CHBC Faculty Publications

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Author: Wang, Feng

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TitlePublication NamePub. TypeYear
Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matchingJournal of Chemical PhysicsJournal Article2021Find It
Development and Validation of a DFT-Based Force Field for a Hydrated Homoalanine PolypeptideJournal of Physical Chemistry BJournal Article2021Find It
Study of Thermal Expansion Coefficient of Graphene via Raman Micro-Spectroscopy: RevisitedSmallJournal Article2021Find It
Altering the Solubility of the Antibiotic Candidate Nisin-A Computational StudyACS OmegaJournal Article2020Find It
Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experimentsJournal of Chemical PhysicsJournal Article2020Find It
Comparing Alchemical Free Energy Estimates to Experimental Values Based on the Ben-Naim Formula: How Much Agreement Can We Expect?Journal of Physical Chemistry BJournal Article2020Find It
A Metal-on-Metal Growth Approach to Metal-Metal Oxide Core- Shell Nanostructures with Plasmonic PropertiesJournal of Physical Chemistry CJournal Article2020Find It
Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxideJournal of Chemical PhysicsJournal Article2019Find It
On approximating a weak Markovian process as Markovian: Are we justified when discarding longtime correlationsJournal of Chemical PhysicsJournal Article2019Find It
From a Liquid to a Crystal without Going through a First-Order Phase Transition: Determining the Free Energy of Melting with Glassy IntermediatesJournal of Physical Chemistry BJournal Article2019Find It
Surface Penetration without Enrichment: Simulations Show Ion Surface Propensities Consistent with Both Elevated Surface Tension and Surface Sensitive SpectroscopyJournal of Physical Chemistry BJournal Article2019Find It
Self-Assembled Responsive Bilayered Vesicles with Adjustable Oxidative Stress for Enhanced Cancer Imaging and TherapyJournal of the American Chemical SocietyJournal Article2019Find It
Evaluating hydrophobic galactonoamidines as transition state analogs for enzymatic beta-galactoside hydrolysisBioorganic ChemistryJournal Article2018Find It
New insights into structure-activity relationship of ipomoeassin F from its bioisosteric 5-oxa/aza analoguesEuropean journal of Medicinal ChemistryJournal Article2018Find It
Molecular-scale processes affecting growth rates of ice at moderate supercoolingFrontiers of PhysicsJournal Article2018Find It
A molecular dynamics investigation of the surface tension of water nanodroplets and a new technique for local pressure determination through density correlationJournal of Chemical PhysicsJournal Article2018Find It
The strengths and limitations of effective centroid force models explored by studying isotopic effects in liquid waterJournal of Chemical PhysicsJournal Article2018Find It
Deviation of the surface tension of water suggests the possible emergence of a new form of liquid upon supercoolingAbstracts of Papers, 253rd ACS National Meeting and Exposition, San Francisco, CA, United States, April 2-6, 2017Abstract2017Find It
MP2 hydration free energies of 20 different salts show excellent agreement with experimentsAbstracts of Papers, 254th ACS National Meeting and Exposition, Washington, DC, United States, August 20-24, 2017Abstract2017Find It
Modeling hydration of simple ions on the MP2 potential energy surface with molecular mechanics force fields.Abstracts, 69th Southeastern Regional Meeting of the American Chemical Society, Charlotte, NC, United States, November 7-11Abstract2017Find It
Picomolar inhibition of beta-galactosidase (bovine liver) attributed to loop closureBioorganic and Medicinal ChemistryJournal Article2017Find It
Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forcesJournal of Chemical PhysicsJournal Article2017Find It
Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correctionJournal of Chemical PhysicsJournal Article2017Find It
Accurate Prediction of the Hydration Free Energies of 20 Salts through Adaptive Force Matching and the Proper Comparison with Experimental ReferencesJournal of Physical Chemistry BJournal Article2017Find It
Synthesis of Copper-Silica Core-Shell Nanostructures with Sharp and Stable Localized Surface Plasmon ResonanceJournal of Physical Chemistry CJournal Article2017Find It
Self-Assembly of Semiconducting-Plasmonic Gold Nanoparticles with Enhanced Optical Property for Photoacoustic Imaging and Photothermal TherapyTheranosticsJournal Article2017Find It
Molecular dynamics investigation of ice nucleation and growth in supercooled water in the presence of an electric fieldAbstracts of Papers, 251st ACS National Meeting and Exposition, San Diego, CA, United States, March 13-17, 2016Abstract2016Find It
MP2 hydration free energies of simple salts predicted through adaptive force matchingAbstracts of Papers, 252nd ACS National Meeting and Exposition, Philadelphia, PA, United States, August 21-25, 2016Abstract2016Find It
The effects of replacing the water model while decoupling water-water and water-solute interactions on computed properties of simple saltsJournal of Chemical PhysicsJournal Article2016Find It
The Effect of Core Correlation on the MP2 Hydration Free Energies of Li+, Na+, and K+Journal of Physical Chemistry BJournal Article2016Find It
Gold Nanoparticle Coated Carbon Nanotube Ring with Enhanced Raman Scattering and Photothermal Conversion Property for Theranostic ApplicationsJournal of the American Chemical SocietyJournal Article2016Find It
Possible Evidence for a New Form of Liquid Buried in the Surface Tension of Supercooled WaterScientific ReportsJournal Article2016Find It
Computational investigation of the surface tension of supercooled waterAbstracts of Papers, 249th ACS National Meeting and Exposition, Denver, CO, United States, March 22-26, 2015Abstract2015Find It
Mp2 solvation free energy of simple ions obtained through force matching to simple pairwise potentialsAbstracts, 67th Southeast/71st Southwest Joint Regional Meeting of the American Chemical Society, Memphis, TN, United States, November 4-7Abstract2015Find It
On the transferability of three water models developed by adaptive force matchingarXiv.org, e-Print Archive, PhysicsJournal Article2015Find It
Rapid determination of plasmonic nanoparticle agglomeration status in bloodBiomaterialsJournal Article2015Find It
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matchingJournal of Chemical PhysicsJournal Article2015Find It
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching (vol 143, 194505, 2015)Journal of Chemical PhysicsJournal Article2015Find It
The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interfaceJournal of Chemical PhysicsJournal Article2015Find It
Raman-Active Modes of Even-Numbered Cycloparaphenylenes: Comparisons between Experiments and Density Functional Theory (DFT) Calculations with Group Theory ArgumentsJournal of Physical Chemistry CJournal Article2015Find It
Continuous and Discontinuous Dynamic Crossover in Supercooled Water in Computer SimulationsJournal of Physical Chemistry LettersJournal Article2015Find It
On the Transferability of Three Water Models Developed by Adaptive Force MatchingAnnual Reports in Computational ChemistryBook, Section2014Find It
Raman spectroscopy of carbon nanohoopsCarbonJournal Article2014Find It
Graphene: A partially ordered non-periodic solidJournal of Chemical PhysicsJournal Article2014Find It
From Quantum Mechanics to Molecular Mechanics: A Tribute to Kenneth D. JordanJournal of Physical Chemistry AJournal Article2014Find It
Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Water InteractionsJournal of Physical Chemistry BJournal Article2014Find It
Mask-Assisted Seeded Growth of Segmented Metallic HeteronanostructuresJournal of Physical Chemistry CJournal Article2014Find It
Predicting phase transitions in water at coupled cluster quality with simple energy expressionsAbstracts of Papers, 245th ACS National Meeting and Exposition, New Orleans, LA, United States, April 7-11, 2013Abstract2013Find It
Guiding the development of anion exchange membrane fuel cells with molecular dynamics simulationsAbstracts of Papers, 246th ACS National Meeting and Exposition, Indianapolis, IN, United States, September 8-12, 2013Abstract2013Find It
Utilizing iron(II)-coenzyme oxygen activation in catalysis: How close is close enough?Abstracts of Papers, 246th ACS National Meeting and Exposition, Indianapolis, IN, United States, September 8-12, 2013Abstract2013Find It
Exploring no man's land with simulations at coupled cluster qualityAbstracts, 69th Southwest Regional Meeting of the American Chemical Society, Waco, TX, United States, November 16-19Abstract2013Find It
Liquid-liquid transition in supercooled water suggested by microsecond simulationsProceedings of the National Academy of Sciences of the United States of AmericaJournal Article2013Find It
Accurate ranking of CH4·(H2O)?20 clusters with the density functional theory supplemental potential approachTheoretical Chemistry AccountsJournal Article2013Find It