33 results on '"Fang, Wei‐Hai"'
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2. Explicit-by-Implicit Treatment of Natural Orbital Occupations Using First- and Second-Order Optimization Algorithms: A Comparative Study
3. Nonadiabatic Exciton and Charge Separation Dynamics at Interfaces of Zinc Phthalocyanine and Fullerene: Orientation Does Matter
4. Efficient Construction of Excited-State Hessian Matrices with Machine Learning Accelerated Multilayer Energy-Based Fragment Method
5. Photoinduced Carrier Dynamics at the Interface of Black Phosphorus and Bismuth Vanadate
6. Photoinduced Carrier Dynamics at the Interface of Pentacene and Molybdenum Disulfide
7. Quantum Trajectory Mean-Field Method for Nonadiabatic Dynamics in Photochemistry
8. Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene
9. Theoretical Insights into Interfacial Electron Transfer between Zinc Phthalocyanine and Molybdenum Disulfide
10. Early-Time Excited-State Relaxation Dynamics of Iridium Compounds: Distinct Roles of Electron and Hole Transfer
11. Quantum Chemical Investigation on Photochemical Reactions of Nonanoic Acids at Air–Water Interface
12. Photodecarbonylation Mechanism of Cyclopropenone in the Gas Phase: Electronic Structure Calculation and AIMS Dynamics Simulation
13. Probing Highly Efficient Photoisomerization of a Bridged Azobenzene by a Combination of CASPT2//CASSCF Calculation with Semiclassical Dynamics Simulation
14. Assessing an Impulsive Model for Rotational Energy Partitioning to Acetyl Radicals from the Photodissociation of Acetyl Chloride at 235 nm
15. Mechanism for the Light-Induced O2 Evolution from H2O Promoted by Ru(II) PNN Complex: A DFT Study
16. Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin
17. Nonadiabatic Histidine Dissociation of Hexacoordinate Heme in Neuroglobin Protein
18. Resonance Raman Intensity Analysis of the Excited-State Proton-Transfer Dynamics of 2-Hydroxybenzaldehyde in the Charge-Transfer/Proton-Transfer Absorption Band
19. Insights into Mechanistic Photodissociation of Acetyl Chloride by ab Initio Calculations and Molecular Dynamics Simulations
20. Structures and cis-to-trans Photoisomerization of Hexafluoro-1,3-butadiene Radical Cation: Electron Spin Resonance and Computational Studies
21. Water-Assisted Transamination of Glycine and Formaldehyde
22. Combined CASSCF and MR-CI Study on Photoinduced Dissociation and Isomerization of Acryloyl Chloride
23. Solvent Effects on the Photodissociation of Formic Acid: A Theoretical Study
24. Insights into the Photochemical Processes of ClC(O)SCl from ab Initio Calculations
25. Theoretical Studies of the Photochemical Dynamics of Acetylacetone: Isomerzation, Dissociation, and Dehydration Reactions
26. Insights into Photodissociation Dynamics of Propionyl Chloride from ab Initio Calculations and Molecular Dynamics Simulations
27. Probing Photophysical and Photochemical Processes of Benzoic Acid from ab Initio Calculations
28. Theoretical Studies of Proton-Transfer Reactions of 2-Hydroxypyridine−(H2O)n (n = 0−2) in the Ground and Excited States
29. Striving To Understand the Photophysics and Photochemistry of Thiophosgene: A Combined CASSCF and MR−CI Study
30. Photochemistry of Butyrophenone: Combined Complete-Active-Space Self-Consistent Field and Density Functional Theory Study of Norrish Type I and II Reactions
31. Density Functional Theory Investigation of the Reaction of the Chlorine Atom−Carbon Disulfide Molecular Complex with Dimethylbutane: Implications for Tertiary Selectivity in Alkane Photochlorination Reactions
32. Photodissociation of HN3 at 248 nm and Longer Wavelength: A CASSCF Study
33. Theoretical Characterization of the Structures and Reactivity of 7-Hydroxyquinoline−(H2O)n (n = 1−3) Complexes
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