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Journal of Chemical Theory and Computation|February 25, 2021
ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase SystemsMomir Mališ, Sandra LuberThe Journal of Chemical Physics|April 23, 2022
Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materialsChandan Kumar, Sandra LuberThe Journal of Physical Chemistry. A|July 3, 2009
Calculated Raman optical activity spectra of 1,6-anhydro-beta-D-glucopyranoseSandra Luber, Markus ReiherThe Journal of Physical Chemistry. B|December 18, 2009
Theoretical Raman optical activity study of the beta domain of rat metallothioneinSandra Luber, Markus ReiherJournal of Chemical Theory and Computation|July 1, 2020
Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase SystemsMomir Mališ, Sandra LuberThe 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 environmentLukas Schreder, Sandra LuberJournal 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 FunctionalsMomir Mališ, Sandra LuberChimia|June 1, 2026
Physics-Informed and Equivariant Machine Learning for Molecular Dipole Moment PredictionKe Chen, Sandra LuberFrontiers in Chemistry|May 4, 2018
Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future ChallengesMauro Schilling, Sandra LuberThe 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 theoryLukas Schreder, Sandra LuberPageof 13