Graphic summary of recent research:

Capacitive Ion Intercalation into Birnessite (doi)

Deep Learning Accelerated Determination of Hydride Locations in Metal Nanoclusters (doi)

All-Carboxylate-Protected Superatomic Silver Nanocluster with an Unprecedented Rhombohedral Ag8 Core (doi)

Perovskite-supported Pt single atom for methane activation. (doi)

Prediction by Convolutional Neural Networks of CO2/N2 Selectivity in Porous Carbons from N2 Adsorption Isotherm at 77 K. (doi)

First Principles Molecular Dynamics Simulations of UCln–NaCl (n=3, 4) Molten Salts (doi)

Lattice-Hydride Mechanism in Electrocatalytic CO2 Reduction by Structurally Precise Copper-Hydride Nanoclusters. (doi)

General Structure-Reactivity Relationship for Oxygen on Transition Metal Oxides. (doi)

Ion-Gated Gas Separation through Porous Graphene. (doi)

Mechanism of Hydrogen Evolution Reaction on 1T-MoS2. (doi)

Joint work with Prof. Rongchao Jin on structure and energetics of the two isomers of Au28(SR)20 nanocluster. (doi)

Mechanism of selective hydrogenation of α,β-unsaturated ketones to unsaturated alcohols on the Au25(SR)18 Cluster. (doi)

A new record of the putative global minimum of Au58 from combining neural network potentials and the basin-hopping method. (doi)

Stability and N1s XPS signatures of of nitrogen dopants in sp2 carbon. (doi)

Solvation shell of the Ca2UO2(CO3)3 complex in water from first-principles molecular dynamics simulation. (doi)

Expanded porphyrins are shown to be promising two-dimensional porous membranes for CO2 Separation. (doi)

Stabilization and Band-Gap Tuning of 1T-MoS2 Monolayer by Covalent Functionalization: 1T-MoS2, which is metastable when un-functionalized, becomes the stable phase after a cross-over coverage of functionalization; its band gap can be tuned from zero to ~1eV by coverage. (doi)

Alkynyl-Protected Au23 Nanocluster: A 12-Electron System: Second solved structure of a gold nanocluster with a dominant alkynyl layer; possess a unique electronic structure and further confirmed our prediction of the staple dimer motif.(doi)

Au19 Nanocluster Featuring a V-Shaped Alkynyl–Gold Motif: First solved structure of a gold nanocluster with a dominant alkynyl layer; confirmed our prediction of the staple dimer motif.(doi)

The ligand effect on the isomer stability of Au24(SR)20 clusters: for R = –CH2CH2Ph the P isomer is more stable by 1.6 eV and for R = –CH2Ph-tBu the J isomer is more stable by 1.0 eV. (doi)

Insights into the PhC≡C/Au Interface: We predicted the novel PhC≡C—Au—C≡CPh motif with π-bonding to the Au substrate. (link)

A mystery solved: spin-orbit coupling (SOC) is the reason behind Au25(SR)18-’s double absorption peaks below 2.0 eV. (link)

Global minimum of Au40, a twisted pyramid,  discovered by DFT-based basin hopping. (link)

Design of porous graphene for gas separation based on ab initio and classical molecular dynamics as well as Monte Carlo simulations. (link)

Dependence of capacitance versus pore size as predicted by classical density functional theory for supercapacitors. (link)

A joint experimental and computational effort to understand catalysis by supported metal clusters with ligands. (link)

A joint experimental and computational effort that found a highly luminescent atomically precise gold cluster. (link)

A joint experimental and computational effort to understand the growth of thiolated gold nanoclusters. (link)

Classical molecular dynamics simulation to obtain gas solubility and permeability in ionic liquids. (link)