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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE ngine ): Automation and interoperability among computational chemistry programs2021 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor Barnes, +42 more
52citations -
CREST—A program for the exploration of low-energy molecular chemical space2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 2 patents
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, +7 more
573citations -
Critical Remarks on "Joint Definability, Context–Instantiated Geometry, and the Inapplicability of Fine's Theorem" (Sanctuary, Quantum Rep. 2026, 8, 96)0citations
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Application of the Time-Domain Multichromophoric Fluorescence Resonant Energy Transfer Method in the NISE Programme2024 Journal of Chemical Theory and Computation article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Vesna Erić, Hoàng Long Nguyễn, Kim E. van Adrichem, Gijsbert A. H. ten Hoven, Marìck Manrho, Jasper Knoester, +1 more
6citations -
Supporting data for the article "Charge-Induced Artifacts in Nonlocal Spin-Transport Measurements: How to Prevent Spurious Voltage Signals"2022 Zenodo (CERN European Organization for Nuclear Research) dataset Physics and Astronomy Quantum and electron transport phenomena Open access
Frank Volmer, Timo Bißwanger, Anne Schmidt, Christoph Stampfer, Bernd Beschoten
0citations -
MiMiC: A high-performance framework for multiscale molecular dynamics simulations2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė, Sophia K. Johnson, David Carrasco‐Busturia, Bharath Raghavan, +10 more
12citations -
MiMiC: Multiscale Modeling in Computational Chemistry2020 Frontiers in Molecular Biosciences article Physics and Astronomy Advanced Chemical Physics Studies Open access
Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, +1 more
10citations