Omar Valsson

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michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
Pratyush TiwaryAssistant Professor, University of Maryland, College ParkVerified email at umd.edu
James McCartyAssistant Professor of Computational Biochemistry at Western Washington UniversityVerified email at wwu.edu
Pablo PiaggiPostdoctoral research associate, Princeton UniversityVerified email at princeton.edu
ivano tavernelliIBM Research - Zurich (ita'at'zurich.ibm.com)Verified email at zurich.ibm.com
Pablo CampomanesResearch Scientist, University of FribourgVerified email at unifr.ch
Ursula RothlisbergerProfessor of Computational Chemistry and BiochemistryVerified email at epfl.ch
Csaba DadayMax Planck Institute for Biophysical ChemistryVerified email at gwdg.de
Carolin KönigLeibniz Universität HannoverVerified email at pci.uni-hannover.de
Celestino AngeliAssociate Professor, University of FerraraVerified email at unife.it
Yong WangUniversity of CopenhagenVerified email at bio.ku.dk
Kresten Lindorff-LarsenLinderstrøm-Lang Centre for Protein Science, Department of Biology, University of CopenhagenVerified email at bio.ku.dk
GiovanniMaria PicciniPacific Northwest National Laboratory (PNNL) - Università della Svizzera italiana (USI)Verified email at phys.chem.ethz.ch
Jakub RydzewskiInstitute of Physics, Nicolaus Copernicus UniversityVerified email at fizyka.umk.pl
Benedetta MennucciDepartment of Chemistry, University of PisaVerified email at dcci.unipi.it
Mark CasidaDépartement de Chimie Moléculaire (DCM), Université Grenoble Alpes (UGA)Verified email at univ-grenoble-alpes.fr
Michele InvernizziPhysics PhD Student. ETH, Zurich - USI, LuganoVerified email at phys.chem.ethz.ch
Vidar GudmundssonScience Institute, University of IcelandVerified email at hi.is
Chi-Shung TangNational United UniversityVerified email at nuu.edu.tw
Ferruccio PalazzesiPrincipal Scientist, EvotecVerified email at evotec.com

Omar Valsson

Max Planck Institute for Polymer Research

Verified email at mpip-mainz.mpg.de - Homepage

molecular simulations rare events kinetics enhanced sampling excited states


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Enhancing important fluctuations: Rare events and metadynamics from a conceptual viewpoint O Valsson, P Tiwary, M Parrinello Annual review of physical chemistry 67, 159-184, 2016	309	2016
Variational approach to enhanced sampling and free energy calculations O Valsson, M Parrinello Physical review letters 113 (9), 090601, 2014	163	2014
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	134	2010
Promoting transparency and reproducibility in enhanced molecular simulations M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ... Nature methods 16 (8), 670-673, 2019	122	2019
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	119	2011
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	84	2013
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	61	2013
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	50	2012
Enhancing entropy and enthalpy fluctuations to drive crystallization in atomistic simulations PM Piaggi, O Valsson, M Parrinello Physical review letters 119 (1), 015701, 2017	47	2017
Well-tempered variational approach to enhanced sampling O Valsson, M Parrinello Journal of chemical theory and computation 11 (5), 1996-2002, 2015	41	2015
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	39	2016
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), 072309, 2018	31	2018
Variationally optimized free-energy flooding for rate calculation J McCarty, O Valsson, P Tiwary, M Parrinello Physical review letters 115 (7), 070601, 2015	30	2015
Variational Flooding Study of a S_N2 Reaction GM Piccini, JJ McCarty, O Valsson, M Parrinello The journal of physical chemistry letters 8 (3), 580-583, 2017	26	2017
Gas-Phase Retinal Spectroscopy: Temperature Effects Are But a Mirage O Valsson, C Filippi The Journal of Physical Chemistry Letters 3 (7), 908-912, 2012	22	2012
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	21	2016
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	19	2017
Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory O Valsson, C Filippi, ME Casida The Journal of chemical physics 142 (14), 04B605_1, 2015	19	2015
A variational approach to nucleation simulation PM Piaggi, O Valsson, M Parrinello Faraday discussions 195, 557-568, 2017	16	2017
Bespoke bias for obtaining free energy differences within variationally enhanced sampling J McCarty, O Valsson, M Parrinello Journal of chemical theory and computation 12 (5), 2162-2169, 2016	16	2016

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