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Journal of Chemical Theory and Computation|November 18, 2015
On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption ModelingPaulo Cabral do Couto, Daniel Hollas, Petr SlavíčekProceedings of the National Academy of Sciences of the United States of America|August 6, 2025
How a toxic pollutant avoids photodegradation: Relaxation pathways of UV-excited 2,4-dinitrophenol in aqueous solutionHallam J M Greene, Deborin Ghosh, Igor V Sazanovich, et al.Inorganic Chemistry|January 7, 2012
Influence of halogen atoms on a homologous series of bis-cyclometalated iridium(III) complexesEtienne Baranoff, Basile F E Curchod, Filippo Monti, et al.Journal of Chemical Theory and Computation|March 28, 2020
Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic ChemistryRaimon Fabregat, Alberto Fabrizio, Benjamin Meyer, et al.Angewandte Chemie (International Ed. in English)|September 5, 2017
Spin Changes Accompany Ultrafast Structural Interconversion in the Ground State of a Cobalt Nitrosyl ComplexHugo J B Marroux, Basile F E Curchod, Charly A Faradji, et al.Nature Chemistry|February 22, 2014
Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizersSimon Mathew, Aswani Yella, Peng Gao, et al.Physical Chemistry Chemical Physics : PCCP|March 15, 2019
Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTBThierry Tran, Antonio Prlj, Kun-Han Lin, et al.Journal of the American Chemical Society|October 18, 2019
Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N-Heterocyclic OlefinsLéonard Y M Eymann, Paul Varava, Andrei M Shved, et al.Angewandte Chemie (International Ed. in English)|March 28, 2022
Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization PathwaysAndrew T Turley, Promeet K Saha, Andrew Danos, et al.Journal of Chemical Theory and Computation|December 6, 2017
Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction MethodDaniel Hollas, Lukáš Šištík, Edward G Hohenstein, et al.Pageof 12