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Nature Communications
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January 7, 2023
Automatic purpose-driven basis set truncation for time-dependent Hartree-Fock and density-functional theory
Ruocheng Han, Johann Mattiat, Sandra Luber
Journal of Chemical Theory and Computation
|
April 12, 2024
The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols
Eva Vandaele, Momir Mališ, Sandra Luber
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
August 7, 2024
Machine Learning Interatomic Potentials for Heterogeneous Catalysis
Deqi Tang, Rangsiman Ketkaew, Sandra Luber
Journal of Chemical Theory and Computation
|
June 6, 2022
Spin-Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level
Momir Mališ, Eva Vandaele, Sandra Luber
Briefings in Functional Genomics
|
December 4, 2010
Deciphering the role of RNA-binding proteins in the post-transcriptional control of gene expression
Shivendra Kishore, Sandra Luber, Mihaela Zavolan
Iscience
|
March 24, 2025
DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe<sub>2</sub> surface
Fabrizio Creazzo, Kevin Sivula, Sandra Luber
The Journal of Physical Chemistry. B
|
January 29, 2008
Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra
Sandra Luber, Carmen Herrmann, Markus Reiher
The Journal of Chemical Physics
|
February 19, 2009
Intensity tracking for theoretical infrared spectroscopy of large molecules
Sandra Luber, Johannes Neugebauer, Markus Reiher
Physical Chemistry Chemical Physics : PCCP
|
February 18, 2022
The photodissociation of solvated cyclopropanone and its hydrate explored <i>via</i> non-adiabatic molecular dynamics using ΔSCF
Eva Vandaele, Momir Mališ, Sandra Luber
The Journal of Chemical Physics
|
April 9, 2022
The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase
Eva Vandaele, Momir Mališ, Sandra Luber
Page
of 11
Search research articles
Search
Showing results (41-50 of 103) with videos related to
Sort By:
Page
of 11
Nature Communications
|
January 7, 2023
Automatic purpose-driven basis set truncation for time-dependent Hartree-Fock and density-functional theory
Ruocheng Han, Johann Mattiat, Sandra Luber
Journal of Chemical Theory and Computation
|
April 12, 2024
The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols
Eva Vandaele, Momir Mališ, Sandra Luber
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
August 7, 2024
Machine Learning Interatomic Potentials for Heterogeneous Catalysis
Deqi Tang, Rangsiman Ketkaew, Sandra Luber
Journal of Chemical Theory and Computation
|
June 6, 2022
Spin-Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level
Momir Mališ, Eva Vandaele, Sandra Luber
Briefings in Functional Genomics
|
December 4, 2010
Deciphering the role of RNA-binding proteins in the post-transcriptional control of gene expression
Shivendra Kishore, Sandra Luber, Mihaela Zavolan
Iscience
|
March 24, 2025
DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe<sub>2</sub> surface
Fabrizio Creazzo, Kevin Sivula, Sandra Luber
The Journal of Physical Chemistry. B
|
January 29, 2008
Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra
Sandra Luber, Carmen Herrmann, Markus Reiher
The Journal of Chemical Physics
|
February 19, 2009
Intensity tracking for theoretical infrared spectroscopy of large molecules
Sandra Luber, Johannes Neugebauer, Markus Reiher
Physical Chemistry Chemical Physics : PCCP
|
February 18, 2022
The photodissociation of solvated cyclopropanone and its hydrate explored <i>via</i> non-adiabatic molecular dynamics using ΔSCF
Eva Vandaele, Momir Mališ, Sandra Luber
The Journal of Chemical Physics
|
April 9, 2022
The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase
Eva Vandaele, Momir Mališ, Sandra Luber
Page
of 11