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Silicon nanowires as efficient thermoelectric materials

Nature, 2008-01, Vol.451 (7175), p.168-171

2008

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Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (1), p.169-181

2011

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Electronic−Mechanical Coupling in Graphene from in situ Nanoindentation Experiments and Multiscale Atomistic Simulations

Nano letters, 2011-03, Vol.11 (3), p.1241-1246

2011

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Water adsorption on stepped ZnO surfaces from MD simulation

Surface science, 2010-05, Vol.604 (9), p.741-752

2010

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Water Formation on Pt and Pt-based Alloys: A Theoretical Description of a Catalytic Reaction

Chemphyschem, 2006-05, Vol.7 (5), p.992-1005

2006

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Theoretical Understanding of Enhanced Photoelectrochemical Catalytic Activity of Sn-Doped Hematite: Anisotropic Catalysis and Effects of Morin Transition and Sn Doping

Journal of physical chemistry. C, 2013-02, Vol.117 (8), p.3779-3784

2013

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Thermal conductivity of carbon nanotubes

Nanotechnology, 2000-06, Vol.11 (2), p.65-69

2000

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DNA-Linker-Induced Surface Assembly of Ultra Dense Parallel Single Walled Carbon Nanotube Arrays

Nano letters, 2012-03, Vol.12 (3), p.1129-1135

2012

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Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations

Physical chemistry chemical physics : PCCP, 2013-06, Vol.15 (24), p.9531-9539

2013

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Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes

Nanotechnology, 1998-09, Vol.9 (3), p.184-191

1998

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Microscopic mechanism of water diffusion in glucose glasses

Physical review letters, 2005-07, Vol.95 (4), p.045701.1-045701.4, Article 045701

2005

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A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Walled Carbon Nanotubes

Nano letters, 2004-12, Vol.4 (12), p.2331-2335

2004

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An Electrochemical Color-Switchable RGB Dye: Tristable [2]Catenane

Journal of the American Chemical Society, 2005-11, Vol.127 (46), p.15994-15995

2005

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Agostic Interactions and Dissociation in the First Layer of Water on Pt(111)

Journal of the American Chemical Society, 2004-08, Vol.126 (30), p.9360-9368

2004

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Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells

Chemphyschem, 2010-10, Vol.11 (14), p.3063-3069

2010

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Prediction of the Dependence of the Fuel Cell Oxygen Reduction Reactions on Operating Voltage from DFT Calculations

Journal of physical chemistry. C, 2012-03, Vol.116 (10), p.6166-6173

2012

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Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation

Journal of the American Chemical Society, 2004-02, Vol.126 (6), p.1872-1885

2004

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The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory

Physical chemistry chemical physics : PCCP, 2011-05, Vol.13 (20), p.9831-9838

2011

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Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE)

Physical review. B, Condensed matter and materials physics, 2004-08, Vol.70 (6), p.064101.1-064101.8, Article 064101

2004

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Density Functional Theory Studies of the [2]Rotaxane Component of the Stoddart−Heath Molecular Switch

Journal of the American Chemical Society, 2004-10, Vol.126 (39), p.12636-12645

2004

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Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment

Journal of the American Chemical Society, 2005-02, Vol.127 (5), p.1563-1575

2005

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Mechanism of the Stoddart−Heath Bistable Rotaxane Molecular Switch

Journal of the American Chemical Society, 2004-10, Vol.126 (42), p.13562-13563

2004

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Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics

Journal of physical chemistry. C, 2013-12, Vol.117 (50), p.26598-26607

2013

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First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations

Journal of physical chemistry. C, 2013-10, Vol.117 (41), p.21043-21054

2013

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Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics

Journal of physical chemistry. C, 2012-05, Vol.116 (18), p.10198-10206

2012

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Silicon nanowires as efficient thermoelectric materials

Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics

Electronic−Mechanical Coupling in Graphene from in situ Nanoindentation Experiments and Multiscale Atomistic Simulations

Water adsorption on stepped ZnO surfaces from MD simulation

Water Formation on Pt and Pt-based Alloys: A Theoretical Description of a Catalytic Reaction

Theoretical Understanding of Enhanced Photoelectrochemical Catalytic Activity of Sn-Doped Hematite: Anisotropic Catalysis and Effects of Morin Transition and Sn Doping

Thermal conductivity of carbon nanotubes

DNA-Linker-Induced Surface Assembly of Ultra Dense Parallel Single Walled Carbon Nanotube Arrays

Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations

Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes

Microscopic mechanism of water diffusion in glucose glasses

A Two-Stage Mechanism of Bimetallic Catalyzed Growth of Single-Walled Carbon Nanotubes

An Electrochemical Color-Switchable RGB Dye: Tristable [2]Catenane

Agostic Interactions and Dissociation in the First Layer of Water on Pt(111)

Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells

Prediction of the Dependence of the Fuel Cell Oxygen Reduction Reactions on Operating Voltage from DFT Calculations

Efficiency of Various Lattices from Hard Ball to Soft Ball: Theoretical Study of Thermodynamic Properties of Dendrimer Liquid Crystal from Atomistic Simulation

The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory

Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE)

Density Functional Theory Studies of the [2]Rotaxane Component of the Stoddart−Heath Molecular Switch

Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment

Mechanism of the Stoddart−Heath Bistable Rotaxane Molecular Switch

Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics

First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations

Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics

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