Density functional theory - Globe Thesis

Keyword [Density functional theory] Result: 61 - 80 \| Page: 4 of 10
61.	Theoretical Studies Of Molecular Adsorption On Nano-Systems And Surfaces
62.	Computer Simulation Of Complex System
63.	Design And Synthesis, Catalytic Performance And Computer Simulation Of Layered Double Hydroxides
64.	First Principles Studies On Surfaces
65.	First Principles Studies On Some Nano-Materials
66.	Density Functional Theory Studies On The Niobium,Rhodium Clusters And Their Reactive Mechanisms With Small Molecules In The Gas Phase
67.	The Chemical Modification Of The Si(111)-7×7 Surface By XH_n (X=N, P, O, And S) Molecules
68.	First-principles Investigation On The Properties Of Nanodiamond, Carbon Nanotube And Graphene
69.	Theoretical Studies Of The Functionalized One-dimensional Nanotubes
70.	First-Principles Study On The Structures And Properties Of Perovskite Manganese Oxides
71.	First-principles Studies Of Low Dimensional Materials
72.	Study On The Endohedral NMR And [2+3] Reaction Mecahnisms Of Fullerenes
73.	Density Functional Theory Study Of Small Gas Molecules Dissociative Chemisorption On Transition Metal Catalysts
74.	First-principles Studies For The Adsorption Of Sulfur And CO On Transition Metal Surfaces
75.	Accurate Prediction Of Absorption Energies Of Small Organic Molecules: Neural Network And Support Vector Machine Methods
76.	The Density Functional Study On Electronic Properties Of Linquist-, And Keggin-Polyoxometalates And Derivatives
77.	Theoretical Study On The NLO Properties Of New Types Of Conjugated Molecules (Including Rubrene And Open-Cage Fullerene Derivatives)
78.	The Theoretical Study On Structures And Stabilities Of Derivatives Of Smaller Fullerenes And Quasi-Fullerenes
79.	Density Functional Calculations On Selected Bio-Related Systems
80.	Experimental And Theoretical Studies On Thermal Hazards Of Toluene Nitrations
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