Hung M. Le
Hung M. Le
Department of Chemistry, Washington State University
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A first-principles investigation of various gas (CO, H2O, NO, and O2) absorptions on a WS2 monolayer: stability and electronic properties
VQ Bui, TT Pham, DA Le, CM Thi, HM Le
Journal of Physics: Condensed Matter 27 (30), 305005, 2015
Insight into the adsorption mechanisms of methylene blue and chromium (III) from aqueous solution onto pomelo fruit peel
VP Dinh, HM Le, VD Nguyen, VA Dao, NQ Hung, LA Tuyen, S Lee, J Yi, ...
RSC advances 9 (44), 25847-25860, 2019
Anatase–rutile phase transformation of titanium dioxide bulk material: a DFT+ U approach
NH Vu, HV Le, TM Cao, VV Pham, HM Le, D Nguyen-Manh
Journal of Physics: Condensed Matter 24 (40), 405501, 2012
Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient …
HM Le, S Huynh, LM Raff
The Journal of chemical physics 131 (1), 014107, 2009
, isomerizations and N–O bond dissociation of nitrous acid (HONO) on an ab initio potential surface obtained by novelty sampling and feed …
HM Le, LM Raff
The Journal of chemical physics 128 (19), 194310, 2008
Anion–cation double substitution in transition metal dichalcogenide to accelerate water dissociation kinetic for electrocatalysis
NQ Tran, VQ Bui, HM Le, Y Kawazoe, H Lee
Advanced Energy Materials 8 (15), 1702139, 2018
An implementation of the Levenberg–Marquardt algorithm for simultaneous-energy-gradient fitting using two-layer feed-forward neural networks
HT Nguyen-Truong, HM Le
Chemical Physics Letters 629, 40-45, 2015
Application of deep eutectic solvent from phenol and choline chloride in electrolyte to improve stability performance in dye-sensitized solar cells
PT Nguyen, TDT Nguyen, VS Nguyen, DTX Dang, HM Le, TC Wei, ...
Journal of Molecular Liquids 277, 157-162, 2019
Molecular Dynamics Investigation of the Bimolecular Reaction BeH + H2 → BeH2 + H on an ab Initio Potential-Energy Surface Obtained Using Neural Network …
HM Le, LM Raff
The Journal of Physical Chemistry A 114 (1), 45-53, 2010
Transition metal (Fe and Cr) adsorptions on buckled and planar silicene monolayers: A density functional theory investigation
VQ Bui, TT Pham, HVS Nguyen, HM Le
The Journal of Physical Chemistry C 117 (44), 23364-23371, 2013
Modified feed-forward neural network structures and combined-function-derivative approximations incorporating exchange symmetry for potential energy surface fitting
HTT Nguyen, HM Le
The Journal of Physical Chemistry A 116 (18), 4629-4638, 2012
Zr and Hf-metal-organic frameworks: efficient and recyclable heterogeneous catalysts for the synthesis of 2-arylbenzoxazole via ring open pathway acylation reaction
LHT Nguyen, TTT Nguyen, PH Tran, Y Kawazoe, HM Le, TLH Doan
Journal of Catalysis 374, 110-117, 2019
Graphene-Cr-Graphene intercalation nanostructures: stability and magnetic properties from density functional theory investigations
VQ Bui, HM Le, Y Kawazoe, D Nguyen-Manh
The Journal of Physical Chemistry C 117 (7), 3605-3614, 2013
Migrations of oxygen vacancy in tungsten oxide (WO3): A density functional theory study
HM Le, NH Vu, BT Phan
Computational materials science 90, 171-176, 2014
Boosting electrocatalytic HER activity of 3D interconnected CoSP via metal doping: active and stable electrocatalysts for pH-universal hydrogen generation
VQ Bui, A Kumar, HTD Bui, J Lee, Y Hwang, HM Le, Y Kawazoe, H Lee
Chemistry of Materials 32 (22), 9591-9601, 2020
First-principles modeling of 3d-transition-metal-atom adsorption on silicene: a linear-response DFT+ U approach
HM Le, TT Pham, TS Dinh, Y Kawazoe, D Nguyen-Manh
Journal of Physics: Condensed Matter 28 (13), 135301, 2016
Nanostructures of C60MetalGraphene (Metal = Ti, Cr, Mn, Fe, or Ni): A Spin-Polarized Density Functional Theory Study
HM Le, H Hirao, Y Kawazoe, D Nguyen-Manh
The Journal of Physical Chemistry C 118 (36), 21057-21065, 2014
Hydrogen adsorption engineering by intramolecular proton transfer on 2D nanosheets
H Lee, S Bak, Y Cho, M Kim, SH Kang, VQ Bui, HM Le, SW Kim, H Lee
NPG Asia Materials 10 (5), 441-454, 2018
Molecular dynamics investigations of ozone on an ab initio potential energy surface with the utilization of pattern-recognition neural network for accurate determination of …
HM Le, TS Dinh, HV Le
The Journal of Physical Chemistry A 115 (40), 10862-10870, 2011
Reticular control of interpenetration in a complex metal–organic framework
TTM Nguyen, HM Le, Y Kawazoe, HL Nguyen
Materials Chemistry Frontiers 2 (11), 2063-2069, 2018
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