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Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

The journal of physical chemistry. B, 2008-08, Vol.112 (32), p.9709-9719

2008

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Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

The journal of physical chemistry. B, 2011-01, Vol.115 (2), p.249-261

2011

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Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations

The journal of physical chemistry. B, 2004-06, Vol.108 (25), p.8614-8621

2004

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Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures

The journal of physical chemistry. B, 2012-11, Vol.116 (47), p.13905-13912

2012

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Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study

The journal of physical chemistry. B, 2023-10, Vol.127 (41), p.8993-8999

2023

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Interfacial Thermodynamics of Water and Six Other Liquid Solvents

The journal of physical chemistry. B, 2014-06, Vol.118 (22), p.5943-5956

2014

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Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field

The journal of physical chemistry. B, 2009-08, Vol.113 (31), p.10770-10778

2009

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Mechanical and Transport Properties of the Poly(ethylene oxide)−Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations

The journal of physical chemistry. B, 2007-02, Vol.111 (7), p.1729-1737

2007

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Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence

The journal of physical chemistry. B, 2004-03, Vol.108 (10), p.3149-3157

2004

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Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics

The journal of physical chemistry. B, 2011-05, Vol.115 (20), p.6534-6540

2011

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Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using the ReaxFF Reactive Force Field

The journal of physical chemistry. B, 2006-03, Vol.110 (9), p.4274-4282

2006

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Solvent Quality Changes the Structure of G8 PAMAM Dendrimer, a Disagreement with Some Experimental Interpretations

The journal of physical chemistry. B, 2006-12, Vol.110 (51), p.25628-25632

2006

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Dynamics and Thermodynamics of Water in PAMAM Dendrimers at Subnanosecond Time Scales

The journal of physical chemistry. B, 2005-05, Vol.109 (18), p.8663-8672

2005

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Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate

The journal of physical chemistry. B, 2004-08, Vol.108 (32), p.12130-12140

2004

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Ligand-Dependent and G Protein-Dependent Properties for the Sweet Taste Heterodimer, TAS1R2/1R3

The journal of physical chemistry. B, 2024-09

2024

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Structures and Properties of Newton Black Films Characterized Using Molecular Dynamics Simulations

The journal of physical chemistry. B, 2006-04, Vol.110 (15), p.7992-8001

2006

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Wax Inhibition by Comb-like Polymers: Support of the Incorporation−Perturbation Mechanism from Molecular Dynamics Simulations

The journal of physical chemistry. B, 2007-11, Vol.111 (46), p.13173-13179

2007

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Chemisorption of (CH x and C2H y ) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies

The journal of physical chemistry. B, 2005-01, Vol.109 (1), p.297-311

2005

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Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol–Water Mixtures

The journal of physical chemistry. B, 2013-01, Vol.117 (3), p.916-927

2013

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Low-Temperature STM Images of Methyl-Terminated Si(111) Surfaces

The journal of physical chemistry. B, 2005-01, Vol.109 (2), p.671-674

2005

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Gas Sorption and Barrier Properties of Polymeric Membranes from Molecular Dynamics and Monte Carlo Simulations

The journal of physical chemistry. B, 2007-03, Vol.111 (12), p.3151-3166

2007

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Adsorption of Atomic H and O on the (111) Surface of Pt3Ni Alloys

The journal of physical chemistry. B, 2004-06, Vol.108 (24), p.8311-8323

2004

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Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures

The journal of physical chemistry. B, 2012-10, Vol.116 (40), p.12159-12167

2012

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Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations

The journal of physical chemistry. B, 2011-10, Vol.115 (40), p.11575-11580

2011

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Chemisorption of Atomic Oxygen on Pt(111) from DFT Studies of Pt-Clusters

The journal of physical chemistry. B, 2003-09, Vol.107 (35), p.9465-9476

2003

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Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations

Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures

Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study

Interfacial Thermodynamics of Water and Six Other Liquid Solvents

Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field

Mechanical and Transport Properties of the Poly(ethylene oxide)−Poly(acrylic acid) Double Network Hydrogel from Molecular Dynamic Simulations

Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence

Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics

Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using the ReaxFF Reactive Force Field

Solvent Quality Changes the Structure of G8 PAMAM Dendrimer, a Disagreement with Some Experimental Interpretations

Dynamics and Thermodynamics of Water in PAMAM Dendrimers at Subnanosecond Time Scales

Molecular Dynamics Study of a Surfactant-Mediated Decane−Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate

Ligand-Dependent and G Protein-Dependent Properties for the Sweet Taste Heterodimer, TAS1R2/1R3

Structures and Properties of Newton Black Films Characterized Using Molecular Dynamics Simulations

Wax Inhibition by Comb-like Polymers: Support of the Incorporation−Perturbation Mechanism from Molecular Dynamics Simulations

Chemisorption of (CH x and C2H y ) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies

Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol–Water Mixtures

Low-Temperature STM Images of Methyl-Terminated Si(111) Surfaces

Gas Sorption and Barrier Properties of Polymeric Membranes from Molecular Dynamics and Monte Carlo Simulations

Adsorption of Atomic H and O on the (111) Surface of Pt3Ni Alloys

Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures

Understanding Three Hydration-Dependent Transitions of Zwitterionic Carboxybetaine Hydrogel by Molecular Dynamics Simulations

Chemisorption of Atomic Oxygen on Pt(111) from DFT Studies of Pt-Clusters

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