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The 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 LuberThe Journal of Chemical Physics|March 16, 2021
Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approachEdward Ditler, Chandan Kumar, Sandra LuberSpectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|May 10, 2023
Vibrational circular dichroism spectra of natural products by means of the nuclear velocity perturbation theoryEdward Ditler, Chandan Kumar, Sandra LuberThe Journal of Physical Chemistry Letters|February 16, 2022
Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy SpaceRangsiman Ketkaew, Fabrizio Creazzo, Sandra LuberThe Journal of Chemical Physics|February 2, 2010
Enhancement and de-enhancement effects in vibrational resonance Raman optical activitySandra Luber, Johannes Neugebauer, Markus ReiherPageof 11