Lista de obras - Feng Wang - Dominio Público Uruguay

A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems

scientific article published on 01 April 2005

A molecular dynamics investigation of the surface tension of water nanodroplets and a new technique for local pressure determination through density correlation.

artículo científico publicado en 2018

A simple molecular mechanics potential for μm scale graphene simulations from the adaptive force matching method

artículo científico publicado en 2011

Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments

scientific article published on 01 December 2020

Accurate Prediction of the Hydration Free Energies of 20 Salts through Adaptive Force Matching and the Proper Comparison with Experimental References.

artículo científico publicado en 2017

An improved multistate empirical valence bond model for aqueous proton solvation and transport

artículo científico publicado en 2007

Calculation of the photodetachment cross sections of the HCN− and HNC− dipole-bound anions as described by a one-electron Drude model

artículo científico publicado en 2004

Comparing Alchemical Free Energy Estimates to Experimental Values Based on the Ben-Naim Formula: How Much Agreement Can We Expect?

scientific article published on 23 January 2020

Continuous and Discontinuous Dynamic Crossover in Supercooled Water in Computer Simulations

artículo científico publicado en 2015

Correcting for dispersion interaction and beyond in density functional theory through force matching

artículo científico publicado en 2010

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

artículo científico publicado en 2008

Efficient sampling of ice structures by electrostatic switching

scientific article published on 26 April 2008

Erratum: "Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching" [J. Chem. Phys. 143, 194505 (2015)]

artículo científico publicado en 2015

Evaluating hydrophobic galactonoamidines as transition state analogs for enzymatic β-galactoside hydrolysis

artículo científico publicado en 2018

Excess proton solvation and delocalization in a hydrophilic pocket of the proton conducting polymer membrane nafion

scientific article published on 01 March 2005

From a Liquid to a Crystal without Going through a First-Order Phase Transition: Determining the Free Energy of Melting with Glassy Intermediates

artículo científico publicado en 2019

Gold Nanoparticle Coated Carbon Nanotube Ring with Enhanced Raman Scattering and Photothermal Conversion Property for Theranostic Applications

artículo científico publicado en 2016

Graphene: a partially ordered non-periodic solid.

artículo científico publicado en 2014

Improving the point-charge description of hydrogen bonds by adaptive force matching.

artículo científico publicado en 2009

Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxide

artículo científico publicado en 2019

Liquid–liquid transition in supercooled water suggested by microsecond simulations ⬇️

artículo científico publicado el 8 de julio de 2013

Mimicking coarse-grained simulations without coarse-graining: enhanced sampling by damping short-range interactions.

artículo científico publicado en 2010

Nitrous oxide vibrational energy relaxation is a probe of interfacial water in lipid bilayers

artículo científico publicado en 2008

On approximating a weak Markovian process as Markovian: Are we justified when discarding longtime correlations

scientific article published on 01 February 2019

Optimizing the switching function for nonequilibrium free-energy calculations: an on-the-fly approach

artículo científico publicado en 2009

Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forces.

artículo científico publicado en 2017

Picomolar inhibition of β-galactosidase (bovine liver) attributed to loop closure.

artículo científico publicado en 2017

Predicting the melting temperature of ice-Ih with only electronic structure information as input

artículo científico publicado en 2012

Self-Assembled Responsive Bilayered Vesicles with Adjustable Oxidative Stress for Enhanced Cancer Imaging and Therapy

scientific article published on 10 May 2019

Stable salt-water cluster structures reflect the delicate competition between ion-water and water-water interactions

artículo científico publicado en 2014

Static dielectric constants and molecular dipole distributions of liquid water and ice-Ih investigated by the PAW-PBE exchange-correlation functional

artículo científico publicado en 2012

Studies of iron(II) and iron(III) complexes with fac-N2O, cis-N2O2 and N2O3 donor ligands: models for the 2-His 1-carboxylate motif of non-heme iron monooxygenases

artículo científico publicado en 2012

Surface Penetration without Enrichment: Simulations Show Ion Surface Propensities Consistent with Both Elevated Surface Tension and Surface Sensitive Spectroscopy

scientific article published on 13 August 2019

The Effect of Core Correlation on the MP2 Hydration Free Energies of Li(+), Na(+), and K(.).

artículo científico publicado en 2016

The effect of varying carboxylate ligation on the electronic environment of N2O(x) (x = 1-3) nonheme iron: a DFT analysis

artículo científico publicado en 2011

The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interface.

artículo científico publicado en 2015

The quest for the best nonpolarizable water model from the adaptive force matching method

scientific article published on 20 August 2010

The strengths and limitations of effective centroid force models explored by studying isotopic effects in liquid water

scientific article published on 01 May 2018

Theoretical Analysis of [5.7]nCyclacenes: Closed-Shell Cyclacene Isomers ⬇️

artículo científico publicado el 3 de noviembre de 2011

Theory of dipole-bound anions

scientific article published on 21 March 2002

Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correction.

artículo científico publicado en 2017

Lista de obras de Feng Wang

A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems

A molecular dynamics investigation of the surface tension of water nanodroplets and a new technique for local pressure determination through density correlation.

A simple molecular mechanics potential for μm scale graphene simulations from the adaptive force matching method

Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments

Accurate Prediction of the Hydration Free Energies of 20 Salts through Adaptive Force Matching and the Proper Comparison with Experimental References.

An improved multistate empirical valence bond model for aqueous proton solvation and transport

Calculation of the photodetachment cross sections of the HCN− and HNC− dipole-bound anions as described by a one-electron Drude model

Comparing Alchemical Free Energy Estimates to Experimental Values Based on the Ben-Naim Formula: How Much Agreement Can We Expect?

Continuous and Discontinuous Dynamic Crossover in Supercooled Water in Computer Simulations

Correcting for dispersion interaction and beyond in density functional theory through force matching

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

Efficient sampling of ice structures by electrostatic switching

Erratum: "Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching" [J. Chem. Phys. 143, 194505 (2015)]

Evaluating hydrophobic galactonoamidines as transition state analogs for enzymatic β-galactoside hydrolysis

Excess proton solvation and delocalization in a hydrophilic pocket of the proton conducting polymer membrane nafion

From a Liquid to a Crystal without Going through a First-Order Phase Transition: Determining the Free Energy of Melting with Glassy Intermediates

Gold Nanoparticle Coated Carbon Nanotube Ring with Enhanced Raman Scattering and Photothermal Conversion Property for Theranostic Applications

Graphene: a partially ordered non-periodic solid.

Improving the point-charge description of hydrogen bonds by adaptive force matching.

Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxide

Liquid–liquid transition in supercooled water suggested by microsecond simulations ⬇️

Mimicking coarse-grained simulations without coarse-graining: enhanced sampling by damping short-range interactions.

Nitrous oxide vibrational energy relaxation is a probe of interfacial water in lipid bilayers

On approximating a weak Markovian process as Markovian: Are we justified when discarding longtime correlations

Optimizing the switching function for nonequilibrium free-energy calculations: an on-the-fly approach

Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forces.

Picomolar inhibition of β-galactosidase (bovine liver) attributed to loop closure.

Predicting the melting temperature of ice-Ih with only electronic structure information as input

Self-Assembled Responsive Bilayered Vesicles with Adjustable Oxidative Stress for Enhanced Cancer Imaging and Therapy

Stable salt-water cluster structures reflect the delicate competition between ion-water and water-water interactions

Static dielectric constants and molecular dipole distributions of liquid water and ice-Ih investigated by the PAW-PBE exchange-correlation functional

Studies of iron(II) and iron(III) complexes with fac-N2O, cis-N2O2 and N2O3 donor ligands: models for the 2-His 1-carboxylate motif of non-heme iron monooxygenases

Surface Penetration without Enrichment: Simulations Show Ion Surface Propensities Consistent with Both Elevated Surface Tension and Surface Sensitive Spectroscopy

The Effect of Core Correlation on the MP2 Hydration Free Energies of Li(+), Na(+), and K(.).

The effect of varying carboxylate ligation on the electronic environment of N2O(x) (x = 1-3) nonheme iron: a DFT analysis

The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interface.

The quest for the best nonpolarizable water model from the adaptive force matching method

The strengths and limitations of effective centroid force models explored by studying isotopic effects in liquid water

Theoretical Analysis of [5.7]nCyclacenes: Closed-Shell Cyclacene Isomers ⬇️

Theory of dipole-bound anions

Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correction.