List of works - Tao Cheng

A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials

scientific article published on 14 December 2018

Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion.

scientific article published on 23 June 2014

Adsorption of Ethanol Vapor on Mica Surface under Different Relative Humidities: A Molecular Simulation Study

Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations

article

Annealing kinetics of electrodeposited lithium dendrites

scientific article published in October 2015

Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide

scientific article published in Physical Review Letters

Atomistic Mechanisms Underlying Selectivities in C(1) and C(2) Products from Electrochemical Reduction of CO on Cu(111).

scientific article published on 21 December 2016

Benzo-Fused Periacenes or Double Helicenes? Different Cyclodehydrogenation Pathways on Surface and in Solution

scientific article published on 23 April 2019

Bismuth Oxyhydroxide-Pt Inverse Interface for Enhanced Methanol Electrooxidation Performance

scientific article published on 22 September 2020

Classic force field for predicting surface tension and interfacial properties of sodium dodecyl sulfate

scientific article published on November 2010

Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2.

scientific article

Customizable Ligand Exchange for Tailored Surface Property of Noble Metal Nanocrystals

scientific article published on 21 January 2020

Deformation Induced Solid–Solid Phase Transitions in Gamma Boron

article

Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions

scientific article published on 09 October 2019

Direct growth of graphene on dielectric substrates: Epitaxy at incommensurate and reactive interfaces

scholarly article published October 2016

Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State

scientific article published on 10 January 2019

Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper

scientific article published on 23 April 2019

Electrocatalysis at Organic-Metal Interfaces: Identification of Structure-Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces

scientific article published on 29 April 2019

Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products

scientific article published on 20 July 2018

Epitaxial growth of cobalt oxide phases on Ru(0001) for spintronic device applications

scholarly article by Opeyemi Olanipekun et al published 17 August 2017 in Semiconductor Science and Technology

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

scientific article published on 29 May 2018

First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces

article published in the Proceedings of the National Academy of Sciences of the United States of America

First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition

article published in the Proceedings of the National Academy of Sciences of the United States of America

Formation of carbon-nitrogen bonds in carbon monoxide electrolysis

scientific article published on 23 August 2019

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0.

scientific article published on 12 November 2015

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K.

scientific article published on 6 February 2017

Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations

scientific article published on 09 July 2019

Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes

scientific article published on 6 June 2016

Initial Decomposition Reactions of Bicyclo-HMX [BCHMX orcis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations

Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics

scholarly article by Qi An et al published 11 November 2014 in Journal of Physical Chemistry C

Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material

Intramolecular Energy and Electron Transfer within a Diazaperopyrenium-Based Cyclophane

scientific article published on 22 February 2017

Lithium Dendrite Inhibition on Post-Charge Anode Surface: The Kinetics Role

article

London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene Monolayers

scientific article published on 11 December 2020

Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery

scientific article published in 2022

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.

scientific article published on 9 January 2017

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111).

scientific article published on 30 December 2015

Molecular Russian dolls

scientific article published in Nature Communications

Molecular engineering of microporous crystals: (IV) Crystallization process of microporous aluminophosphate AlPO4-11

Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance

scientific article

Nucleation of Graphene Layers on Magnetic Oxides: Co3O4(111) and Cr2O3(0001) from Theory and Experiment

scientific article

On the accuracy of predicting shear viscosity of molecular liquids using the periodic perturbation method

scientific article published on 01 October 2008

One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide

Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites

scientific article published on 19 January 2018

Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles.

scientific article

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics.

scientific article published on 25 January 2018

Prediction of the mutual solubility of water and dipropylene glycol dimethyl ether using molecular dynamics simulation

Rational Molecular Design of Dibenzo[a,c]phenazine-Based Thermally Activated Delayed Fluorescence Emitters for Orange-Red OLEDs with EQE up to 22.0.

scientific article published on 12 July 2019

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298K from Quantum Mechanics Free Energy Calculations with Explicit Water.

scientific article

Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics

article

Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials

Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate Effects

scientific article published on 22 May 2017

Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life

scientific article published on 15 June 2015

Size-Matched Radical Multivalency

scientific article

Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2.

scientific article

Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates

scientific article published on 23 May 2018

Synergized Cu/Pb Core/Shell Electrocatalyst for High-Efficiency CO<sub>2</sub> Reduction to C<sub>2+</sub> Liquids

scientific article published on 30 December 2020

Te-Doped Pd Nanocrystal for Electrochemical Urea Production by Efficiently Coupling Carbon Dioxide Reduction with Nitrite Reduction

scientific article published on 14 October 2020

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

scientific article

Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-Iron Core-Shell Nanoparticles.

scientific article

List of works by Tao Cheng

A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials

Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion.

Adsorption of Ethanol Vapor on Mica Surface under Different Relative Humidities: A Molecular Simulation Study

Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations

Annealing kinetics of electrodeposited lithium dendrites

Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide

Atomistic Mechanisms Underlying Selectivities in C(1) and C(2) Products from Electrochemical Reduction of CO on Cu(111).

Benzo-Fused Periacenes or Double Helicenes? Different Cyclodehydrogenation Pathways on Surface and in Solution

Bismuth Oxyhydroxide-Pt Inverse Interface for Enhanced Methanol Electrooxidation Performance

Classic force field for predicting surface tension and interfacial properties of sodium dodecyl sulfate

Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2.

Customizable Ligand Exchange for Tailored Surface Property of Noble Metal Nanocrystals

Deformation Induced Solid–Solid Phase Transitions in Gamma Boron

Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions

Direct growth of graphene on dielectric substrates: Epitaxy at incommensurate and reactive interfaces

Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State

Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper

Electrocatalysis at Organic-Metal Interfaces: Identification of Structure-Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces

Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products

Epitaxial growth of cobalt oxide phases on Ru(0001) for spintronic device applications

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces

First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition

Formation of carbon-nitrogen bonds in carbon monoxide electrolysis

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0.

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K.

Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations

Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes

Initial Decomposition Reactions of Bicyclo-HMX [BCHMX orcis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations

Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics

Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material

Intramolecular Energy and Electron Transfer within a Diazaperopyrenium-Based Cyclophane

Lithium Dendrite Inhibition on Post-Charge Anode Surface: The Kinetics Role

London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene Monolayers

Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111).

Molecular Russian dolls

Molecular engineering of microporous crystals: (IV) Crystallization process of microporous aluminophosphate AlPO4-11

Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance

Nucleation of Graphene Layers on Magnetic Oxides: Co3O4(111) and Cr2O3(0001) from Theory and Experiment

On the accuracy of predicting shear viscosity of molecular liquids using the periodic perturbation method

One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide

Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites

Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles.

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics.

Prediction of the mutual solubility of water and dipropylene glycol dimethyl ether using molecular dynamics simulation

Rational Molecular Design of Dibenzo[a,c]phenazine-Based Thermally Activated Delayed Fluorescence Emitters for Orange-Red OLEDs with EQE up to 22.0.

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298K from Quantum Mechanics Free Energy Calculations with Explicit Water.

Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics

Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials

Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate Effects

Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life

Size-Matched Radical Multivalency

Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2.

Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates

Synergized Cu/Pb Core/Shell Electrocatalyst for High-Efficiency CO<sub>2</sub> Reduction to C<sub>2+</sub> Liquids

Te-Doped Pd Nanocrystal for Electrochemical Urea Production by Efficiently Coupling Carbon Dioxide Reduction with Nitrite Reduction

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-Iron Core-Shell Nanoparticles.