Area of research
Atomic and Molecular Physics, and Optics · Organic Chemistry
Research interest
Research interests include Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Organometallic Complex Synthesis and Catalysis, and Asymmetric Hydrogenation and Catalysis.
The ONIOM Method and Its Applications
Nearly Exclusive Growth of Small Diameter Semiconducting Single-Wall Carbon Nanotubes from Organic Chemistry Synthetic End-Cap Molecules
Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces
Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes
An Experimental and Theoretical Study on the Formation of 2-Methylnaphthalene (C<sub>11</sub>H<sub>10</sub>/C<sub>11</sub>H<sub>3</sub>D<sub>7</sub>) in the Reactions of the Para-Tolyl (C<sub>7</sub>H<sub>7</sub>) and Para-Tolyl-d7 (C<sub>7</sub>D<sub>7</sub>) with Vinylacetylene (C<sub>4</sub>H<sub>4</sub>)
Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods
Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S<sub>0</sub>/S<sub>1</sub>-MECIs by the Spin-Flip TDDFT Method
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra
Mechanistic Origin of Chemo- and Regioselectivity of Nickel-Catalyzed [3 + 2 + 2] Cyclization Reaction
Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations
Theoretical Study on the Photodissociation of Methylamine Involving S<sub>1</sub>, T<sub>1</sub>, and S<sub>0</sub> States
CASPT2 Study of Photodissociation Pathways of Ketene
Catalytic Adaptive Recognition of Thiol (SH) and Selenol (SeH) Groups Toward Synthesis of Functionalized Vinyl Monomers
Revisiting the Polyoxometalate-Based Late-Transition-Metal-Oxo Complexes: The “Oxo Wall” Stands
Color Vision: “OH-Site” Rule for Seeing Red and Green
Single-walled Carbon Nanotube Growth from Chiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Growth Rates
Catalytic Mechanism in Artificial Metalloenzyme: QM/MM Study of Phenylacetylene Polymerization by Rhodium Complex Encapsulated in <i>apo</i>-Ferritin
Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes
Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration
Sub-surface nucleation of graphene precursors near a Ni(111) step-edge
Theoretical Insights into Chirality‐Controlled SWCNT Growth from a Cycloparaphenylene Template
Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics
Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO<sub>3</sub> from the D<sub>0</sub> and D<sub>1</sub> Potential Energy Surfaces
Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium
Theoretical Studies of Structure and Reactions of Transition Metal Atoms, Ions, Complexes and Clusters
Aquisition of Computer Systems for Computational Chemistry and Chemical Physics
Theoretical Studies of Structure and Reactions of Transition Metal Atoms, Ions, Complexes and Clusters
Purchase of High Speed Multi-processor Computer with Parallel Capabilities
Theoretical Studies of Structure and Reactions of Transition Metal Atoms, Ions, Complexes and Cluster Complexes
Theoretical Studies of Molecular Interactions in Ground and Excited States
Theoretical Studies of Chemical Reactions and Molecular Interactions
Theoretical Studies of Molecular Interactions in Ground And Excited States