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Chemistry (Weinheim an Der Bergstrasse, Germany)|February 13, 2013
Are β-H eliminations or alkene insertions feasible elementary steps in catalytic cycles involving gold(I) alkyl species or gold(I) hydrides?Günter Klatt, Rong Xu, Markus Pernpointner, et al.The Journal of Physical Chemistry. A|July 11, 2020
Systematic Computational Design and Optimization of Light Absorbing DyesJelena Belić, Bas van Beek, Jan Paul Menzel, et al.The Journal of Chemical Physics|July 26, 2013
Reliable modeling of the electronic spectra of realistic uranium complexesPaweł Tecmer, Niranjan Govind, Karol Kowalski, et al.Angewandte Chemie (International Ed. in English)|November 17, 2025
Absolute Configuration Determination with Electronically Enhanced Vibrational Circular DichroismMariia Sapova, Chandan Kumar, Sahar Ashtari-Jafari, et al.Journal of Chemical Theory and Computation|January 14, 2022
Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum EigensolverSaad Yalouz, Emiel Koridon, Bruno Senjean, et al.Journal of Chemical Theory and Computation|November 18, 2015
Frozen-Density Embedding Potentials and Chiroptical PropertiesT Daniel Crawford, Ashutosh Kumar, Kevin P Hannon, et al.The Journal of Physical Chemistry. A|November 6, 2009
Benchmarking electronic structure calculations on the bare UO2(2+) ion: how different are single and multireference electron correlation methods?Florent Réal, André Severo Pereira Gomes, Lucas Visscher, et al.Journal of Chemical Theory and Computation|October 9, 2024
DMRG-Tailored Coupled Cluster Method in the 4c-Relativistic Domain: General Implementation and Application to the NUHFI and NUF3 MoleculesJakub Višňák, Jan Brandejs, Mihály Máté, et al.Physical Chemistry Chemical Physics : PCCP|October 1, 2021
Electronic spectra of ytterbium fluoride from relativistic electronic structure calculationsJohann V Pototschnig, Kenneth G Dyall, Lucas Visscher, et al.The Journal of Physical Chemistry. A|February 18, 2011
Computational study on the anomalous fluorescence behavior of isoflavonesS Maya Beyhan, Andreas W Götz, Freek Ariese, et al.Pageof 16