See also Google Scholar

With University of North Texas Affiliation

  1. L. M. Ghiringhelli, C. Baldauf, …, O. Valsson, C. Wöll, and M. Scheffler (see full author list in paper)
    Shared Metadata for Data-Centric Materials Science
    Scientific Data 10, 626 (2023)
    DOI: 10.1038/s41597-023-02501-8
    arXiv: 2205.14774

  2. J. Rydzewski, M. Chen, and O. Valsson
    Manifold Learning in Atomistic Simulations: A Conceptual Review
    Mach. Learn.: Sci. Technol. 4, 031001 (2023)
    DOI: 10.1088/2632-2153/ace81a
    arXiv: 2205.14774

  3. A. Iscen, N. Forero-Martinez, O. Valsson, and K. Kremer
    Molecular Simulation Strategies for Understanding the Degradation Mechanisms of Acrylic Polymers
    Macromolecules 56, 3272-3285 (2023)
    DOI: 10.1021/acs.macromol.2c02442

  4. B. Pampel, S. Holbach, L. Hartung, and O. Valsson
    Sampling Rare Event Energy Landscapes via Birth-Death Augmented Dynamics
    Phys. Rev. E 107, 024141 (2023) – Editor’s Suggestion
    DOI: 10.1103/PhysRevE.107.024141
    arXiv: 2209.00607
    Dataset: DOI
    Simulation Code (v0.3.1): DOI
    Simulation Code on Github: bpampel/bdld
    Simulation Code - Documentation

  5. J. Hénin, T. Lelièvre, M. R. Shirts, O. Valsson, and L. Delemotte
    Enhanced Sampling Methods for Molecular Dynamics Simulations
    LiveCoMS. 4, 1583 (2022)
    DOI: 10.33011/livecoms.4.1.1583
    arXiv: 2205.14774
    Article Code Repository on Github: jhenin/Methods-for-enhanced-sampling-and-free-energy-calculations

  6. N. Petersen, M. Girard, A. Riedinger, and O. Valsson
    The Crucial Role of Solvation Forces in the Steric Stabilization of Nanoplatelets
    Nano Lett. 22, 9847-9853 (2022)
    DOI: 10.1021/acs.nanolett.2c02848
    ChemRxiv: 10.26434/chemrxiv-2022-mw1cs-v3
    Dataset: DOI

  7. J. Rydzewski, M. Chen, T. K. Ghosh, and O. Valsson
    Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations
    J. Chem. Theory Comput. 18, 7179-7192 (2022)
    DOI: 10.1021/acs.jctc.2c00873
    arXiv: 2207.14554

  8. B. Pampel and O. Valsson
    Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials
    J. Chem. Theory Comput. 18, 4127-4141 (2022)
    DOI: 10.1021/acs.jctc.2c00197
    arXiv: 2202.13459
    Dataset: DOI
    PLUMED-NEST: plumID:22.001

Prior to joining University of North Texas

  1. A. Iscen, N. Forero-Martinez, O. Valsson, and K. Kremer
    Acrylic Paints: An Atomistic View of Polymer Structure and Effects of Environmental Pollutants
    J. Phys. Chem. B, 125, 10854 (2021)
    DOI: 10.1021/acs.jpcb.1c05188

  2. J. Rydzewski and O. Valsson
    Multiscale Reweighted Stochastic Embedding: Deep Learning of Collective Variables for Enhanced Sampling
    J. Phys. Chem. A, 125, 6286 (2021)
    DOI: 10.1021/acs.jpca.1c02869
    arXiv: 2007.06377
    Dataset: DOI
    PLUMED-NEST: plumID:21.023

  3. C. Liu, J. G. Brandenburg, O.Valsson, K. Kremer, and T. Bereau
    Free-energy landscape of polymer-crystal polymorphism
    Soft Matter, 16, 9683 (2020)
    DOI: 10.1039/D0SM01342K
    arXiv: 2007.11867

  4. A. Halder, S. Kumar, O. Valsson, and G. Reddy
    Mg2+ Sensing by an RNA Fragment: Role of Mg2+ Coordinated Water Molecules
    J. Chem. Theory Comput. 16, 6702 (2020)
    DOI: 10.1021/acs.jctc.0c00589
    bioRxiv: 10.1101/2020.06.04.133371

  5. O. Valsson and M. Parrinello
    Variationally Enhanced Sampling
    Handbook of Materials Modeling - Methods: Theory and Modeling
    Second Edition (2020) (Editors: W. Andreoni and S. Yip)
    DOI: 10.1007/978-3-319-44677-6_50

  6. 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

  7. 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
    PLUMED-NEST: plumID:19.066

  8. 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

  9. 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

  10. 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

  11. 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
    Erratum: 10.1103/PhysRevLett.125.159902
    arXiv: 1612.03235

  12. 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

  13. 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

  14. 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

  15. 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

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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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