# positions[].organizations[].parent[].label
Texas A&M Engineering Experiment Station (TEES)

# overview
My research focuses on: Materials Theory, Discovery, and Design for Energy Applications and Device Design Aided by HighThroughput Computing; Two-Dimensional Materials and Their Coupled Multi-Physical Properties and Novel Device Concepts; Electronic, Thermal, Ionic, and Excitonic Transport in Nanostructured Materials; First-Principles Methodology Development towards Efficient and Accurate Prediction of Ground-state and Excited-state Properties of Materials; and Multiscale Materials Modeling of Complex Physical and Chemical Processes.

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
Machine Learning And Artificial Intelligence

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
Networking And Information Technology R&d (nitrd)

# keywords[]
Machine Learning And Artificial Intelligence

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
4009 Electronics, Sensors And Digital Hardware

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
In Situ Transmission Electron Microscopy

# keywords[]
4603 Computer Vision And Multimedia Computation

# keywords[]
Machine Learning And Artificial Intelligence

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
Networking And Information Technology R&d (nitrd)

# keywords[]
Machine Learning And Artificial Intelligence

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
5102 Atomic, Molecular And Optical Physics

# educationAndTraining[].organization.label
Massachusetts Institute of Technology - (Cambridge, Massachusetts, United States)

# educationAndTraining[].organization.label
Tsinghua University - (Beijing, Beijing, China)

# awardsAndHonors[].label
Faculty Early Career Development (CAREER) Program

# publications[].label
Association of vortical structures and hemodynamic parameters for regional thrombus accumulation in abdominal aortic aneurysms.

# publications[].label
A space group symmetry informed network for O(3) equivariant crystal tensor prediction

# publications[].label
Ferroicity-driven nonlinear photocurrent switching in time-reversal invariant ferroic materials.

# publications[].publisher
American Association for the Advancement of Science (AAAS)

# publications[].label
Tunable exciton funnel using Moir superlattice in twisted van der Waals bilayer.

# publications[].label
First-principles investigation of organic photovoltaic materials C60, C70, [C60]PCBM, and bis-[C60]PCBM using a many-body G 0 W 0-Lanczos approach

# publications[].label
Quantum Nonlinear Ferroic Optical Hall Effect

# publications[].label
Electronic structure of intermediates in oxygen reduction reaction on Pt electrode

# publications[].label
Large family of two-dimensional ferroelectric metals discovered via machine learning.

# publications[].label
Superconducting Iron Chalcogenide Thin Films Integrated on Flexible Mica Substrates

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Batch active learning for accelerating the development of interatomic potentials

# publications[].label
Strain-engineering of band gaps in piezoelectric boron nitride nanoribbons.

# publications[].label
Accelerating GW calculations with optimal polarizability basis

# publications[].label
Physics-constrained Automatic Feature Engineering for Predictive Modeling in Materials Science

# publications[].publisher
Association for the Advancement of Artificial Intelligence (AAAI)

# publications[].label
Electrically and magnetically switchable nonlinear photocurrent in PT-symmetric magnetic topological quantum materials

# publications[].label
Competing Superior Electronic Structure and Complex Defect Chemistry in Quasi-One-Dimensional Antimony Chalcogenide Photovoltaic Absorbers

# publications[].label
Photocarrier-Induced Active Control of Second-Order Optical Nonlinearity in Monolayer MoS2.

# publications[].label
Engineered Zr/Zn/Ti oxide nanocomposite coatings for multifunctionality

# publications[].label
Computing the viscosity of supercooled liquids: Markov Network model.

# publications[].label
Predicting Van der Waals Heterostructures by a Combined Machine Learning and Density Functional Theory Approach.

# publications[].label
(Invited) Theory and Device Concepts of Novel Electronic, Optoelectronic, and Topological 2D Materials

# publications[].label
Local electronic descriptors for solute-defect interactions in bcc refractory metals.

# publications[].label
Quantum Spin Hall Effect and Topological Field Effect Transistor in Two-Dimensional Transition Metal Dichalcogenides

# publications[].label
Interfacial engineering of oxygenated chemical bath-deposited CdS window layer for highly efficient Sb2Se3 thin-film solar cells

# publications[].label
Electrically-Tunable High Curie Temperature Two-Dimensional Ferromagnetism in Van der Waals Layered Crystals

# publications[].label
Computing the viscosity of supercooled liquids.

# publications[].label
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules

# publications[].label
Highly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations

# publications[].label
Computational Screening and Multiscale Simulation of Barrier-Free Contacts for 2D Semiconductor pFETs

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Correction to "Enhancement of van der Waals Interlayer Coupling through Polar Janus MoSSe".

# publications[].label
Tunable Quasi-One-Dimensional Ribbon Enhanced Light Absorption in Sb2Se3 Thin-film Solar Cells Grown by Close-Space Sublimation

# publications[].label
Improved stability and efficiency of CdSe/Sb2Se3 thin-film solar cells

# publications[].label
Giant Optical Second Harmonic Generation in Two-Dimensional Multiferroics.

# publications[].label
Graph neural network for Hamiltonian-based material property prediction

# publications[].label
First-principles investigation of organic photovoltaic materials C$_{60}$, C$_{70}$, [C$_{60}$]PCBM, and bis-[C$_{60}$]PCBM using a many-body $G_0W_0$-Lanczos approach

# publications[].label
Stress-driven crystallization via shear-diffusion transformations in a metallic glass at very low temperatures

# publications[].label
Atomistic Origins of Conductance Switching in an -Cu0.9V2O5 Neuromorphic Single Crystal Oscillator.

# publications[].label
Shear strain alters the structure and migration mechanism of self-interstitial atoms in copper

# publications[].label
Envelope function method for electrons in slowly-varying inhomogeneously deformed crystals.

# publications[].label
Optoelectronic crystal of artificial atoms in strain-textured molybdenum disulphide.

# publications[].label
Photoelectron properties of DNA and RNA bases from many-body perturbation theory

# publications[].label
Direct observation of metal-insulator transition in single-crystalline germanium telluride nanowire memory devices prior to amorphization.

# publications[].label
Nonlinear Optical and Photocurrent Responses in Janus MoSSe Monolayer and MoS2-MoSSe van der Waals Heterostructure.

# publications[].label
Electrically tunable high Curie temperature two-dimensional ferromagnetism in van der Waals layered crystals

# publications[].label
Interfacial Superconductivity Achieved in Parent AEFe2As2 (AE = Ca, Sr, Ba) by a Simple and Realistic Annealing Route.

# publications[].label
Decoupling the metal-insulator transition temperature and hysteresis of VO2 using Ge alloying and oxygen vacancies.

# publications[].label
van der Waals Stacking-Induced Topological Phase Transition in Layered Ternary Transition Metal Chalcogenides.

# publications[].label
Solid state theory. Quantum spin Hall effect in two-dimensional transition metal dichalcogenides.

# publications[].publisher
American Association for the Advancement of Science (AAAS)

# publications[].label
Enhancement of van der Waals Interlayer Coupling through Polar Janus MoSSe.

# publications[].label
True random number generation using the spin crossover in LaCoO3.

# publications[].label
Ferroelectric nonlinear anomalous Hall effect in few-layer WTe$_2$

# publications[].label
Two-dimensional multiferroics in monolayer group IV monochalcogenides

# publications[].label
Multiscale modeling of defect nucleation and reaction: Bulk to nanostructures

# publications[].label
Electric field control of molecular magnetic state by two-dimensional ferroelectric heterostructure engineering

# publications[].label
Ferroelectric nonlinear anomalous Hall effect in few-layer WTe2

# publications[].label
Light-Induced Activation of Forbidden Exciton Transition in Strongly Confined Perovskite Quantum Dots.

# publications[].label
Surface Functionalization Utilizing Mesoporous Silica Nanoparticles for Enhanced Evanescent-Field Mid-Infrared Waveguide Gas Sensing

# publications[].label
Correlations and incipient antiferromagnetic order within the linear Mn chains of metallic Ti4MnBi2.

# publications[].label
Invariant Tokenization of Crystalline Materials for Language Model Enabled Generation

# publications[].label
Interface Engineering via Sputtered Oxygenated CdS:O Window Layer for Highly Efficient Sb2Se3 Thin-Film Solar Cells with Efficiency Above 7%

# publications[].label
Van der Waals Stacking Induced Topological Phase Transition in Layered Ternary Transition Metal Chalcogenides

# publications[].label
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

# publications[].label
Giant nonlinear photocurrent in $mathcal{PT}$-symmetric magnetic topological quantum materials

# publications[].label
Complex Dirac-like Electronic Structure in Atomic Site-Ordered Rh3In3.4Ge3.6

# publications[].label
Strong interlayer coupling and long-lived interlayer excitons in two-dimensional perovskite derivatives and transition metal dichalcogenides van der Waals heterostructures

# publications[].label
Strain-engineered artificial atom as a broad-spectrum solar energy funnel

# publications[].label
Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction

# publications[].label
Coherent momentum control of forbidden excitons.

# publications[].label
Modelling of stacked 2D materials and devices

# publications[].label
Photoelectron properties of DNA and RNA bases from many-body perturbation theory

# publications[].label
Berry curvature memory through electrically driven stacking transitions

# publications[].label
In situ observation of random solid solution zone in LiFePO electrode.

# publications[].label
Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian

# publications[].label
Knowledge-driven learning, optimization, and experimental design under uncertainty for materials discovery.

# publications[].label
Ab Initio Computational Screening and Performance Assessment of van der Waals and Semimetallic Contacts to Monolayer WSe2 P-Type Field-Effect Transistors

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Lifshitz Transitions Induced by Temperature and Surface Doping in Type-II Weyl Semimetal Candidate Td-WTe2

# publications[].label
Topological crystalline insulator nanomembrane with strain-tunable band gap

# publications[].label
Ultrafast Optomechanical Strain in Layered GeS.

# publications[].label
Room temperature stable CO x -free H2 production from methanol with magnesium oxide nanophotocatalysts.

# publications[].publisher
American Association for the Advancement of Science (AAAS)

# publications[].label
Giant Nonlinear Optical Response via Coherent Stacking ofIn-Plane Ferroelectric Layers.

# publications[].label
All-nanoparticle layer-by-layer coatings for Mid-IR on-chip gas sensing.

# publications[].label
Bandgap engineering of rippled MoS2 monolayer under external electric field

# publications[].label
Scalable and efficient Sb2S3 thin-film solar cells fabricated by close space sublimation

# publications[].label
Computing the viscosity of supercooled liquids. II. Silica and strong-fragile crossover behavior.

# publications[].label
The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

# publications[].label
Accelerating GW Calculations with Optimal Polarizability Basis

# publications[].label
Topological Crystalline Insulator Nanomembrane with Strain-Tunable Band Gap

# publications[].label
Electrically controlled band gap and topological phase transition in two-dimensional multilayer germanane

# publications[].label
Interfacial Engineering Enabled Novel Bi-Based Layered Oxide Supercells with Modulated Microstructures and Tunable Physical Properties

# publications[].label
Atomic Hourglass and Thermometer Based on Diffusion of a Mobile Dopant in VO2.

# publications[].label
Domain-dependent strain and stacking in two-dimensional van der Waals ferroelectrics.

# publications[].label
SolutionProcessed Sb2(S,Se)3 SeedAssisted Sb2Se3 Thin Film Growth for High Efficiency Solar Cell

# publications[].label
Generalized Wilson loop method for nonlinear light-matter interaction

# publications[].label
Time-Dependent Density Functional Theory with Ultrasoft Pseudopotential: Real-Time Electron Propagation across Molecular Junction

# publications[].label
Complete and Efficient Graph Transformers for Crystal Material Property Prediction

# publications[].label
Crystal field effect induced topological crystalline insulators in monolayer IV-VI semiconductors.

# publications[].label
Effect of twin boundaries and structural polytypes on electron transport in GaAs

# publications[].label
Topochemical stabilization and single-crystal transformations of a metastable 2D '-V2O5 intercalation cathode

# publications[].label
Dual quantum spin Hall insulator by density-tuned correlations in TaIrTe4.

# publications[].label
Imaging the Nel vector switching in the monolayer antiferromagnet MnPSe3 with strain-controlled Ising order.

# publications[].label
Fast kinetics of magnesium monochloride cations in interlayer-expanded titanium disulfide for magnesium rechargeable batteries.

# publications[].label
Generalized Wilson Loop Method for Nonlinear Light-Matter Interaction

# publications[].label
Near neutrality of an oxygen molecule adsorbed on a Pt(111) surface.

# publications[].label
Quasiatomic orbitals for ab initio tight-binding analysis

# publications[].label
Calculating phase-coherent quantum transport in nanoelectronics with ab initio quasiatomic orbital basis set

# researcherOn[].label
CAREER: First-Principles Predictive Theory and Microscopic Understanding of Nonlinear Light-Matter Interactions towards Designer Nonlinear Optical Materials

# researcherOn[].awardedBy.label
National Science Foundation - (Arlington, Virginia, United States)

# researcherOn[].label
Elements: Software: Autonomous, Robust, and Optimal In-Silico Experimental Design Platform for Accelerating Innovations in Materials Discovery

# researcherOn[].awardedBy.label
National Science Foundation - (Arlington, Virginia, United States)

# researcherOn[].label
DMREF: Accelerating the Development of High Temperature Shape Memory Alloys

# researcherOn[].awardedBy.label
National Science Foundation - (Arlington, Virginia, United States)

# researcherOn[].label
Cyber Training :  CIC: The Texas A&M University Computational Materials Science Summer School (CMS3)

# researcherOn[].awardedBy.label
National Science Foundation - (Arlington, Virginia, United States)

# streetAddress
Texas A&M University; Materials Science & Engineering; 3003 TAMU

# organizations[]
Texas A&M Engineering Experiment Station (TEES)

# schools[]
Texas A&M Engineering Experiment Station (TEES)