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The 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 Luber
Spectrochimica 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 Luber
The Journal of Physical Chemistry Letters|February 16, 2022
Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy SpaceRangsiman Ketkaew, Fabrizio Creazzo, Sandra Luber
The Journal of Chemical Physics|February 2, 2010
Enhancement and de-enhancement effects in vibrational resonance Raman optical activitySandra Luber, Johannes Neugebauer, Markus Reiher
Journal of Chemical Theory and Computation|January 4, 2024
A Local Diabatisation Method for Two-State Adiabatic Conical IntersectionsEva Vandaele, Momir Mališ, Sandra Luber
Physical Chemistry Chemical Physics : PCCP|May 22, 2023
The position operator problem in periodic calculations with an emphasis on theoretical spectroscopyEdward Ditler, Johann Mattiat, Sandra Luber
Dalton 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 Luber
The Journal of Physical Chemistry. B|December 16, 2016
CMIRS Solvation Model for Methanol: Parametrization, Testing, and Comparison with SMD, SM8, and COSMO-RSNatalia M Silva, Peter Deglmann, Josefredo R Pliego
Inorganic Chemistry|August 24, 2007
Investigations on a novel silyl transfer reaction in heterodimetallic chemistryAbdelatif Messaoudi, Peter Deglmann, Pierre Braunstein, et al.
Journal 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 Luber
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