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Journal of Chemical Theory and Computation
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July 6, 2019
Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn-Sham Method
Patrick Gütlein, Lucas Lang, Karsten Reuter, et al.
The Journal of Chemical Physics
|
June 8, 2007
Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?
Burcin Temel, Hakim Meskine, Karsten Reuter, et al.
Angewandte Chemie (International Ed. in English)
|
March 24, 2016
Analyzing the Case for Bifunctional Catalysis
Mie Andersen, Andrew J Medford, Jens K Nørskov, et al.
Advanced Materials (Deerfield Beach, Fla.)
|
October 23, 2025
Learning Crystallographic Disorder: Bridging Prediction and Experiment in Materials Discovery
Konstantin S Jakob, Aron Walsh, Karsten Reuter, et al.
Journal of Chemical Theory and Computation
|
June 21, 2016
Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT
Stefan Ringe, Harald Oberhofer, Christoph Hille, et al.
Angewandte Chemie (International Ed. in English)
|
May 22, 2014
Scorpionate-type coordination in MFU-4l metal-organic frameworks: small-molecule binding and activation upon the thermally activated formation of open metal sites
Dmytro Denysenko, Maciej Grzywa, Jelena Jelic, et al.
Physical Review Letters
|
February 9, 2005
Dissociation of O2 at Al(111): the role of spin selection rules
Jörg Behler, Bernard Delley, Sönke Lorenz, et al.
The Journal of Chemical Physics
|
January 29, 2009
Nature of Ar bonding to small Co(n+) clusters and its effect on the structure determination by far-infrared absorption spectroscopy
Ralf Gehrke, Philipp Gruene, André Fielicke, et al.
Nature Communications
|
April 24, 2021
Active discovery of organic semiconductors
Christian Kunkel, Johannes T Margraf, Ke Chen, et al.
Faraday Discussions
|
May 1, 2026
Kinetic restructuring of catalyst active sites: a MACE-APE study of fluxional Pd<sub><i>n</i></sub>/MgO (<i>n</i> = 3-11) clusters
Patricia Poths, King Chun Lai, Christoph Scheurer, et al.
Page
of 18
Search research articles
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Showing results (81-90 of 179) with videos related to
Sort By:
Page
of 18
Journal of Chemical Theory and Computation
|
July 6, 2019
Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn-Sham Method
Patrick Gütlein, Lucas Lang, Karsten Reuter, et al.
The Journal of Chemical Physics
|
June 8, 2007
Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?
Burcin Temel, Hakim Meskine, Karsten Reuter, et al.
Angewandte Chemie (International Ed. in English)
|
March 24, 2016
Analyzing the Case for Bifunctional Catalysis
Mie Andersen, Andrew J Medford, Jens K Nørskov, et al.
Advanced Materials (Deerfield Beach, Fla.)
|
October 23, 2025
Learning Crystallographic Disorder: Bridging Prediction and Experiment in Materials Discovery
Konstantin S Jakob, Aron Walsh, Karsten Reuter, et al.
Journal of Chemical Theory and Computation
|
June 21, 2016
Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT
Stefan Ringe, Harald Oberhofer, Christoph Hille, et al.
Angewandte Chemie (International Ed. in English)
|
May 22, 2014
Scorpionate-type coordination in MFU-4l metal-organic frameworks: small-molecule binding and activation upon the thermally activated formation of open metal sites
Dmytro Denysenko, Maciej Grzywa, Jelena Jelic, et al.
Physical Review Letters
|
February 9, 2005
Dissociation of O2 at Al(111): the role of spin selection rules
Jörg Behler, Bernard Delley, Sönke Lorenz, et al.
The Journal of Chemical Physics
|
January 29, 2009
Nature of Ar bonding to small Co(n+) clusters and its effect on the structure determination by far-infrared absorption spectroscopy
Ralf Gehrke, Philipp Gruene, André Fielicke, et al.
Nature Communications
|
April 24, 2021
Active discovery of organic semiconductors
Christian Kunkel, Johannes T Margraf, Ke Chen, et al.
Faraday Discussions
|
May 1, 2026
Kinetic restructuring of catalyst active sites: a MACE-APE study of fluxional Pd<sub><i>n</i></sub>/MgO (<i>n</i> = 3-11) clusters
Patricia Poths, King Chun Lai, Christoph Scheurer, et al.
Page
of 18