214 results on '"Kuo, Jer-Lai"'
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2. A first-principles exploration of the conformational space of neutral and sodiated di-saccharides assisted by semi-empirical methods and neural network potentials
3. Searching low-energy conformers of neutral and protonated di-, tri-, and tetra-glycine using first-principles accuracy assisted by the use of neural network potentials
4. Structures of (Pyrazine)2 and (Pyrazine)(Benzene) Dimers Investigated with Infrared–Vacuum Ultraviolet Spectroscopy and Quantum-Chemical Calculations: Competition among π–π, CH···π, and CH···N Interactions
5. Guest Editorial
6. A first-principles exploration of the conformational space of sodiated pyranose assisted by neural network potentials
7. A self-adapting first-principles exploration on the dissociation mechanism in sodiated aldohexose pyranoses assisted with neural network potentials
8. Electronic properties of 3 d transition metal dihalide monolayers predicted by DFT methods: Is there a pattern or are the results random?
9. Why is the “Donor-Acceptor” Stretching a sine qua non in Understanding the Vibrational Signatures of Ionic Hydrogen Bonds?
10. Mechanistic Insight on the Stability of Ether and Fluorinated Ether Solvent-Based Lithium Bis(fluoromethanesulfonyl) Electrolytes near Li Metal Surface
11. Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers
12. Anharmonic IR spectra of solvated ammonium and aminium ions: resemblance between water and bisulfate solvations
13. Capturing the potential energy landscape of large size molecular clusters from atomic interactions up to a 4-body system using deep learning
14. Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks
15. Hydrogen roles approaching ideal electrical and optical properties for undoped and Al doped ZnO thin films
16. Is Dissociation of HCl in DMSO Clusters Bistable?
17. Structural and vibrational characterization of HCO+ and Rg–HCO+, Rg = {He, Ne, Ar, Kr, and Xe}
18. Mechanistic Insight on the Solid Electrolyte Interphase (SEI) Formed By a Superconcentrated [Li][TFSI] in Acetonitrile Electrolyte Near Lithium Metal
19. Proton Quantum Confinement on Symmetric Dimers of Ammonia and Lower Amine Homologs
20. Infrared–vacuum ultraviolet spectroscopy of the C H stretching vibrations of jet‐cooled aromatic azine molecules and the anharmonic analysis
21. Structures of Pyridine–Water Clusters Studied with Infrared–Vacuum Ultraviolet Spectroscopy
22. Infrared Spectroscopy and Anharmonic Vibrational Analysis of (H2O–Krn)+ (n = 1–3): Hemibond Formation of the Water Radical Cation
23. Understanding Fermi resonances behind the complex vibrational spectra of the methyl groups in simple alcohol, thiol, and their ethers
24. AB INITIO STUDY ON THE VIBRATIONAL SIGNATURES OF ArnH+ (n=2-3)
25. INFRARED SPECTROSCOPY OF [H2O-(Kr)n]+ (n=1-3): HEMIBOND FORMATION WITH WATER
26. Is Dissociation of HCl in DMSO Clusters Bistable?
27. Is Dissociation of HCl in DMSO Clusters Bistable?
28. Disentangling the Complex Vibrational Spectra of Hydrogen-Bonded Clusters of 2-Pyridone with Ab Initio Structural Search and Anharmonic Analysis
29. Fermi resonance switching in KrH+Rg and XeH+Rg (Rg = Ne, Ar, Kr, and Xe)
30. Hydrogen enhancing Ga doping efficiency and electron mobility in high-performance transparent conducting Ga-doped ZnO films
31. Vibrational Signature of Dynamic Coupling of a Strong Hydrogen Bond
32. Anharmonic Coupling Revealed by the Vibrational Spectra of Solvated Protonated Methanol: Fermi Resonance, Combination Bands, and Isotope Effect
33. Understanding Fermi resonances in the complex vibrational spectra of the methyl groups in methylamines
34. Dipole moment enhanced π–π stacking in fluorophenylacetylenes is carried over from gas-phase dimers to crystal structures propagated through liquid like clusters
35. An ab initio anharmonic approach to IR, Raman and SFG spectra of the solvated methylammonium ion
36. A decomposition mechanism for Mn2(DSBDC) metal–organic frameworks in the presence of water molecules
37. Lithium and sodium intercalation in a 2D NbSe2bilayer-stacked homostructure: comparative study of ionic adsorption and diffusion behavior
38. Deconstructing Vibrational Motions on the Potential Energy Surfaces of Hydrogen-Bonded Complexes
39. Size of the hydrogen bond network in liquid methanol: a quantum cluster equilibrium model with extensive structure search
40. Collision-induced dissociation of xylose and its applications in linkage and anomericity identification
41. Mechanistic Insight on the Formation of a Solid Electrolyte Interphase (SEI) by an Acetonitrile-Based Superconcentrated [Li][TFSI] Electrolyte near Lithium Metal
42. Unveiling the crystallographic facet dependence of the photoelectrochemical glycerol oxidation on bismuth vanadate
43. Strong Fermi Resonance Associated with Proton Motions Revealed by Vibrational Spectra of Asymmetric Proton‐Bound Dimers
44. Strong Fermi Resonance Associated with Proton Motions Revealed by Vibrational Spectra of Asymmetric Proton‐Bound Dimers
45. Vibrational spectroscopic signatures of hydrogen bond induced NH stretch–bend Fermi-resonance in amines: The methylamine clusters and other N–H⋯N hydrogen-bonded complexes
46. Vibrational Coupling in Solvated H3O+: Interplay between Fermi Resonance and Combination Band
47. Structure and Vibrational Spectra of ArnH+ (n = 2–3)
48. AB INITIO STUDY ON THE VIBRATIONAL SIGNATURES OF ArnH+ (n=2-3)
49. VIBRATIONAL SPECTRA OF H3O+...Xn: INTERPLAY BETWEEN FERMI RESONANCE AND COMBINATION BAND
50. INFRARED SPECTROSCOPY OF [H2O-(Kr)n]+ (n=1-3): HEMIBOND FORMATION WITH WATER
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