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Development of Transferable Nonbonded Interactions between Coarse-Grained Hydrocarbon and Water Models

The journal of physical chemistry. B, 2019-01, Vol.123 (4), p.909-921

2019

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Development of non‐bonded interaction parameters between graphene and water using particle swarm optimization

Journal of computational chemistry, 2018-05, Vol.39 (12), p.721-734

2018

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Dehydration of polymer chains initiates graphene folding in water

Carbon (New York), 2021-08, Vol.180 (C), p.244-253

2021

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Data Driven Discovery of MOFs for Hydrogen Gas Adsorption

Journal of chemical theory and computation, 2023-10, Vol.19 (19), p.6686-6703

2023

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Evaluation of Sampling Algorithms Used for Bayesian Uncertainty Quantification of Molecular Dynamics Force Fields

Journal of chemical theory and computation, 2024-07, Vol.20 (13), p.5732-5742

2024

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Solvation dynamics of N-substituted acrylamide polymers and the importance for phase transition behavior

Soft matter, 2020-02, Vol.16 (6), p.1582-1593

2020

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Modelling drug adsorption in metal-organic frameworks: the role of solvent

RSC advances, 2021-05, Vol.11 (28), p.1764-1771

2021

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Atomistic Insights into Early Stage Oxidation and Nanoscale Oxide Growth on Fe(100), Fe(111) and Fe(110) Surfaces

Journal of physical chemistry. C, 2013-03, Vol.117 (10), p.5195-5207

2013

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Controlling the aqueous solubility of PNIPAM with hydrophobic molecular units

Computational materials science, 2017-01, Vol.126 (C), p.191-203

2017

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Data Driven Computational Design and Experimental Validation of Drugs for Accelerated Mitigation of Pandemic-like Scenarios

The journal of physical chemistry letters, 2023-10, Vol.14 (42), p.9490-9499

2023

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Development of transferable coarse-grained models of amino acids

Molecular systems design & engineering, 2020-03, Vol.5 (3), p.675-685

2020

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In Situ 3D Imaging of Catalysis Induced Strain in Gold Nanoparticles

The journal of physical chemistry letters, 2016-08, Vol.7 (15), p.3008-3013

2016

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Strong correlations between structural order and passive state at water–copper oxide interfaces

Electrochimica acta, 2015-10, Vol.179 (C), p.386-393

2015

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A combined experimental and computational approach reveals how aromatic peptide amphiphiles self-assemble to form ion-conducting nanohelices

Materials chemistry frontiers, 2020-10, Vol.4 (1), p.322-331

2020

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Supramolecular Peptide Nanostructures Regulate Catalytic Efficiency and Selectivity

Angewandte Chemie, 2023-06, Vol.135 (26), p.n/a

2023

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Comparison of the interfacial dynamics of water sandwiched between static and free-standing fully flexible graphene sheets

Soft matter, 2014-06, Vol.10 (23), p.4067-4083

2014

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Vibrational Spectra of Proximal Water in a Thermo-Sensitive Polymer Undergoing Conformational Transition Across the Lower Critical Solution Temperature

The journal of physical chemistry. B, 2012-05, Vol.116 (18), p.5501-5515

2012

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Atomistic insights into solvation dynamics and conformational transformation in thermo-sensitive and non-thermo-sensitive oligomers

Polymer (Guilford), 2013-01, Vol.54 (1), p.210-222

2013

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Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2012-11, Vol.14 (44), p.15593-15605

2012

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Thermodynamic considerations for solubility and conformational transitions of poly-N-isopropyl-acrylamide

Physical chemistry chemical physics : PCCP, 2013-08, Vol.15 (30), p.12667-12673

2013

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Nanoscale origin and evolution of kinetically induced defects in carbon spheres

Carbon (New York), 2016-01, Vol.96, p.647-660

2016

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Kinetic Pathways To Control Hydrogen Evolution and Nanocarbon Allotrope Formation via Thermal Decomposition of Polyethylene

Journal of physical chemistry. C, 2014-05, Vol.118 (18), p.9706-9714

2014

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The interfacial dynamics of water sandwiched between graphene sheets are governed by the slit width

Surface science, 2013-03, Vol.609, p.129-139

2013

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Comparison of select polarizable and non-polarizable water models in predicting solvation dynamics of water confined between MgO slabs

Journal of physics. Condensed matter, 2013-07, Vol.25 (30), p.305003-305003

2013

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Femtosecond laser pulse driven melting in gold nanorod aqueous colloidal suspension: identification of a transition from stretched to exponential kinetics

Scientific reports, 2015-01, Vol.5 (1), p.8146-8146, Article 8146

2015

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Development of Transferable Nonbonded Interactions between Coarse-Grained Hydrocarbon and Water Models

Development of non‐bonded interaction parameters between graphene and water using particle swarm optimization

Dehydration of polymer chains initiates graphene folding in water

Data Driven Discovery of MOFs for Hydrogen Gas Adsorption

Evaluation of Sampling Algorithms Used for Bayesian Uncertainty Quantification of Molecular Dynamics Force Fields

Solvation dynamics of N-substituted acrylamide polymers and the importance for phase transition behavior

Modelling drug adsorption in metal-organic frameworks: the role of solvent

Atomistic Insights into Early Stage Oxidation and Nanoscale Oxide Growth on Fe(100), Fe(111) and Fe(110) Surfaces

Controlling the aqueous solubility of PNIPAM with hydrophobic molecular units

Data Driven Computational Design and Experimental Validation of Drugs for Accelerated Mitigation of Pandemic-like Scenarios

Development of transferable coarse-grained models of amino acids

In Situ 3D Imaging of Catalysis Induced Strain in Gold Nanoparticles

Strong correlations between structural order and passive state at water–copper oxide interfaces

A combined experimental and computational approach reveals how aromatic peptide amphiphiles self-assemble to form ion-conducting nanohelices

Supramolecular Peptide Nanostructures Regulate Catalytic Efficiency and Selectivity

Comparison of the interfacial dynamics of water sandwiched between static and free-standing fully flexible graphene sheets

Vibrational Spectra of Proximal Water in a Thermo-Sensitive Polymer Undergoing Conformational Transition Across the Lower Critical Solution Temperature

Atomistic insights into solvation dynamics and conformational transformation in thermo-sensitive and non-thermo-sensitive oligomers

Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations

Thermodynamic considerations for solubility and conformational transitions of poly-N-isopropyl-acrylamide

Nanoscale origin and evolution of kinetically induced defects in carbon spheres

Kinetic Pathways To Control Hydrogen Evolution and Nanocarbon Allotrope Formation via Thermal Decomposition of Polyethylene

The interfacial dynamics of water sandwiched between graphene sheets are governed by the slit width

Comparison of select polarizable and non-polarizable water models in predicting solvation dynamics of water confined between MgO slabs

Femtosecond laser pulse driven melting in gold nanorod aqueous colloidal suspension: identification of a transition from stretched to exponential kinetics

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