Feng Wang
Affiliation confirmed via AI analysis of OpenAlex, ORCID, and web sources.
Associate Professor
Also affiliated: Kunming University of Science and Technology (2013); Boston University (2008–2012); Shanghai University (2022); Jiangsu University (2025); Tufts University (2010); Beijing Institute of Technology (2008–2014); University of Minnesota (2015); Shenyang Institute of Automation (2017); University of California, Santa Barbara (2005); University of Pittsburgh (2001–2004); National University of Defense Technology (2009–2020); University of South Australia (2013); Northwestern Polytechnical University (2001–2020); University of Utah (2005–2018); Sheng Jing Hospital (1993); China Academy of Engineering Physics (2020–2024); University of Oxford (2018); Hubei University of Automotive Technology (2025); Anhui Xinhua University (2024); Chongqing Jiaotong University (2024–2025); China Southern Power Grid (China) (2025); University of Newcastle Australia (1992); Power Grid Corporation (India) (2025)
Faculty Researcher
Research Areas
Biomedical Subjects
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Biography and Research Information
OverviewAI-generated summary
Feng Wang's research focuses on the development and application of computational methods, particularly molecular dynamics simulations and quantum mechanical calculations, to study the behavior of molecules and materials. His work often involves investigating the properties of water and its interactions with various chemical species, including peptides and alcohols. Wang has explored the accuracy of different theoretical approaches, such as density functional theory (DFT) functionals and basis sets, for predicting molecular conformations and energies.
His federally funded projects include work on developing efficient and accurate force fields for computer-aided drug design, supported by a grant from the NIH/National Institute of General Medical Sciences ($294,607). Another NSF-funded project focuses on extending the time and length scales accessible to electronic structure methods through force matching ($440,500). Wang has published on topics ranging from the hydration free energies of small molecules to the structural evolution of nanocatalysts and the thermal expansion of graphene. His scholarship metrics include an h-index of 29, with 144 total publications and 3,367 total citations.
Metrics
- h-index: 30
- Publications: 148
- Citations: 3,476
Selected Publications
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Predicting Propertiesof Key Ingredients of BatterySolvents with Density Functional Theory and Adaptive Force Matching (2026)
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Predicting Properties of Cyclohexene with Electronic Structure Methods through Adaptive Force Matching (2026)
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Synthesis and Characterization of Copper Nanoparticles: A Laboratory Experiment for Undergraduate Physical Chemistry (2025)
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An Adaptive Force Matching Potential for Alanine Developed with Møller–Plesset Perturbation Theory and Smooth Fourier Transform Correction Map (2025)
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Exploring the promise and limitations of point-charge-free potentials for hydrocarbon modeling (2025)
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Synthesis of Amorphous and Various Phase-Pure Nanoparticles of Nickel Phosphide with Uniform Sizes via a Trioctylphosphine-Mediated Pathway (2024)
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Revealing Structural Evolution of Nickel Phosphide-Iron Oxide Core–Shell Nanocatalysts in Alkaline Medium for the Oxygen Evolution Reaction (2024)
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Simulation of Linear and Cyclic Alkanes with Second-Order Møller–Plesset Perturbation Theory through Adaptive Force Matching (2024)
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Water Potential from Adaptive Force Matching for Ice and Liquid with Revised Dispersion Predicts Supercooled Liquid Anomalies in Good Agreement with Two Independent Experimental Fits (2024)
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Simulating a flexible water model as rigid: Best practices and lessons learned (2023)
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Dipole Cooperativity and Polarization Frustration Determine the Secondary Structure Distribution of Short Alanine Peptides in Water (2023)
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Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force Matching (2022)
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Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One Amine (2021)
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A comparison of three DFT exchange–correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycine (2021)
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Real-Time Imaging of Laser-Induced Nanowelding of Silver Nanoparticles in Solution (2021)
Federal Grants 2 $735,107 total
Efficient and Accurate Force Fields for Computer-Aided Drug Design
Extending the Time and Length Scale of Electronic Structure Methods Through Force Matching
Collaboration Network
Top Collaborators
- A comparison of three DFT exchange–correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycine
- Development and Validation of a DFT-Based Force Field for a Hydrated Homoalanine Polypeptide
- Dipole Cooperativity and Polarization Frustration Determine the Secondary Structure Distribution of Short Alanine Peptides in Water
- Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force Matching
- Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matching
Showing 5 of 6 shared publications
- Revealing Structural Evolution of Nickel Phosphide-Iron Oxide Core–Shell Nanocatalysts in Alkaline Medium for the Oxygen Evolution Reaction
- Real-Time Imaging of Laser-Induced Nanowelding of Silver Nanoparticles in Solution
- Synthesis of Amorphous and Various Phase-Pure Nanoparticles of Nickel Phosphide with Uniform Sizes via a Trioctylphosphine-Mediated Pathway
- Synthesis and Characterization of Copper Nanoparticles: A Laboratory Experiment for Undergraduate Physical Chemistry
- Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One Amine
- Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force Matching
- Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matching
- Water Potential from Adaptive Force Matching for Ice and Liquid with Revised Dispersion Predicts Supercooled Liquid Anomalies in Good Agreement with Two Independent Experimental Fits
- Simulating a flexible water model as rigid: Best practices and lessons learned
- Revealing Structural Evolution of Nickel Phosphide-Iron Oxide Core–Shell Nanocatalysts in Alkaline Medium for the Oxygen Evolution Reaction
- Synthesis of Amorphous and Various Phase-Pure Nanoparticles of Nickel Phosphide with Uniform Sizes via a Trioctylphosphine-Mediated Pathway
- Revealing Structural Evolution of Nickel Phosphide-Iron Oxide Core–Shell Nanocatalysts in Alkaline Medium for the Oxygen Evolution Reaction
- Synthesis of Amorphous and Various Phase-Pure Nanoparticles of Nickel Phosphide with Uniform Sizes via a Trioctylphosphine-Mediated Pathway
- Revealing Structural Evolution of Nickel Phosphide-Iron Oxide Core–Shell Nanocatalysts in Alkaline Medium for the Oxygen Evolution Reaction
- Synthesis of Amorphous and Various Phase-Pure Nanoparticles of Nickel Phosphide with Uniform Sizes via a Trioctylphosphine-Mediated Pathway
- Synthesis of Amorphous and Various Phase-Pure Nanoparticles of Nickel Phosphide with Uniform Sizes via a Trioctylphosphine-Mediated Pathway
- Synthesis and Characterization of Copper Nanoparticles: A Laboratory Experiment for Undergraduate Physical Chemistry
- Development and Validation of a DFT-Based Force Field for a Hydrated Homoalanine Polypeptide
- Study of Thermal Expansion Coefficient of Graphene via Raman Micro‐Spectroscopy: Revisited
- Study of Thermal Expansion Coefficient of Graphene via Raman Micro‐Spectroscopy: Revisited
- Study of Thermal Expansion Coefficient of Graphene via Raman Micro‐Spectroscopy: Revisited
- Study of Thermal Expansion Coefficient of Graphene via Raman Micro‐Spectroscopy: Revisited
- Study of Thermal Expansion Coefficient of Graphene via Raman Micro‐Spectroscopy: Revisited
- Real-Time Imaging of Laser-Induced Nanowelding of Silver Nanoparticles in Solution
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