Huang, Jingsong J - Oak Ridge National Laboratory - Center for Nanophase Materials Sciences

个人简介

My initial background was experimental organic chemistry and physical chemistry, with some experiences in chemical industry. I started to embark on theoretical and computational studies of physical and chemical problems of functional materials from 1999. Research experiences are mainly the modeling/simulation/theory of structure-property correlation, weak intermolecular covalent bonding interactions, and electrical energy conversion/storage, by development of theoretical models and by application of various levels of theory such as CCSD(T), QCISD(T), DFT, time-dependent DFT, EPT, quasiparticle GW, ACFDT-RPA, and BSE. With a background of an experimental chemist and expertise of a theoretical and computational chemist, my primary goal is to establish the bridge between experimental observations and theoretical rationalizations, which is further used to guide material discovery and experimental optimization. Awards 2019 Director's Award for Team Accomplishment in the Science and Technology Category, UT-Battelle Awards Night, ORNL 2019 Team Award for Research Accomplishment in the Science and Technology Category, UT-Battelle Awards Night, ORNL 2015 Distinguished Award for a Scientific or Technical Contribution, CSMD, ORNL 2012 Distinguished Scientific Paper Published, CSMD, ORNL 2008 IBM-Löwdin Fellowship, the 48th Sanibel Symposium 2006 Harold N. Glassman Dissertation Award in Sciences, Graduate School of Arts & Sciences, Georgetown University

研究领域

my primary goal is to establish the bridge between experimental observations and theoretical rationalizations, which is further used to guide material discovery and experimental optimization.

近期论文

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Double-Atom Catalysts Featuring Inverse Sandwich Structure for CO2 Reduction Reaction: A Synergetic First-Principles and Mach... Journal: ACS Catalysis July, 2023 From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue... May, 2022 On-surface cyclodehydrogenation reaction pathway determined by selective molecular deuterations... Journal: Chemical Science November, 2021 Single-Atom Catalysts with Anionic Metal Centers: Promising Electrocatalysts for the Oxygen Reduction Reaction and Beyond... Journal: Journal of Energy Chemistry August, 2021 Work Function Engineering of 2D Materials: The Role of Polar Edge Reconstructions... Journal: The Journal of Physical Chemistry Letters March, 2021 MX Anti-MXenes from Non-van der Waals Bulks for Electrochemical Applications: The Merit of Metallicity and Active Basal Plane... Journal: ACS Nano March, 2021 Tracking ion intercalation into layered Ti 3 C 2 MXene films across length scales... Journal: Energy & Environmental Science August, 2020 Strain–Chemical Gradient and Polarization in Metal Halide Perovskites... Journal: Advanced Electronic Materials April, 2020 Engineering Edge States of Graphene Nanoribbons for Narrow-Band Photoluminescence... Journal: ACS Nano April, 2020 Reply to: On the ferroelectricity of CH3NH3PbI3 perovskites... Journal: Nature Materials September, 2019 Reply to: On the ferroelectricity of CH3NH3PbI3 perovskites... Journal: Nature Materials September, 2019 Step edge-mediated assembly of periodic arrays of long graphene nanoribbons on Au(111)... Journal: Chemical Communications September, 2019 A dicyanobenzoquinone based cathode material for rechargeable lithium and sodium ion batteries... Journal: Journal of Materials Chemistry A July, 2019 Identification of site-specific isotopic labels by vibrational spectroscopy in the electron microscope... Journal: Science February, 2019 Direct Writing of Heterostructures In Single Atomically Precise Graphene Nanoribbons Journal: Physical Review Materials January, 2019 Direct Writing of Heterostructures In Single Atomically Precise Graphene Nanoribbons Journal: Physical Review Materials January, 2019 A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynami... Journal: Journal of Computational Chemistry December, 2018 Design of Atomically Precise Nanoscale Negative Differential Resistance Devices... Journal: Advanced Theory and Simulations December, 2018 Geometry aids green carbon electrochemistry... Journal: Nature Catalysis December, 2018 Chemical nature of ferroelastic twin domains in CH3NH3PbI3 perovskite... Journal: Nature Materials November, 2018 Selectively Deuterated Poly(ε-caprolactone)s: Synthesis and Isotope Effects on the Crystal Structures and Properties... Journal: Macromolecules November, 2018 Adsorption of Molecular Nitrogen In Electrical Double Layers Near Planar and Atomically Sharp Electrodes Journal: Langmuir November, 2018 Molecular Structure and Dynamics of Interfacial Polymerized Ionic Liquids... Journal: The Journal of Physical Chemistry C September, 2018 Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics... Journal: International Journal of Quantum Chemistry September, 2018 Solvate Ionic Liquids at Electrified Interfaces... Journal: ACS Applied Materials & Interfaces August, 2018 A physical catalyst for the electrolysis of nitrogen to ammonia... Journal: Science Advances April, 2018 Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Appl... Journal: ACS Applied Nano Materials April, 2018 Theoretical investigations of electrical transport properties in CoSb3 skutterudites under hydrostatic loadings... Journal: Rare Metals January, 2018 Non-Transition-Metal Catalytic System for N2 Reduction to NH 3 : A Density Functional Theory Study of Al-Doped Graphene... Journal: Journal of Physical Chemistry Letters January, 2018 A physical catalyst for the electrolysis of nitrogen to ammonia Journal: Science Advances January, 2018 Chemical nature of ferroelastic twin domains in CH3NH3PbI3 perovskite Journal: Nature Materials January, 2018