332 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- École Normale Supérieure Paris-SaclayFR60 papers
- École Normale Supérieure - PSLFR47 papers
- Centre National de la Recherche ScientifiqueFR38 papers
- Université Paris-SaclayFR31 papers
- CentraleSupélecFR9 papers
- Laboratoire Méthodes FormellesFR8 papers
- Centre BorelliFR7 papers
- Institut national de recherche en sciences et technologies du numériqueFR5 papers
- Laboratoire de Mécanique Paris-SaclayFR5 papers
- Laboratoire Interdisciplinaire des Sciences du NumériqueFR5 papers
- University of CambridgeGB5 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR4 papers
3 papers · 1 filter
Efficient Quantum Simulation of Non-Adiabatic Molecular Dynamics with Precise Electronic Structure
Tianyi Li, Yumeng Zeng, Qiming Ding +6
In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requ…
Challenges in Large Scale Quantum Mechanical Calculations
Laura E. Ratcliff, Stephan Mohr, Georg Huhs +3
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made…
A central partition of molecular conformational space. II. Embedding 3D structures
Jacques Gabarro-Arpa
A combinatorial model of molecular conformational space that was previously developped (J. Gabarro-Arpa, Comp. Biol. and Chem. 27, (2003) 153-159), had the drawback that structures…