133 results on '"Sun, Chia-Chung"'
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2. Structural and Dynamic Basis of Human Cytochrome P450 7B1: A Survey of Substrate Selectivity and Major Active Site Access Channels
3. A CASSCF/CASPT2 study on the low‐lying electronic states of the CH3SS and its cation
4. Direct ab initio dynamics study of the reaction of C2(A3Πu) with CH4
5. The lithium‐orientation effect on the hyperpolarizability in the short zigzag‐edged monolithiated aza‐Möbius graphene ribbon [2,7] isomers
6. Alkali metal atom-aromatic ring: A novel interaction mode realizes large first hyperpolarizabilities of M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene)
7. Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2@C60F60 systems
8. Exceptionally Large Second‐Order Nonlinear Optical Response in Donor–Graphene Nanoribbon–Acceptor Systems
9. Structural, electronic, and optical properties of doubly ortho-linked quinoxaline/diphenylfluorene hybrids
10. Theoretical Investigation of the Interaction between Carbon Monoxide and Carbon Nanotubes with Single-Vacancy Defects
11. Theoretical Investigation on the Origin of Yellow-Green Firefly Bioluminescence by Time-Dependent Density Functional Theory
12. Excess electron is trapped in a large single molecular cage C60F60
13. Theoretical study of one‐ and two‐photon absorption properties of expanded donor–acceptor calix[4]arenes
14. Theoretical studies on the electronic and optical properties of arene-versusfluoroarene-thiophene co-oligomer
15. Lie algebra and molecular shell model. II
16. Lie algebra and molecular shell model. I
17. The projection operators of SU(2) and the Sanibel coefficients
18. Direct dynamic study on the hydrogen abstraction reaction of H2CO with NCO
19. Conformational transition pathway in the allosteric process of calcium-induced recoverin: Molecular dynamics simulations
20. CH3NHNH2 + OH reaction: Mechanism and dynamics studies
21. Novel metal-[metal oxide]-nonmetal sandwich-like superalkali compounds Li3OMC5H5(M = Be, Mg, and Ca): How to increase the aromaticity of Li3+ring?
22. Structural, electronic, and optical properties of phenol-pyridyl boron complexes for light-emitting diodes
23. ChemInform Abstract: Theoretical Study on (Al2O3)n(n = 1-10 and 30) Fullerenes and H2Adsorption Properties.
24. Theoretical Study on a Class of Organometallic Complexes Based on All‐Metal Aromatic Ga3– Through Sandwiching Stabilization
25. C68 Fullerene Isomers, Anions, and their Metallofullerenes: Charge‐Stabilizing Different Isomers
26. A barrier-free atomic radical-molecule reaction: N (2D) NO2 (2A1) mechanistic study
27. Theoretical elucidation of the rhodium-catalyzed [4 + 2] annulation reactions
28. ChemInform Abstract: Theoretical Study on the Assembly and Stabilization of a Magic Cluster Al4N-
29. Evidence for d-Orbital Aromaticity in Sn- and Pb-Based Clusters: Is Sn2-12 Aromatic?
30. Structures and Electronic Properties of C56Cl8 and C56Cl10 Fullerene Compounds
31. Structures and Electronic Properties of Al7X0,- and Al13X1,2,12- Clusters with X: F, Cl, and Br
32. Sandwich-Like Compounds Based on the All-Metal Aromatic Unit Al42- and the Main-Group Metals M (M: Li, Na, K, Be, Mg, Ca)
33. Structures, Stabilities, and Electronic and Optical Properties of C58 Fullerene Isomers, Ions, and Metallofullerenes
34. Theoretical Studies of the Electronic Structure and Spectroscopic Properties of [Ru(Htcterpy)(NCS)3]3–
35. Sandwich-like Compounds Based on the All-Metal Aromatic Unit Al42− and the Main-Group Metals M (M=Li, Na, K, Be, Mg, Ca)
36. Structural and electronic properties of boron‐doped lithium clusters: Ab initio and DFT studies
37. Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity
38. Theoretical study on the methyl radical with chlorinated methyl radicals CH3−nCln (n = 1, 2, 3) and CCl2
39. Theoretical study and rate constant calculation for reaction of CF3CH2OH with OH
40. Theoretical study on AlnO2 (n = 1–10) clusters and O2 adsorption on the Al(111) surface
41. Design of the Sandwich-like Compounds Based on the All-Metal Aromatic Unit Al3−
42. Extraordinary superatom containing double shell nucleus: Li(HF)3Li connected mainly by intermolecular interactions
43. Theoretical study of the Si2NO potential energy surface
44. Ab initio studies on isomers of macropolyhedral borane ions [B20H18]n (n = 0, –2, –4)
45. Theoretical Dynamic Studies on the Reaction of CH3C(O)CH3−nFn with the Hydroxyl Radical and the Chlorine Atom
46. A Theoretical Study on Structures, Bonding Energies and Aromaticity of Two New Series of Dinuclear Phosphametallocenes: (η5‐P5)MM′(η5‐P5) and (η5‐C5H5)MM′(η5‐P5) (M, M′ = Zn, Cd)
47. Novel Superalkali Superhalogen Compounds (Li3)+(SH)− (SH=LiF2, BeF3, and BF4) with Aromaticity: New Electrides and Alkalides
48. Theoretical Study of Aln and AlnO (n = 2—10) Clusters
49. Theoretical study on the mechanism of the CH2F + NO2 reaction
50. Reaction mechanism of the CCN radical with nitric oxide
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