Publications

dpdata: A Scalable Python Toolkit for Atomistic Machine Learning Data Sets

Journal of Chemical Information and Modeling · 2025 · url

Mechanical properties of hexagonal and trigonal molybdenum ditelluride by molecular dynamics simulation

Applied Physics A · 2024 · url

Anisotropic temperatures in multi-layered 2D materials

Journal of Applied Physics · 2024 · url

Ballistic Transport Enhanced Heat Convection at Nanoscale Hotspots

Journal of Applied Physics · 2024 · url

DeePMD-kit v2: A software package for Deep Potential models

The Journal of Chemical Physics · 2023 · url

Annealing-Induced One Order of Magnitude Enhancement in Heat Dissipation at Graphene/SiO2 Interface

Materials Today Nano · 2023 · url

Evolution of local structural motifs in colloidal quantum dot semiconductor nanocrystals leading to nanofaceting

Nano Letters · 2023 ·

Application of Deep Learning Workflow for Autonomous Grain Size Analysis

Molecules · 2022 ·

Lead Leaching of Perovskite Solar Cells in Aqueous Environments: A Quantitative Investigation

Solar PRL · 2022 ·

Anisotropic Thermal Transport in Twisted Bilayer Graphene

Physical Chemistry Chemical Physics · 2022 ·

Build Robust QA System with Small Datasets using Data Augmentation and Answer Length Penalty

2022

Reducing angular effects in high-latitude MODIS MAIAC reflectance using random forests

2022 · url

Applications of Machine Learning in Computational Nanotechnology

Nanotechnology · 2022 ·

Atomistic insights into dynamic growth of pentacene thin films on metal surfaces functionalized with self-assembled monolayers

Applied Surface Science · 2022 ·

Building an AI-ready RSE Workforce

rse-hpc-2021 · 2021 ·

Thermal Transport in Organic Semiconductors

Journal of Applied Physics · 2021 ·

Application of Artificial Intelligence in Renewable Energy and Decarbonization

ES Energy & Environment · 2021 ·

Molecular Dynamics and Machine Learning in Catalysts

Catalysts · 2021 ·

Full-Spectrum Thermal Analysis in Twisted Bilayer Graphene

Physical Chemistry Chemical Physics · 2021 ·

Thermal Boundary Resistance at Graphene-Pentacene Interface Explored by A Data-Intensive Approach

Nanotechnology · 2021 ·

High-Throughput Computations of Cross-Plane Thermal Conductivity in Multilayer Stanene

International Journal of Heat and Mass Transfer · 2021 ·

Improved thermoelectric properties of WS2–WSe2 phononic crystals: insights from first-principles calculations

Nanoscale · 2021 ·

Heat transfer and flow characteristics of microchannels with solid and porous ribs

Applied Thermal Engineering · 2020 ·

Molecular Dynamics Study of Anisotropic Behaviors of Water Droplet on Textured Surfaces with Various Energies

Molecular Physics · 2020 ·

Enhancement of interfacial thermal transport between metal and organic semiconductor using self-assembled monolayers with different terminal groups

Journal of Physical Chemistry C · 2020 ·

Rational-Designed Hybrid Aerogels for Ultra-Flyweight Electrochemical Energy Storage

Journal of Physical Chemistry C · 2020 ·

Multiphoton Absorption Stimulated Metal Chalcogenide Quantum Dot Solar Cells Under Ambient and Concentrated Irradiance

Advanced Functional Materials · 2020 ·

Colloidal Quantum Dot Hybrids: An Emerging Class of Materials for Ambient Lighting

Journal of Materials Chemistry C · 2020 ·

Machine Learning and Artificial Neural Network Accelerated Computational Discoveries in Materials Science

WIREs Computational Molecular Science · 2020 ·

Molecular Interactions Balanced One- and Two-Dimensional Hybrid Nanoarchitectures for High-Performance Supercapacitors

Physical Chemistry Chemical Physics · 2019 ·

Growth of Quantum Dot Coated Core-Shell Anisotropic Nanowires and Their Thermal and Electronic Transport

Applied Physics Letters · 2019 ·

Chemically Encoded Self-Organized Quantum Chain Supracrystals with Exceptional Charge and Ion Transport Properties

Nano Energy · 2019 ·

Critical Fracture Properties in Puckered and Buckled Arsenene by Molecular Dynamics Simulation

Physical Chemistry Chemical Physics · 2019 ·

Machine Learning Enabled Prediction of Mechanical Properties of Tungsten Disulfide Monolayer

ACS Omega · 2019 ·

Mechanical Responses of WSe2 Monolayers: A Molecular Dynamics Study

Materials Research Express · 2019 ·

Overview of Computational Simulations in Quantum Dots

Israel Journal of Chemistry · 2019 ·

Accelerated Discoveries of Mechanical Properties of Graphene Using Machine Learning and High-Throughput Computation

Carbon · 2019 ·

Mechanical Properties of Molybdenum Diselenide Revealed by Molecular Dynamics Simulation and Support Vector Machine

Physical Chemistry Chemical Physics · 2019 ·

Toward Improved Thermal Conductance of Graphene-Polyethylene Composites via Surface Defect Engineering: A Molecular Dynamics Study

Acta Physico-Chimica Sinica · 2019 ·

Water Desalination through Rim Functionalized Carbon Nanotubes

Journal of Materials Chemistry A · 2019 ·

Phonon thermal conduction in a graphene-C3N heterobilayer using molecular dynamics simulations

Nanotechnology · 2018 ·

Machine Learning and Artificial Neural Network Prediction of Interfacial Thermal Resistance between Graphene and Hexagonal Boron Nitride

Nanoscale · 2018 ·

Significantly Reduced c-axis Thermal Diffusivity of Graphene-based Papers

Nanotechnology · 2018

Monolayer and Bilayer Polyaniline C3N: Two-Dimensional Semiconductors with High Thermal Conductivity

Nanoscale · 2018

Phonon Thermal Transport in Graphene/MoSe2 van der Waals Heterobilayer

Physical Chemistry Chemical Physics · 2018

pH Effect on Thermal Response of Fluorescence Spectroscopy of Graphene Quantum Dots for Nanoscale Thermal Characterization

Journal of Engineering Thermophysics · 2018

Thermal Transport in Phosphorene and Phosphorene-Based Materials: A Review on Numerical Studies

Chinese Physics B · 2018

Tuning Thermal Conductance of CNT Interface Junction via Stretching and Atomic Bonding

Journal of Physics D: Applied Physics · 2017

Coherent and Incoherent Phonon Transport in Graphene and Nitrogenated Holey Graphene Superlattice

Physical Chemistry Chemical Physics · 2017

Phonon Thermal Transport in Silicene-Germanene Superlattice: A Molecular Dynamics Study

Nanotechnology · 2017

Investigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations

Physical Chemistry Chemical Physics · 2017

Molecular Dynamics Study of Thermal Transport in Nitrogenated Holey Graphene Bilayer

Journal of Materials Chemistry C · 2017

Phonon Thermal Properties of Transition-Metal Dichalcogenides MoS2 and MoSe2 Heterostructure

The Journal of Physical Chemistry C · 2017

Energy Coupling across Low-dimensional Contact Interfaces at the Atomic Scale

International Journal of Heat and Mass Transfer · 2017

Overview of Computational Fluid Dynamics Simulation of Reactor-Scale Biomass Pyrolysis

ACS Sustainable Chemistry & Engineering · 2017

Molecular dynamics study of thermal transport in DNTT organic semiconductor

Nanoscale · 2017

Understanding thermal transport in asymmetric layer hexagonal boron nitride heterostructure

Nanotechnology · 2017

Lateral and Flexural Phonon Thermal Transport in Graphene and Stanene Bilayer

Physical Chemistry Chemical Physics · 2017

Molecular dynamics simulation of the interfacial thermal resistance between phosphorene and silicon substrate

International Journal of Heat and Mass Transfer · 2017

Interlayer thermal conductance within a phosphorene and graphene bilayer

Nanoscale · 2016

Thermal Conductivity of Monolayer MoSe2 and MoS2

The Journal of Physical Chemistry C · 2016

Molecular dynamics study on thermal transport at carbon nanotube interface junctions: Effects of mechanical force and chemical functionalization

International Journal of Heat and Mass Transfer · 2016

Thermal contact resistance across a linear heterojunction within a hybrid graphene/hexagonal boron nitride sheet

Physical Chemistry Chemical Physics · 2016

Coupling DAEM and CFD for simulating biomass fast pyrolysis in fluidized beds

Journal of Analytical and Applied Pyrolysis · 2016

Thermal transport across atomic-layer material interfaces

Nanotechnology Reviews · 2015

Thermal conductivity of a two-dimensional phosphorene sheet: a comparative study with graphene

Nanoscale · 2015

Molecular Dynamics Study of Interfacial Thermal Transport between Silicene and Substrate

Physical Chemistry Chemical Physics · 2015

Thermal transport across graphene and single layer hexagonal boron nitride

Journal of Applied Physics · 2015

Thermal transport across graphene/SiC interface: effects of atomic bond and crystallinity of substrate

Applied Physics A · 2015

A comprehensive review on the molecular dynamics simulation of the novel thermal properties of graphene

RSC Advances · 2015 ·

Tuning thermal contact conductance at graphene-copper interface via surface nanoengineering

Nanoscale · 2015 ·

Five orders of magnitude reduction in energy coupling across corrugated graphene/substrate interfaces

ACS Applied Materials & Interfaces · 2014 ·

Co-existing heat currents in opposite directions in graphene nanoribbons

Physics Letters A · 2013 ·

Phase change and stress wave in picosecond laser–material interaction with shock wave formation

Applied Physics A · 2013 ·

Phonon energy inversion in graphene during transient thermal transport

Physics Letters A · 2013 ·

Thermal transport in bent graphene nanoribbons

Nanoscale · 2013 ·

Rough contact is not always bad for interfacial energy coupling

Nanoscale · 2013 ·

Micro/Nanoscale Spatial Resolution Temperature Probing for the Interfacial Thermal Characterization of Epitaxial Graphene on 4H-SiC

Small · 2011 ·

Dynamic response of graphene to thermal impulse

Physical Review B · 2011 ·