basis set - Globe Thesis

Keyword [basis set] Result: 1 - 19 \| Page: 1 of 1
1.	Theoretical Investigations On The Intermolecular Interactions Among Some Compounds
2.	Study On The Nature Of Some Intermolecular Interactions
3.	Co And Supercritical Co <sub> 2 </ Sub> Passivation Of Uranium Metal, Atomic And Molecular Mechanism
4.	Theoretical Investigation On Photo-induced Electron Transfer And Influence Of The Solvent Effect On The Charge-separated Excited State
5.	Studies On The Thermodynamic Properties Of Compounds: Langbeinite-Type Double Sulfate Salts, Maleic Acid Complexes, Ethane And Ethyl Radical
6.	Basis Set Effects In Nonlinear Optics Property Calculations
7.	Quantum Chemical Computation Of Intermolecular Interactions Of Coal Supramolecular Molecules
8.	Density Functional Theory Study On Porphyrin Derivates
9.	Theoretical Studies On The Nonlinear Optical Properties Of Three Types Organic Complexes
10.	The Theoretical Investigation Of Several Novel Noncovalent Bond Interactions
11.	Density Functional Theory Study On The Structure And Properties Of Porphyrin Compounds
12.	Evaluation Of CBS Extrapolation Approaches And Novel Extrapolation Approaches Using NZaP Basis Set
13.	The Construction Of Potential Energy Surface And Theoretical Study Of Dynamics For The Reaction System Of Metals Hydride
14.	Computational studies of reactions involving 1st, 2nd and 3rd row elements and the performance of theory
15.	Ab initio and DFT calculations of TNT and its interaction with clay minerals: Changes on TNT spectroscopic signature
16.	Semiempirical quantum chemistry: AM1 and PM3 parameterization of new atom types and small basis set density functional thermochemistry
17.	Experimental and computational bonding study: I. Solid state materials. II. Gas-phse thermochemistry of main-group halides
18.	Development and application of ab initio calculations. I. Projected frequencies. II. Organic and inorganic reactive systems
19.	Accurate And Rapid Evaluation Of The Many-body Contributions To The Intermolecular Interactions In Water Clusters
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