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The Journal of Chemical Physics|December 3, 2008
Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistryEnrico Tapavicza, Ivano Tavernelli, Ursula Rothlisberger, et al.Biochemistry|November 21, 2012
Enhanced sampling molecular dynamics identifies PrP(Sc) structures harboring a C-terminal β-corePascal Baillod, Julian Garrec, Maria-Carola Colombo, et al.The Journal of Physical Chemistry. B|September 11, 2014
Anandamide hydrolysis in FAAH reveals a dual strategy for efficient enzyme-assisted amide bond cleavage via nitrogen inversionGiulia Palermo, Pablo Campomanes, Andrea Cavalli, et al.Chimia|August 24, 2013
Local control theory using trajectory surface hopping and linear-response time-dependent density functional theoryBasile F E Curchod, Thomas J Penfold, Ursula Rothlisberger, et al.Journal of Computational Chemistry|February 11, 2022
A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr<sub>3</sub>Ariadni Boziki, Pablo Baudin, Elisa Liberatore, et al.The Journal of Physical Chemistry Letters|August 13, 2015
Cryogenic Spectroscopy and Quantum Molecular Dynamics Determine the Structure of Cyclic Intermediates Involved in Peptide Sequence ScramblingOleg Aseev, Marta A S Perez, Ursula Rothlisberger, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|June 4, 2015
Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-HydroxyacridineBasile F E Curchod, Thomas J Penfold, Ursula Rothlisberger, et al.The Journal of Chemical Physics|November 14, 2025
Machine learning-enhanced multiple time-step ab initio molecular dynamicsFrançois Mouvet, Nicholas J Browning, Pablo Baudin, et al.The Journal of Physical Chemistry. B|March 6, 2009
Hydrogen bonding described using dispersion-corrected density functional theoryJ Samuel Arey, Philippe C Aeberhard, I-Chun Lin, et al.Journal of Chemical Theory and Computation|December 5, 2015
Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations through Force MatchingPatrick Maurer, Alessandro Laio, Håkan W Hugosson, et al.Pageof 20