Vincent K. Shen

National Institute of Standards and Technology — United States

Engineering · Physical Sciences

28h-index3.1kcitations147works3.32yr avg
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Research Topics

Phase Equilibria and Thermodynamics(49), Material Dynamics and Properties(28), Theoretical and Computational Physics(13), Pickering emulsions and particle stabilization(13), Protein Structure and Dynamics(12)

Publications147 total

Best Practices for Developing Monte Carlo Methodologies in Molecular Simulations [Article v1.0]
Living Journal of Computational Molecular Science·2025Open Access
Colloidal Monolayers with Short-Range Attractions and Dipolar Repulsions
The Journal of Physical Chemistry B·2025
Encoding PGAA spectra as images for material classification with convolutional neural networks
Journal of Radioanalytical and Nuclear Chemistry·2025· 1 citedOpen Access
Comparing machine learning models to chemometric ones to detect food fraud: A case study in Slovenian fruits and vegetables
Food Chemistry·2025· 3 cited
Phase Equilibria of CO<sub>2</sub> and <i>n</i>-Alkanes in Bulk and Confined Space Using Parallelized Wang–Landau Transition-Matrix Monte Carlo Simulations
Energy & Fuels·2025
Colloidal Monolayers with Short-Range Attractions and Dipolar Repulsions
2025Open Access
Development of SAFT-Based Coarse-Grained Models of Carbon Dioxide and Nitrogen
The Journal of Physical Chemistry B·2025· 1 citedOpen Access
Colloidal Monolayers with Short-Range Attractions and Dipolar Repulsions
2025Open Access
Extracting Orientation and Distance-Dependent Interaction Potentials between Proteins in Solutions Using Small-Angle X-ray/Neutron Scattering
The Journal of Physical Chemistry Letters·2024· 1 cited
Elucidating Thermodynamically Driven Structure–Property Relations for Zeolite Adsorption Using Neural Networks
JACS Au·2024· 7 citedOpen Access
Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models
The Journal of Chemical Physics·2024· 9 citedOpen Access
Monte Carlo molecular simulations with FEASST version 0.25.1
The Journal of Chemical Physics·2024· 9 cited
Theory and Monte Carlo simulation of the ideal gas with shell particles in the canonical, isothermal–isobaric, grand canonical, and Gibbs ensembles
The Journal of Chemical Physics·2024· 1 cited
Flow Activation Energy of High-Concentration Monoclonal Antibody Solutions and Protein–Protein Interactions Influenced by NaCl and Sucrose
Molecular Pharmaceutics·2024· 8 cited
Flat-Histogram Monte Carlo Simulation of Water Adsorption in Metal–Organic Frameworks
The Journal of Physical Chemistry B·2024· 12 citedOpen Access
Programming Interfacial Porosity and Symmetry with Escherized Colloids
Journal of Chemical Theory and Computation·2024Open Access
Role of Domain–Domain Interactions on the Self-Association and Physical Stability of Monoclonal Antibodies: Effect of pH and Salt
The Journal of Physical Chemistry B·2023· 16 citedOpen Access
Classification and authentication of materials using prompt gamma ray activation analysis
Journal of Radioanalytical and Nuclear Chemistry·2023· 4 cited
Leveraging uncertainty estimates and derivative information in Gaussian process regression for efficient collection and use of molecular simulation data
The Journal of Chemical Physics·2023· 5 citedOpen Access
Efficiency Comparison of Single- and Multiple-Macrostate Grand Canonical Ensemble Transition-Matrix Monte Carlo Simulations
The Journal of Physical Chemistry B·2023· 8 cited
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Frequent Co-authors

Jeffrey R. Errington(14), Harold W. Hatch(10), Nathan A. Mahynski(9), Jeetain Mittal(7), Raymond D. Mountain(6), Thomas M. Truskett(5), Daniel W. Siderius(5), Jonathan Moore(5), Richard B. Ross(5), William P. Krekelberg(4), Sylvia Hu(3), David S. Shames(3), Christopher D. Lima(3), Pablo G. Debenedetti(3), Marco A. Blanco(3), Fiona Case(3), John K. Brennan(3), Anne M. Chaka(3), James D. Olson(3), Martin Schiller(3)