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Publication List

  • Omar Valsson as part of the PLUMED consortium
    Promoting Transparency and Reproducibility in Enhanced Molecular Simulations
    Nature Methods 16, 670 (2019)
    DOI: 10.1038/s41592-019-0506-8

  • J. Rydzewski and O. Valsson
    Finding Multiple Reaction Pathways of Ligand Unbinding
    J. Chem. Phys. 150, 221101 (2019)
    DOI: 10.1063/1.5108638
    arXiv: 1808.08089

  • O. Valsson and M. Parrinello
    Variationally Enhanced Sampling
    Handbook of Materials Modeling, Methods: Theory and Modeling (Vol. I)
    Second Edition (2018) (Editors: W. Andreoni and S. Yip)
    DOI: 10.1007/978-3-319-42913-7_50-1

  • Y. Wong, O. Valsson, P. Tiwary, M. Parrinello, and K. Lindroff-Larsen
    Frequency Adaptive Metadynamics for the Calculation of Rare-Event Kinetics
    J. Chem. Phys. 149, 072309 (2018)
    Special Topic on Enhanced sampling for Molecular Systems
    DOI: 10.1063/1.5024679
    arXiv: 1802.04182

  • C. Perego, O. Valsson, and M. Parrinello
    Chemical Potential Calculations in Non-Homogeneous Liquids
    J. Chem. Phys. 149, 072305 (2018)
    Special Topic on Enhanced sampling for Molecular Systems
    DOI: 10.1063/1.5024631
    arXiv: 1804.03477

  • F. Palazzesi, O. Valsson, and M. Parrinello
    Conformational Entropy as Collective Variable for Proteins
    J. Phys. Chem. Lett. 8, 4752-4756 (2017)
    DOI: 10.1021/acs.jpclett.7b01770
    arXiv: 1704.03344

  • P. M. Piaggi, O. Valsson, and M. Parrinello
    Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations
    Phys. Rev. Lett. 119, 015701 (2017)
    DOI: 10.1103/PhysRevLett.119.015701
    arXiv: 1612.03235

  • M. Invernizzi, O. Valsson, and M. Parrinello
    Coarse Graining from Variationally Enhanced Sampling Applied to the Ginzburg–Landau Model
    Proc. Natl. Acad. Sci. USA 114, 3370-3374 (2017)
    DOI: 10.1073/pnas.1618455114

  • G. Piccini, J. McCarty, O. Valsson, and M. Parrinello
    Variational Flooding Study of a SN2 Reaction
    J. Phys. Chem. Lett. 8, 580–583 (2017)
    DOI: 10.1021/acs.jpclett.6b02852

  • R. Guareschi, O. Valsson, C. Curutchet, B. Mennucci, and C. Filippi
    Electrostatic versus Resonance Interactions in Photoreceptor Proteins: the Case of Rhodopsin
    J. Phys. Chem. Lett. 7, 4547–4553 (2016)
    DOI: 10.1021/acs.jpclett.6b02043

  • P. Shaffer, O. Valsson, and M. Parrinello
    Hierarchical Protein Free Energy Landscapes from Variationally Enhanced Sampling
    J. Chem. Theory Comput. 12, 5751–5757 (2016)
    DOI: 10.1021/acs.jctc.6b00786

  • P. M. Piaggi, O. Valsson, and M. Parrinello
    A Variational Approach to Nucleation Simulation
    Farad. Discuss. 195, 557-568 (2016)
    DOI: 10.1039/C6FD00127K

  • J. McCarty, O. Valsson, and M. Parrinello
    Bespoke Bias for Obtaining Free Energy Differences within Variationally Enhanced Sampling
    J. Chem. Theory Comput. 12, 2162-2169 (2016)
    DOI: 10.1021/acs.jctc.6b00125

  • O. Valsson, P. Tiwary, and M. Parrinello
    Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint
    Annu. Rev. Phys. Chem. 67, 159-184 (2016)
    DOI: 10.1146/annurev-physchem-040215-112229

  • P. Shaffer, O. Valsson and M. Parrinello
    Enhanced, Targeted Sampling of High-Dimensional Free-Energy Landscapes using Variationally Enhanced Sampling, with an Application to Chignolin
    Proc. Natl. Acad. Sci. USA 113, 1150-1155 (2016)
    DOI: 10.1073/pnas.1519712113

  • J. McCarty, O. Valsson, P. Tiwary, and M. Parrinello
    Variationally Optimized Free-Energy Flooding for Rate Calculation
    Phys. Rev. Lett. 115, 070601 (2015)
    DOI: 10.1103/PhysRevLett.115.070601 arXiv: 1506.02545

  • O. Valsson and M. Parrinello
    Well-Tempered Variational Approach to Enhanced Sampling
    J. Chem. Theory Comput. 11, 1996-2002 (2015)
    DOI: 10.1021/acs.jctc.5b00076

  • O. Valsson, C. Filippi, and M. E. Casida
    Regarding the Use and Misuse of Retinal Protonated Schiff Base Photochemistry as a Test Case for Time-Dependent Density-Functional Theory
    J. Chem. Phys. 142, 144104 (2015)
    DOI: 10.1063/1.4916354

  • O. Valsson and M. Parrinello
    Variational Approach to Enhanced Sampling and Free Energy Calculations
    Phys. Rev. Lett. 113, 090601 (2014)
    DOI: 10.1103/PhysRevLett.113.090601
    arXiv: 1407.0477

  • O. Valsson and M. Parrinello
    Thermodynamical Description of a Quasi-First-Order Phase Transition from the Well-Tempered Ensemble
    J. Chem. Theory Comput. 9, 5267-5276 (2013)
    DOI: 10.1021/ct400859f

  • C. Daday, C. König, O. Valsson, J. Neugebauer, and C. Filippi
    State-Specific Embedding Potentials for Excitation-Energy Calculations
    J. Chem. Theory Comput. 9, 2355-2367 (2013)
    DOI: 10.1021/ct400086a

  • O. Valsson, P. Campomanes, I. Tavernelli, U. Röthlisberger, and C. Filippi
    Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls
    J. Chem. Theory Comput. 9, 2441-2454 (2013)
    DOI: 10.1021/ct3010408

  • O. Valsson, C. Angeli, and C. Filippi
    Excitation Energies of Retinal Chromophores: Critical Role of the Structural Model
    Phys. Chem. Chem. Phys. 14, 11015-11020 (2012)
    DOI: 10.1039/C2CP41387F

  • O. Valsson and C. Filippi
    Gas-Phase Retinal Spectroscopy: Temperature Effects Are But a Mirage
    J. Phys. Chem. Lett. 3, 908-912 (2012)
    DOI: 10.1021/jz300183g

  • R. Send, O. Valsson, and C. Filippi
    Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods
    J. Chem. Theory Comput. 7, 444-455 (2011)
    DOI: 10.1021/ct1006295

  • O. Valsson and C. Filippi
    Photoisomerization of Model Retinal Chromophores: Insight From Quantum Monte Carlo and Multiconfigurational Perturbation Theory
    J. Chem. Theory Comput. 6, 1275-1292 (2010)
    DOI: 10.1021/ct900692y

  • O. Valsson, CS. Tang, and V. Gudmundsson
    Coherent Switching by Detuning a Side-Coupled Quantum-Dot System
    Phys. Rev. B 78, 165318 (2008)
    DOI: 10.1103/PhysRevB.78.165318