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The Journal of Chemical Physics
|
October 10, 2024
Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment
Lukas Schreder, Sandra Luber
Journal of Chemical Theory and Computation
|
March 2, 2026
Origin of the Singlet Excited Electronic Energy Shifts in ΔSCF with Fractional Occupation Numbers and Hybrid Density Functionals
Momir Mališ, Sandra Luber
Chimia
|
June 1, 2026
Physics-Informed and Equivariant Machine Learning for Molecular Dipole Moment Prediction
Ke Chen, Sandra Luber
Frontiers in Chemistry
|
May 4, 2018
Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges
Mauro Schilling, Sandra Luber
The Journal of Chemical Physics
|
October 9, 2021
Local approaches for electric dipole moments in periodic systems and their application to real-time time-dependent density functional theory
Lukas Schreder, Sandra Luber
Journal of Computational Chemistry
|
April 15, 2020
Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formation
Ruocheng Han, Sandra Luber
Journal of Chemical Theory and Computation
|
August 30, 2022
Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory
Johann Mattiat, Sandra Luber
Physical Chemistry Chemical Physics : PCCP
|
July 30, 2024
Water-air interface revisited by means of path-integral <i>ab initio</i> molecular dynamics
Fabrizio Creazzo, Sandra Luber
Journal of Chemical Information and Modeling
|
November 29, 2022
DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space
Rangsiman Ketkaew, Sandra Luber
Journal of Chemical Theory and Computation
|
September 6, 2024
Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials
Ziwei Chai, Sandra Luber
Page
of 11
Search research articles
Search
Showing results (21-30 of 103) with videos related to
Sort By:
Page
of 11
The Journal of Chemical Physics
|
October 10, 2024
Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment
Lukas Schreder, Sandra Luber
Journal of Chemical Theory and Computation
|
March 2, 2026
Origin of the Singlet Excited Electronic Energy Shifts in ΔSCF with Fractional Occupation Numbers and Hybrid Density Functionals
Momir Mališ, Sandra Luber
Chimia
|
June 1, 2026
Physics-Informed and Equivariant Machine Learning for Molecular Dipole Moment Prediction
Ke Chen, Sandra Luber
Frontiers in Chemistry
|
May 4, 2018
Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges
Mauro Schilling, Sandra Luber
The Journal of Chemical Physics
|
October 9, 2021
Local approaches for electric dipole moments in periodic systems and their application to real-time time-dependent density functional theory
Lukas Schreder, Sandra Luber
Journal of Computational Chemistry
|
April 15, 2020
Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formation
Ruocheng Han, Sandra Luber
Journal of Chemical Theory and Computation
|
August 30, 2022
Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory
Johann Mattiat, Sandra Luber
Physical Chemistry Chemical Physics : PCCP
|
July 30, 2024
Water-air interface revisited by means of path-integral <i>ab initio</i> molecular dynamics
Fabrizio Creazzo, Sandra Luber
Journal of Chemical Information and Modeling
|
November 29, 2022
DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space
Rangsiman Ketkaew, Sandra Luber
Journal of Chemical Theory and Computation
|
September 6, 2024
Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials
Ziwei Chai, Sandra Luber
Page
of 11