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Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 2, 2011
Influence of electron doping on the hydrogenation of fullerene C60 : a theoretical investigation
Pavlo O Dral, Tatyana E Shubina, Andreas Hirsch, et al.
The Journal of Physical Chemistry. A
|
September 10, 2025
Ultrafast Correlation Energy Estimator
Mateusz Witkowski, Szymon Śmiga, So Hirata, et al.
Nature Communications
|
December 3, 2021
Artificial intelligence-enhanced quantum chemical method with broad applicability
Peikun Zheng, Roman Zubatyuk, Wei Wu, et al.
Chemical Science
|
December 9, 2021
Choosing the right molecular machine learning potential
Max Pinheiro, Fuchun Ge, Nicolas Ferré, et al.
The Journal of Chemical Physics
|
November 1, 2024
A simple approach to rotationally invariant machine learning of a vector quantity
Jakub Martinka, Marek Pederzoli, Mario Barbatti, et al.
Journal of Chemical Theory and Computation
|
January 16, 2016
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties
Pavlo O Dral, Xin Wu, Lasse Spörkel, et al.
Journal of Chemical Theory and Computation
|
February 18, 2026
Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
Jakub Martinka, Mikołaj Martyka, Biman Medhi, et al.
Scientific Data
|
May 16, 2015
Quantum chemistry structures and properties of 134 kilo molecules
Raghunathan Ramakrishnan, Pavlo O Dral, Matthias Rupp, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
Raghunathan Ramakrishnan, Pavlo O Dral, Matthias Rupp, et al.
The Journal of Physical Chemistry Letters
|
April 13, 2022
Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods
Peikun Zheng, Wudi Yang, Wei Wu, et al.
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of 9
Search research articles
Search
Showing results (31-40 of 82) with videos related to
Sort By:
Page
of 9
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 2, 2011
Influence of electron doping on the hydrogenation of fullerene C60 : a theoretical investigation
Pavlo O Dral, Tatyana E Shubina, Andreas Hirsch, et al.
The Journal of Physical Chemistry. A
|
September 10, 2025
Ultrafast Correlation Energy Estimator
Mateusz Witkowski, Szymon Śmiga, So Hirata, et al.
Nature Communications
|
December 3, 2021
Artificial intelligence-enhanced quantum chemical method with broad applicability
Peikun Zheng, Roman Zubatyuk, Wei Wu, et al.
Chemical Science
|
December 9, 2021
Choosing the right molecular machine learning potential
Max Pinheiro, Fuchun Ge, Nicolas Ferré, et al.
The Journal of Chemical Physics
|
November 1, 2024
A simple approach to rotationally invariant machine learning of a vector quantity
Jakub Martinka, Marek Pederzoli, Mario Barbatti, et al.
Journal of Chemical Theory and Computation
|
January 16, 2016
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties
Pavlo O Dral, Xin Wu, Lasse Spörkel, et al.
Journal of Chemical Theory and Computation
|
February 18, 2026
Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
Jakub Martinka, Mikołaj Martyka, Biman Medhi, et al.
Scientific Data
|
May 16, 2015
Quantum chemistry structures and properties of 134 kilo molecules
Raghunathan Ramakrishnan, Pavlo O Dral, Matthias Rupp, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
Raghunathan Ramakrishnan, Pavlo O Dral, Matthias Rupp, et al.
The Journal of Physical Chemistry Letters
|
April 13, 2022
Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods
Peikun Zheng, Wudi Yang, Wei Wu, et al.
Page
of 9