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Scientific Data
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January 3, 2026
TheMeCat: Dataset of Thermocatalytic Conversion of CO<sub>2</sub> to Methanol
Árpád I Toldy, Prajwal Pisal, Ondřej Krejčí, et al.
MRS Bulletin
|
March 7, 2022
Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models
Soo-Ah Jin, Tero Kämäräinen, Patrick Rinke, et al.
ACS Nano
|
May 4, 2017
Charge-Transfer-Driven Nonplanar Adsorption of F<sub>4</sub>TCNQ Molecules on Epitaxial Graphene
Avijit Kumar, Kaustuv Banerjee, Marc Dvorak, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 4, 2025
Predicting intersystem crossing rate constants of alkoxy-radical pairs with structure-based descriptors and machine learning
Rashid R Valiev, Rinat T Nasibullin, Hilda Sandström, et al.
Journal of Chemical Theory and Computation
|
June 13, 2022
Molecular Conformer Search with Low-Energy Latent Space
Xiaomi Guo, Lincan Fang, Yong Xu, et al.
The Journal of Chemical Physics
|
June 3, 2019
Chemical diversity in molecular orbital energy predictions with kernel ridge regression
Annika Stuke, Milica Todorović, Matthias Rupp, et al.
Physical Review Letters
|
August 29, 2014
Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory
Fabio Caruso, Daniel R Rohr, Maria Hellgren, et al.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|
May 9, 2019
Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra
Kunal Ghosh, Annika Stuke, Milica Todorović, et al.
The Journal of Chemical Physics
|
November 12, 2013
Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010)
Oliver T Hofmann, Jan-Christoph Deinert, Yong Xu, et al.
Scientific Data
|
February 20, 2020
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
Annika Stuke, Christian Kunkel, Dorothea Golze, et al.
Page
of 7
Search research articles
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Showing results (41-50 of 64) with videos related to
Sort By:
Page
of 7
Scientific Data
|
January 3, 2026
TheMeCat: Dataset of Thermocatalytic Conversion of CO<sub>2</sub> to Methanol
Árpád I Toldy, Prajwal Pisal, Ondřej Krejčí, et al.
MRS Bulletin
|
March 7, 2022
Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models
Soo-Ah Jin, Tero Kämäräinen, Patrick Rinke, et al.
ACS Nano
|
May 4, 2017
Charge-Transfer-Driven Nonplanar Adsorption of F<sub>4</sub>TCNQ Molecules on Epitaxial Graphene
Avijit Kumar, Kaustuv Banerjee, Marc Dvorak, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 4, 2025
Predicting intersystem crossing rate constants of alkoxy-radical pairs with structure-based descriptors and machine learning
Rashid R Valiev, Rinat T Nasibullin, Hilda Sandström, et al.
Journal of Chemical Theory and Computation
|
June 13, 2022
Molecular Conformer Search with Low-Energy Latent Space
Xiaomi Guo, Lincan Fang, Yong Xu, et al.
The Journal of Chemical Physics
|
June 3, 2019
Chemical diversity in molecular orbital energy predictions with kernel ridge regression
Annika Stuke, Milica Todorović, Matthias Rupp, et al.
Physical Review Letters
|
August 29, 2014
Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory
Fabio Caruso, Daniel R Rohr, Maria Hellgren, et al.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|
May 9, 2019
Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra
Kunal Ghosh, Annika Stuke, Milica Todorović, et al.
The Journal of Chemical Physics
|
November 12, 2013
Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010)
Oliver T Hofmann, Jan-Christoph Deinert, Yong Xu, et al.
Scientific Data
|
February 20, 2020
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
Annika Stuke, Christian Kunkel, Dorothea Golze, et al.
Page
of 7