325 results on '"Wai-Kee Li"'
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2. Heats of formation for the azine series: A Gaussian-3 study
3. The α-effect exhibited in gas-phase SN2@N and SN2@C reactions.
4. Computational study on the molecular inclusion of andrographolide by cyclodextrin.
5. G3(MP2) study of the C3H60(super +.) isomers fragmented from 1,4-dioxane(super +.)
6. Alkane eliminations of (CH (sub)3) (sub)2 (C (sub)2 H (sub)5)CO (super)- and (i-Pr)(C (sub)2 H (sub)5) (sub)2 CO (super)-
7. Theoretical study on the low-energy and high-energy conformers of the three isomers of 1,4-difluorobutadiene
8. Experimental and theoretical studies of the VUV photoionization of chloropropylene oxide
9. Intramolecular proton transfer in the tautomers of C8 oxidative adenine: a DFT study
10. A theoretical study of the different conformations of N,N,N',N'-tetramethylethylenediamine
11. A vacuum ultraviolet photoionization mass spectrometric study of propylene oxide in the photon energy region of 10-40 eV
12. Metal Clusters: Bonding and Reactivity
13. Atomic Orbitals
14. Transition Metal Chemistry
15. Crystal Structure
16. Vibrational Spectroscopy
17. Molecular Geometry and Bonding
18. Crystal Field Theory
19. Bioinorganic Chemistry
20. Molecular Symmetry
21. Problems in Structural Inorganic Chemistry
22. Introductory Quantum Chemistry
23. Electronic States and Configurations of Atoms and Molecules
24. Problems in Structural Inorganic Chemistry
25. A Method for Calculating the Heats of Formation of Medium-Sized and Large-Sized Molecules
26. Concerted or Stepwise Mechanism? New Insight into the Water-Mediated Neutral Hydrolysis of Carbonyl Sulfide
27. Theoretical prediction of the ionization energies of the C4H7 radicals: 1-Methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals.
28. A 193 nm laser photofragmentation time-of-flight mass spectrometric study of chloroiodomethane.
29. Vacuum ultraviolet laser pulsed field ionization photoelectron study of trans-2-butene.
30. The α-effect exhibited in gas-phase SN2@N and SN2@C reactions
31. Enhanced reactivity of RC[triple bond]C[Z.sup.-] (R = H and Cl; Z = O, S, and Se) and the influence of leaving group on the [alpha]-effect in the E2 reactions
32. Cooperative effect of solvent in the neutral hydration of ketenimine: an ab initio study using the hybrid cluster/continuum model
33. Structures and properties of closed ladderanes [C.sub.24][H.sub.24], laddersilanes [Si.sub.24][H.sub.24], and their nitrogen-containing isoelectronic equivalents: a G3(MP2) investigation
34. Exotic Clusters Formed by Electrons and Positrons: Approximate Calculations of Binding Energies and Bonding Capabilities of Positronium Atom and Dipositronium and Positronium Hydride Molecules Based on Their Hydrogen Analogs
35. Exploring the Reactivity Trends in the E2 and SN2 Reactions of X(-) + CH3CH2Cl (X = F, Cl, Br, HO, HS, HSe, NH2 PH2, AsH2, CH3, SiH3, and GeH3)
36. Doping Effects on Structural and Electronic Properties of Ladderanes and Ladder Polysilanes: A Density Functional Theory Investigation
37. The Scales of Time, Length, Mass, Energy, and Other Fundamental Physical Quantities in the Atomic World and the Use of Atomic Units in Quantum Mechanical Calculations
38. AB INITIOCOMPUTATIONAL INVESTIGATIONS ON THE GAS-PHASE HOMODIMERIZATION AND KETO-ENOL TAUTOMERISM OF THE MONOCHALCOGENOCARBOXYLIC ACIDS<font>CH3C(=O)XH (X = S, Se, Te)</font>
39. Discovery of singlet diradicals: theoretical study on the cage species [C.sub.14][N.sub.12]-[H.sub.6] and its six derivatives
40. Enhanced Reactivity of RC≡CZ− (R = H and Cl; Z = O, S, and Se) and the Influence of Leaving Group on the α-Effect in the E2 Reactions
41. Theoretical study on the role of cooperative solvent molecules in the neutral hydrolysis of ketene
42. Vacuum ultraviolet photoionization mass spectrometric study of ethylenediamine
43. Theoretical calculations of structures and properties of one-dimensional silicon-based nanomaterials: Particularities and peculiarities of silicon and silicon-containing nanowires and nanotubes
44. Theoretical study of the Diels-Alder reactions between singlet ((super 1)delta(sub g)) oxygen and acenes
45. A vacuum ultraviolet photoionization mass spectrometric study of acetone
46. Computational study on the molecular inclusion of andrographolide by cyclodextrin
47. Tri-s-triazine and its nitrogen isoelectronic equivalents: An ab initio study
48. A theoretical study of the reaction of GeH2 with CO2 and the dissociation paths of the reaction products
49. Theoretical investigation on carbon-centered tri-s-tetrazine and its 10 derivatives
50. Discovery of Singlet Diradicals: Theoretical Study on the Cage Species C14N12−H6 and Its Six Derivatives
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