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The Journal of Chemical Physics
|
March 23, 2021
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters
Esko Makkonen, Tuomas P Rossi, Ask Hjorth Larsen, et al.
The Journal of Chemical Physics
|
June 20, 2023
Updates to the DScribe library: New descriptors and derivatives
Jarno Laakso, Lauri Himanen, Henrietta Homm, et al.
ACS Nano
|
May 24, 2021
Electronic Characterization of a Charge-Transfer Complex Monolayer on Graphene
Avijit Kumar, Kaustuv Banerjee, Mikko M Ervasti, et al.
Physical Review Letters
|
May 1, 2012
First-principles optical spectra for F centers in MgO
Patrick Rinke, André Schleife, Emmanouil Kioupakis, et al.
Chemistry of Materials : a Publication of the American Chemical Society
|
August 1, 2022
Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and <i>GW</i>
Dorothea Golze, Markus Hirvensalo, Patricia Hernández-León, et al.
Journal of Chemical Theory and Computation
|
January 6, 2016
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
Joseph W Knight, Xiaopeng Wang, Lukas Gallandi, et al.
Chemsuschem
|
November 25, 2024
Enhancing Lignin-Carbohydrate Complexes Production and Properties With Machine Learning
Daryna Diment, Joakim Löfgren, Marie Alopaeus, et al.
The Journal of Physical Chemistry Letters
|
July 3, 2018
Activation Energy of Organic Cation Rotation in CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> and CD<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects
Jingrui Li, Mathilde Bouchard, Peter Reiss, et al.
Nature Communications
|
April 23, 2015
Evidence for photogenerated intermediate hole polarons in ZnO
Hikmet Sezen, Honghui Shang, Fabian Bebensee, et al.
Nature Communications
|
July 1, 2015
Corrigendum: evidence for photogenerated intermediate hole polarons in ZnO
Hikmet Sezen, Honghui Shang, Fabian Bebensee, et al.
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Search research articles
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Showing results (51-60 of 64) with videos related to
Sort By:
Page
of 7
The Journal of Chemical Physics
|
March 23, 2021
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters
Esko Makkonen, Tuomas P Rossi, Ask Hjorth Larsen, et al.
The Journal of Chemical Physics
|
June 20, 2023
Updates to the DScribe library: New descriptors and derivatives
Jarno Laakso, Lauri Himanen, Henrietta Homm, et al.
ACS Nano
|
May 24, 2021
Electronic Characterization of a Charge-Transfer Complex Monolayer on Graphene
Avijit Kumar, Kaustuv Banerjee, Mikko M Ervasti, et al.
Physical Review Letters
|
May 1, 2012
First-principles optical spectra for F centers in MgO
Patrick Rinke, André Schleife, Emmanouil Kioupakis, et al.
Chemistry of Materials : a Publication of the American Chemical Society
|
August 1, 2022
Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and <i>GW</i>
Dorothea Golze, Markus Hirvensalo, Patricia Hernández-León, et al.
Journal of Chemical Theory and Computation
|
January 6, 2016
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
Joseph W Knight, Xiaopeng Wang, Lukas Gallandi, et al.
Chemsuschem
|
November 25, 2024
Enhancing Lignin-Carbohydrate Complexes Production and Properties With Machine Learning
Daryna Diment, Joakim Löfgren, Marie Alopaeus, et al.
The Journal of Physical Chemistry Letters
|
July 3, 2018
Activation Energy of Organic Cation Rotation in CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> and CD<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects
Jingrui Li, Mathilde Bouchard, Peter Reiss, et al.
Nature Communications
|
April 23, 2015
Evidence for photogenerated intermediate hole polarons in ZnO
Hikmet Sezen, Honghui Shang, Fabian Bebensee, et al.
Nature Communications
|
July 1, 2015
Corrigendum: evidence for photogenerated intermediate hole polarons in ZnO
Hikmet Sezen, Honghui Shang, Fabian Bebensee, et al.
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of 7