# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
4009 Electronics, Sensors And Digital Hardware

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

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

# educationAndTraining[].organization.label
Indian Institute of Technology Madras - (Chennai, Tamil Nadu, India)

# educationAndTraining[].field
Metallurgical Engineering and Materials Science

# publications[].label
Neural Network Quantum Molecular Dynamics, Intermediate Range Order in GeSe2, and Neutron Scattering Experiments.

# publications[].label
Chemical Vapor Deposition Synthesis of MoS₂ Layers from the Direct Sulfidation of MoO₃ Surfaces Using Reactive Molecular Dynamics Simulations

# publications[].label
Simultaneous Observation of Carrier-Specific Redistribution and Coherent Lattice Dynamics in 2H-MoTe2 with Femtosecond Core-Level Spectroscopy.

# publications[].label
EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics

# publications[].label
Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations

# publications[].label
Sulfurization of MoO3 in the Chemical Vapor Deposition Synthesis of MoS2 Enhanced by an H2S/H2 Mixture.

# publications[].label
Magnetic diffusion anomaly at the Nel temperature of pyrrhotite, Fe(1-x)S.

# publications[].label
Reactive molecular dynamics simulations and machine learning

# publications[].label
Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces.

# publications[].label
Vacancy Formation and Electronic Structure on FeS2 Surfaces - Model System for Iron Sulfide Corrosion Films

# publications[].label
Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials

# publications[].publisher
Association for Computing Machinery (ACM)

# publications[].label
Electronic states of intrinsic surface and bulk vacancies in FeS2.

# publications[].label
Structural phase transitions in a MoWSe₂ monolayer: Molecular dynamics simulations and variational autoencoder analysis

# publications[].label
Thermal conductivity of MoS₂ monolayers from molecular dynamics simulations

# publications[].label
Free energy of hydration and heat capacity of calcium dipicolinate in Bacillus spore cores

# publications[].label
Defect Healing in Layered Materials: A Machine Learning-Assisted Characterization of MoS2 Crystal Phases.

# publications[].label
Two-Dimensional Lateral Epitaxy of 2H (MoSe2)-1T' (ReSe2) Phases.

# publications[].label
Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy.

# publications[].label
Induction and Ferroelectric Switching of Flux Closure Domains in Strained PbTiO3 with Neural Network Quantum Molecular Dynamics.

# publications[].label
Electronic Origin of Optically-Induced Sub-Picosecond Lattice Dynamics in MoSe2 Monolayer.

# publications[].label
Towards computational polar-topotronics: Multiscale neural-network quantum molecular dynamics simulations of polar vortex states in SrTiO₃/PbTiO₃ nanowires

# publications[].label
Bandgap formation and tuning in gyroid lattice structures: Simulations and experiments

# publications[].label
Photo-induced Contraction of Layered Materials

# publications[].label
Lattice Thermal Transport in Two-Dimensional Alloys and Fractal Heterostructures

# publications[].label
Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics.

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

# publications[].label
EZFF: Python Library for Multi-Objective Parameterization and Uncertainty Quantification of Interatomic Forcefields for Molecular Dynamics

# publications[].label
Unveiling oxidation mechanism of bulk ZrS₂

# publications[].label
Tellurene Photodetector with High Gain and Wide Bandwidth.

# publications[].label
A Reactive Molecular Dynamics Study of Atomistic Mechanisms During Synthesis of MoS₂ Layers by Chemical Vapor Deposition

# publications[].label
Lattice thermal transport in two-dimensional alloys and fractal heterostructures.

# publications[].label
Ultrafast non-radiative dynamics of atomically thin MoSe2.

# publications[].label
Kibble-Zurek scaling of nonequilibrium phase transition in barium titanate

# publications[].label
Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism.

# publications[].label
Machine learning for experimental design of ultrafast electron diffraction.

# publications[].label
Neural Network Molecular Dynamics at Scale

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

# publications[].label
Dynamics of point defect formation, clustering and pit initiation on the pyrite surface

# publications[].label
Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrSxSe2-x and MoS2 Crystals.

# publications[].label
Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics

# publications[].label
Telluride-Based Atomically Thin Layers of Ternary Two-Dimensional Transition Metal Dichalcogenide Alloys

# publications[].label
Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials

# publications[].label
Optically Induced Three-Stage Picosecond Amorphization in Low-Temperature SrTiO3.

# publications[].label
Memristive Device Characteristics Engineering by Controlling the Crystallinity of Switching Layer Materials

# publications[].label
Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface X-ray scattering

# publications[].label
Dielectric Constant of Liquid Water Determined with Neural Network Quantum Molecular Dynamics.

# publications[].label
Quantification of Electronic Band Gap and Surface States on FeS₂(100) (vol 618, pg 53, 2013)

# publications[].label
Towards simulation of the dynamics of materials on quantum computers

# publications[].label
Semiconductor-metal structural phase transformation in MoTe2 monolayers by electronic excitation.

# publications[].label
Low temperature CVD growth of WSe₂ enabled by moisture-assisted defects in the precursor powder

# publications[].label
Squishing Skyrmions: Symmetry-Guided Dynamic Transformation of Polar Topologies Under Compression.

# publications[].label
Author Correction: Ultrafast non-radiative dynamics of atomically thin MoSe2.

# publications[].label
Quantifying the origin of inter-adsorbate interactions on reactive surfaces for catalyst screening and design.

# publications[].label
Photoinduced dynamics of transition metal dichalcogenides by non-adiabatic first-principles molecular dynamics

# publications[].label
Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials

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

# publications[].label
Quantification of electronic band gap and surface states on FeS₂(100)

# publications[].label
Role of H Transfer in the Gas-Phase Sulfidation Process of MoO3: A Quantum Molecular Dynamics Study.

# publications[].label
Optical Control of Non-Equilibrium Phonon Dynamics.

# publications[].label
Reactivity of Sulfur Molecules on MoO3 (010) Surface.

# publications[].label
Alkali hydroxide (LiOH, NaOH, KOH) in water: Structural and vibrational properties, including neutron scattering results.

# publications[].label
Piezoelectricity across 2D Phase Boundaries.

# publications[].label
Photo-induced lattice contraction in layered materials.

# publications[].label
Picosecond Electronic and Structural Dynamics in Photo-excited Monolayer MoSe₂

# publications[].label
Hydrogen weakens interlayer bonding in layered transition metal sulfide Fe1+xS

# publications[].label
Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning

# publications[].label
Spatially Controlled Growth of Ultrathin MoO2 Polymorphs by Physical Vapor Deposition.

# publications[].label
Kinetics and Atomic Mechanisms of Structural Phase Transformations in Photoexcited Monolayer TMDCs

# publications[].label
Review of strategies toward the development of alloy two-dimensional (2D) transition metal dichalcogenides.

# publications[].label
Phonon-Suppressed Auger Scattering of Charge Carriers in Defective Two-Dimensional Transition Metal Dichalcogenides.

# publications[].label
Inelastic Neutron Scattering Study of Phonon Density of States of Iodine Oxides and First-Principles Calculations.

# publications[].label
Atomistic Study of Wet-heat Resistance of Calcium Dipicolinate in the Core of Spores

# publications[].label
Gel phase in hydrated calcium dipicolinate

# publications[].label
Carrier-specific dynamics in 2H-MoTe2 observed by femtosecond soft x-ray absorption spectroscopy using an x-ray free-electron laser.

# publications[].label
2D Materials: Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism (Adv. Mater. 43/2017)

# publications[].label
Diffusion-limited kinetics of the antiferromagnetic to ferrimagnetic -transition in Fe1-xS

# publications[].label
Surface Transfer Doping in MoO3-x/Hydrogenated Diamond Heterostructure.

# websites[].label
Materials Simulation & Artificial Intelligence Laboratory