T Duignan, Yannick Misteli, et al.
Journal of Chemical Theory and Computation
|
October 18, 2025
A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems
Jan-Robert Vogt, Michael Schulz, Rafael Souza Mattos, et al.
Nanoscale
|
March 24, 2016
From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111)
Gerson Mette, Denys Sutter, Yeliz Gurdal, et al.
The Journal of Physical Chemistry. B
|
August 12, 2009
Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions
Jochen Schmidt, Joost VandeVondele, I-F William Kuo, et al.
Page
of 11