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Chemical Science|December 6, 2019
Taming conformational heterogeneity in and with vibrational circular dichroism spectroscopyMark A J Koenis, Yiyin Xia, Sérgio R Domingos, et al.Journal of Chemical Theory and Computation|August 14, 2020
Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis FunctionsMatteo De Santis, Leonardo Belpassi, Christoph R Jacob, et al.Journal of the American Chemical Society|December 24, 2019
Self-Assembly of Supramolecular Polymers of N-Centered Triarylamine Trisamides in the Light of Circular Dichroism: Reaching Consensus between Electrons and NucleiMark A J Koenis, Artem Osypenko, Gad Fuks, et al.The Journal of Physical Chemistry. A|October 9, 2015
Water Adsorption on Free Cobalt Cluster CationsDenis M Kiawi, Joost M Bakker, Jos Oomens, et al.Chemical Science|June 14, 2021
Vibrational circular dichroism spectroscopy for probing the expression of chirality in mechanically planar chiral rotaxanesMark A J Koenis, C S Chibueze, M A Jinks, et al.Journal of Computational Chemistry|May 5, 2011
PyADF--a scripting framework for multiscale quantum chemistryChristoph R Jacob, S Maya Beyhan, Rosa E Bulo, et al.Journal of Chemical Theory and Computation|August 9, 2021
Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing ArchitecturesJohann V Pototschnig, Anastasios Papadopoulos, Dmitry I Lyakh, et al.The Journal of Physical Chemistry Letters|June 9, 2016
Water Dissociation upon Adsorption onto Free Iron Clusters Is Size DependentDenis M Kiawi, Valeriy Chernyy, Jos Oomens, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 16, 2017
Regional Susceptibility in VCD Spectra to Dynamic Molecular Motions: The Case of a Benzyl α-HydroxysilaneYiyin Xia, Mark A J Koenis, Juan F Collados, et al.The Journal of Chemical Physics|June 4, 2020
The DIRAC code for relativistic molecular calculationsTrond Saue, Radovan Bast, André Severo Pereira Gomes, et al.Pageof 16