39 results on '"Fang, Wei‐Hai"'
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2. A Complete Unveiling of the Mechanism and Chirality in Photoisomerization of Arylazopyrazole 3pzH: Combined Electronic Structure Calculations and AIMS Dynamic Simulations.
3. Mechanistic Understanding and Reactivity Analyses for the Photochemistry of Disubstituted Tetrazoles.
4. Explicit-by-Implicit Treatment of Natural Orbital Occupations Using First- and Second-Order Optimization Algorithms: A Comparative Study.
5. Density functional theory investigations of the reaction of the chlorine atom-carbon disulfide molecular complex with dimethylbutane: Implications for tertiary selectivity in alkane photochlorination reactions
6. Photodissociation of HN3 at 248 nm and longer wavelength: a CASSCF study
7. Theoretical characterization of the structures and reactivity of 7-hydroxyquinoline-(H2O)(sub n) (n = 1-3) complexes
8. Theoretical Insights into Interfacial Electron Transfer between Zinc Phthalocyanine and Molybdenum Disulfide.
9. Early-Time Excited-State Relaxation Dynamics of Iridium Compounds: Distinct Roles of Electron and Hole Transfer.
10. PhotodecarbonylationMechanism of Cyclopropenone inthe Gas Phase: Electronic Structure Calculation and AIMS DynamicsSimulation.
11. PhotoinducedProton Transfer and Isomerization ina Hydrogen-Bonded Aromatic Azo Compound: A CASPT2//CASSCF Study.
12. Probing Highly Efficient Photoisomerization of a Bridged Azobenzene by a Combination of CASPT2//CASSCF Calculation with Semiclassical Dynamics Simulation.
13. Construction of Highly Accurate Machine Learning Potential Energy Surfaces for Excited-State Dynamics Simulations Based on Low-Level Data Sets.
14. Photoinduced Dynamics of a Single-Walled Carbon Nanotube with a sp 3 Defect: The Importance of Excitonic Effects.
15. Nonadiabatic Exciton and Charge Separation Dynamics at Interfaces of Zinc Phthalocyanine and Fullerene: Orientation Does Matter.
16. Efficient Construction of Excited-State Hessian Matrices with Machine Learning Accelerated Multilayer Energy-Based Fragment Method.
17. Photoinduced Carrier Dynamics at the Interface of Black Phosphorus and Bismuth Vanadate.
18. Photoinduced Carrier Dynamics at the Interface of Pentacene and Molybdenum Disulfide.
19. Quantum Trajectory Mean-Field Method for Nonadiabatic Dynamics in Photochemistry.
20. Stereoselective Excited-State Isomerization and Decay Paths in cis -Cyclobiazobenzene.
21. Quantum Chemical Investigation on Photochemical Reactions of Nonanoic Acids at Air-Water Interface.
22. Photodecarbonylation mechanism of cyclopropenone in the gas phase: electronic structure calculation and AIMS dynamics simulation.
23. Photoinduced proton transfer and isomerization in a hydrogen-bonded aromatic azo compound: a CASPT2//CASSCF study.
24. Assessing an impulsive model for rotational energy partitioning to acetyl radicals from the photodissociation of acetyl chloride at 235 nm.
25. Mechanism for the light-induced O(2) evolution from H(2)O promoted by Ru(II) PNN complex: A DFT study.
26. Why iron? A spin-polarized conceptual density functional theory study on metal-binding specificity of porphyrin.
27. Nonadiabatic histidine dissociation of hexacoordinate heme in neuroglobin protein.
28. Resonance Raman intensity analysis of the excited-state proton-transfer dynamics of 2-hydroxybenzaldehyde in the charge-transfer/proton-transfer absorption band.
29. Insights into mechanistic photodissociation of acetyl chloride by ab initio calculations and molecular dynamics simulations.
30. Structures and cis-to-trans photoisomerization of hexafluoro-1,3-butadiene radical cation: electron spin resonance and computational studies.
31. Water-assisted transamination of glycine and formaldehyde.
32. Combined CASSCF and MR-CI study on photoinduced dissociation and isomerization of acryloyl chloride.
33. Solvent effects on the photodissociation of formic acid: a theoretical study.
34. Insights into the photochemical processes of ClC(O)SCl from ab initio calculations.
35. Theoretical studies of the photochemical dynamics of acetylacetone: isomerzation, dissociation, and dehydration reactions.
36. Insights into photodissociation dynamics of propionyl chloride from ab initio calculations and molecular dynamics simulations.
37. Probing photophysical and photochemical processes of benzoic acid from ab initio calculations.
38. Theoretical studies of proton-transfer reactions of 2-hydroxypyridine--(H2O)n (n = 0-2) in the ground and excited states.
39. Striving to understand the photophysics and photochemistry of thiophosgene: a combined CASSCF and MR-CI study.
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