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The Journal of Chemical Physics
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July 24, 2015
Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100)
Vanessa J Bukas, Shubhrajyoti Mitra, Jörg Meyer, et al.
The Journal of Chemical Physics
|
January 16, 2022
Regularized second-order correlation methods for extended systems
Elisabeth Keller, Theodoros Tsatsoulis, Karsten Reuter, et al.
Chemical Science
|
June 24, 2021
Data-efficient machine learning for molecular crystal structure prediction
Simon Wengert, Gábor Csányi, Karsten Reuter, et al.
Nature Communications
|
October 31, 2020
Machine learning in chemical reaction space
Sina Stocker, Gábor Csányi, Karsten Reuter, et al.
The Journal of Chemical Physics
|
February 20, 2025
Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional
Elisabeth Keller, Volker Blum, Karsten Reuter, et al.
The Journal of Chemical Physics
|
August 15, 2024
Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations
Elisabeth Keller, Jack Morgenstein, Karsten Reuter, et al.
The Journal of Chemical Physics
|
July 13, 2023
A fuzzy classification framework to identify equivalent atoms in complex materials and molecules
King Chun Lai, Sebastian Matera, Christoph Scheurer, et al.
The Journal of Chemical Physics
|
January 17, 2016
Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)
Moritz Müller, Katharina Diller, Reinhard J Maurer, et al.
Journal of Chemical Theory and Computation
|
June 29, 2017
Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes
Craig P Plaisance, Rutger A van Santen, Karsten Reuter
Journal of Chemical Theory and Computation
|
June 16, 2022
A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings
Simon Wengert, Gábor Csányi, Karsten Reuter, et al.
Page
of 18
Search research articles
Search
Showing results (61-70 of 179) with videos related to
Sort By:
Page
of 18
The Journal of Chemical Physics
|
July 24, 2015
Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100)
Vanessa J Bukas, Shubhrajyoti Mitra, Jörg Meyer, et al.
The Journal of Chemical Physics
|
January 16, 2022
Regularized second-order correlation methods for extended systems
Elisabeth Keller, Theodoros Tsatsoulis, Karsten Reuter, et al.
Chemical Science
|
June 24, 2021
Data-efficient machine learning for molecular crystal structure prediction
Simon Wengert, Gábor Csányi, Karsten Reuter, et al.
Nature Communications
|
October 31, 2020
Machine learning in chemical reaction space
Sina Stocker, Gábor Csányi, Karsten Reuter, et al.
The Journal of Chemical Physics
|
February 20, 2025
Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional
Elisabeth Keller, Volker Blum, Karsten Reuter, et al.
The Journal of Chemical Physics
|
August 15, 2024
Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations
Elisabeth Keller, Jack Morgenstein, Karsten Reuter, et al.
The Journal of Chemical Physics
|
July 13, 2023
A fuzzy classification framework to identify equivalent atoms in complex materials and molecules
King Chun Lai, Sebastian Matera, Christoph Scheurer, et al.
The Journal of Chemical Physics
|
January 17, 2016
Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)
Moritz Müller, Katharina Diller, Reinhard J Maurer, et al.
Journal of Chemical Theory and Computation
|
June 29, 2017
Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes
Craig P Plaisance, Rutger A van Santen, Karsten Reuter
Journal of Chemical Theory and Computation
|
June 16, 2022
A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings
Simon Wengert, Gábor Csányi, Karsten Reuter, et al.
Page
of 18