ab initio calculations - Globe Thesis

Keyword [ab initio calculations] Result: 21 - 40 \| Page: 2 of 3
21.	Syntheses,Structure And Magnetic Properties Of Lanthanide-Based Single-Molecule Magnets Constructed From Alkylol-Amines-Based Schiff-base Ligands
22.	Design And Optimization Of （Co,Fe）₂-Based Heusler Alloys For Spintronic Applications
23.	Superconductivity In Two-dimensional Borides:Ab Initio Calculations
24.	Vibrational spectrum, ab initio calculations, conformational stabilities and assignment of fundamentals of small flexible molecules
25.	Investigation on the mechanism of wear of single crystal diamond tool in nanometric cutting of iron using molecular dynamics (MD) and the development of generalized potential energy surfaces (GPES) based on ab initio calculations
26.	Ab initio calculations for transition metal clusters
27.	Raman and infrared spectra, conformational stability, normal coordinate analysis, vibrational assignment and ab initio calculations of some silicon or germanium containing compounds
28.	Ab initio energy calculations and frontier orbital evaluation of rhodomyrtoxin B with the guanine-cytosine DNA base pair
29.	Ab initio calculations of mechanical, thermodynamic and electronic structure properties of mullite, iota-alumina and boron carbide
30.	Ab initio calculations of optical constants from ultraviolet to X-rays
31.	Semi-empirical molecular orbital methods and ab initio calculations in dye chemistry: Computational studies towards the design and synthesis of organic pigments
32.	Investigation of cadmium and zinc complexes using solid-state NMR and ab initio calculations
33.	Conformational studies by infrared and Raman spectroscopy, supported by ab initio calculations, of some unsaturated organic molecules
34.	Methodology for ab initio calculations of spin-coupled transition metal clusters
35.	The theoretical determination of rate constants and thermochemical properties of small boron and nitrogen compounds
36.	Development and application of ab initio calculations. I. Projected frequencies. II. Organic and inorganic reactive systems
37.	Ab initio calculations of nuclear shielding tensors in small molecules and their interpretation using natural chemical shielding analysi
38.	Raman and infrared spectra, conformational stability, barriers to internal rotation, ab initio calculations, and vibrational assignments of some halopropenes and substituted dimethyl ether molecules
39.	Ab initio calculations in heterogeneous and homogeneous catalysis: I. Methanol to gasoline with ZSM-5. II. Carbonyl ligand effects on metal-metal bonds
40.	Ab initio calculations performed on carbon monoxide adsorption on the iron(100) surface and complementing theoretical techniques
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