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Benchmarking quantum chemical methods for accurate gas-phase structure predictions of carbonyl compounds: the case of ethyl butyrate2023 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Lilian W. Sutikdja, Ha Vinh Lam Nguyen, Dragan Jelisavac, Wolfgang Stahl, Halima Mouhib
8citations -
Geometrical benchmarking and analysis of redox potentials of copper(I/ II ) guanidine‐quinoline complexes: Comparison of semi‐empirical tight‐binding and DFT methods and the challenge of describing the entatic state (part III )2022 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access
Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Gertig, Joshua Heck, Kai O. Leonhard, Sonja Herres‐Pawlis
13citations -
An efficient time-domain implementation of the multichromophoric Förster resonant energy transfer method2023 The Journal of Chemical Physics article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Hoàng Long Nguyễn, Thanh Nhut, Howe‐Siang Tan, Jasper Knoester, Thomas L. C. Jansen
15citations -
A hyper-reduction method using adaptivity to cut the assembly costs of reduced order models2021 Computer Methods in Applied Mechanics and Engineering article Physics and Astronomy Model Reduction and Neural Networks Open access
Jack Hale, Elisa Schenone, Davide Baroli, Lars Beex, Stéphane Bordas
13citations -
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 -
Computational techniques for the analysis of small signals in high-statistics neutrino oscillation experiments2020 Nuclear Instruments and Methods in Physics Research Section A Accelerators Spectrometers Detectors and Associated Equipment article Physics and Astronomy Neutrino Physics Research Open access
M. G. Aartsen, M. Ackermann, J. Adams, J. A. Aguilar, M. Ahlers, M. Ahrens, +92 more
6citations -
Linear scaling computation of forces for the domain-decomposition linear Poisson--Boltzmann method2022 RWTH Publications (RWTH Aachen) article Physics and Astronomy Advanced Chemical Physics Studies Open access
Abhinav Jha, Michele Nottoli, Aleksandr Mikhalev, Chaoyu Quan, Benjamin Stamm
2citations -
Development of a Model Order Reduced Arbitrary Lagrangian Eulerian ( MORALE ) Formulation for Structures Subjected to Dynamic Moving Loads2025 International Journal for Numerical Methods in Engineering article Physics and Astronomy Model Reduction and Neural Networks Open access
Atul Anantheswar, Jannick Kehls, Ines Wollny, Tim Brepols, Stefanie Reese, Michael Kaliske
0citations -
The std2 package: A computationally efficient program to calculate molecular response properties and excited states using simplified quantum chemistry methods2026 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Pierre Beaujean, Axel Liger, Arya Satisha, Marilù G. Maraldi, Christoph Bannwarth, Marc de Wergifosse
1citations -
Pattern detection in bipartite networks: A review of terminology, applications, and methods2024 PLOS complex systems. article Physics and Astronomy Complex Network Analysis Techniques Open access
Zachary P. Neal, Annabel Cadieux, Diego Garlaschelli, Nicholas J. Gotelli, Fabio Saracco, Tiziano Squartini, +4 more
15citations