Suivre
Omar Valsson
Titre
Citée par
Citée par
Année
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16 (8), 670-673, 2019
8122019
Enhancing important fluctuations: Rare events and metadynamics from a conceptual viewpoint
O Valsson, P Tiwary, M Parrinello
Annual review of physical chemistry 67 (1), 159-184, 2016
6472016
Variational approach to enhanced sampling and free energy calculations
O Valsson, M Parrinello
Physical review letters 113 (9), 090601, 2014
2982014
Enhanced sampling methods for molecular dynamics simulations
J Hénin, T Lelièvre, MR Shirts, O Valsson, L Delemotte
arXiv preprint arXiv:2202.04164, 2022
2752022
Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods
R Send, O Valsson, C Filippi
Journal of Chemical Theory and Computation, 2011
1522011
Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory
O Valsson, C Filippi
Journal of Chemical Theory and Computation 6 (4), 1275-1292, 2010
1502010
Enhancing entropy and enthalpy fluctuations to drive crystallization in atomistic simulations
PM Piaggi, O Valsson, M Parrinello
Physical review letters 119 (1), 015701, 2017
1062017
Rhodopsin absorption from first principles: Bypassing common pitfalls
O Valsson, P Campomanes, I Tavernelli, U Rothlisberger, C Filippi
Journal of chemical theory and computation 9 (5), 2441-2454, 2013
1022013
State-specific embedding potentials for excitation-energy calculations
C Daday, C König, O Valsson, J Neugebauer, C Filippi
Journal of chemical theory and computation 9 (5), 2355-2367, 2013
922013
Frequency adaptive metadynamics for the calculation of rare-event kinetics
Y Wang, O Valsson, P Tiwary, M Parrinello, K Lindorff-Larsen
The Journal of chemical physics 149 (7), 2018
712018
Enhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolin
P Shaffer, O Valsson, M Parrinello
Proceedings of the National Academy of Sciences 113 (5), 1150-1155, 2016
632016
Excitation energies of retinal chromophores: critical role of the structural model
O Valsson, C Angeli, C Filippi
Physical chemistry chemical physics 14 (31), 11015-11020, 2012
542012
Well-tempered variational approach to enhanced sampling
O Valsson, M Parrinello
Journal of chemical theory and computation 11 (5), 1996-2002, 2015
522015
Variationally optimized free-energy flooding for rate calculation
J McCarty, O Valsson, P Tiwary, M Parrinello
Physical review letters 115 (7), 070601, 2015
482015
Variational Flooding Study of a SN2 Reaction
GM Piccini, JJ McCarty, O Valsson, M Parrinello
The journal of physical chemistry letters 8 (3), 580-583, 2017
372017
Finding multiple reaction pathways of ligand unbinding
J Rydzewski, O Valsson
The Journal of Chemical Physics 150 (22), 2019
352019
Electrostatic versus resonance interactions in photoreceptor proteins: The case of rhodopsin
R Guareschi, O Valsson, C Curutchet, B Mennucci, C Filippi
The journal of physical chemistry letters 7 (22), 4547-4553, 2016
342016
Coarse graining from variationally enhanced sampling applied to the Ginzburg–Landau model
M Invernizzi, O Valsson, M Parrinello
Proceedings of the National Academy of Sciences 114 (13), 3370-3374, 2017
332017
Multiscale reweighted stochastic embedding: Deep learning of collective variables for enhanced sampling
J Rydzewski, O Valsson
The Journal of Physical Chemistry A 125 (28), 6286-6302, 2021
292021
Shared metadata for data-centric materials science
LM Ghiringhelli, C Baldauf, T Bereau, S Brockhauser, C Carbogno, ...
Scientific Data 10 (1), 626, 2023
242023
Le système ne peut pas réaliser cette opération maintenant. Veuillez réessayer plus tard.
Articles 1–20