Showing results (1-10 of 110) with videos related to
Sort By:
Pageof 11
Journal of Chemical Theory and Computation|July 22, 2025
Bridging the Gap between Variational and Perturbational DFT-Based Methods for Calculating Excited StatesAndrey Sinyavskiy, Momir Mališ, Sandra LuberJournal of Chemical Theory and Computation|February 25, 2021
ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase SystemsMomir Mališ, Sandra LuberJournal of Chemical Theory and Computation|July 1, 2020
Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase SystemsMomir Mališ, 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 LuberJournal of Chemical Theory and Computation|April 12, 2024
The Role of Aqueous Solvation on the Intersystem Crossing of NitrophenolsEva Vandaele, Momir Mališ, Sandra LuberJournal of Chemical Theory and Computation|June 6, 2022
Spin-Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF LevelMomir Mališ, Eva Vandaele, Sandra LuberPhysical Chemistry Chemical Physics : PCCP|February 18, 2022
The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCFEva Vandaele, Momir Mališ, Sandra LuberThe Journal of Chemical Physics|April 9, 2022
The ΔSCF method for non-adiabatic dynamics of systems in the liquid phaseEva Vandaele, Momir Mališ, Sandra LuberJournal of Chemical Theory and Computation|January 4, 2024
A Local Diabatisation Method for Two-State Adiabatic Conical IntersectionsEva Vandaele, Momir Mališ, Sandra LuberThe Journal of Physical Chemistry. A|August 4, 2025
Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K's Multifaceted ApproachKota Hanasaki, Tjeerd Futaii de Jong, Konstantin Komarov, et al.Pageof 11