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The 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 ReiherJournal of Chemical Theory and Computation|January 4, 2024
A Local Diabatisation Method for Two-State Adiabatic Conical IntersectionsEva Vandaele, Momir Mališ, Sandra LuberPhysical Chemistry Chemical Physics : PCCP|May 22, 2023
The position operator problem in periodic calculations with an emphasis on theoretical spectroscopyEdward Ditler, Johann Mattiat, Sandra LuberDalton Transactions (Cambridge, England : 2003)|May 22, 2018
Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalystsMauro Schilling, Michael Böhler, Sandra LuberJournal of Chemical Theory and Computation|March 26, 2020
Zooming in on the O-O Bond Formation-An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling TechniquesMauro Schilling, Richard A Cunha, Sandra LuberPageof 253