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Chemistry (Weinheim an Der Bergstrasse, Germany)|August 7, 2024
Machine Learning Interatomic Potentials for Heterogeneous CatalysisDeqi Tang, Rangsiman Ketkaew, 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 LuberBriefings in Functional Genomics|December 4, 2010
Deciphering the role of RNA-binding proteins in the post-transcriptional control of gene expressionShivendra Kishore, Sandra Luber, Mihaela ZavolanIscience|March 24, 2025
DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe2 surfaceFabrizio Creazzo, Kevin Sivula, Sandra LuberThe Journal of Physical Chemistry. B|January 29, 2008
Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectraSandra Luber, Carmen Herrmann, Markus ReiherThe Journal of Chemical Physics|February 19, 2009
Intensity tracking for theoretical infrared spectroscopy of large moleculesSandra Luber, Johannes Neugebauer, Markus ReiherPhysical 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 LuberThe Journal of Chemical Physics|September 8, 2014
Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxiraneSandra Luber, Marcella Iannuzzi, Jürg HutterJournal 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 LuberPageof 13