Global ETD Search

391	An Ab-Initio Study on the Chemical Modification of Raman Spectra of Organic Adsorbates on Semiconductor Surfaces Kuhlman, Andrew 03 July 2014 (has links) No description available. Physics Raman Spectroscopy Density of States Density Functional Theory Band Structure Raman Enhancement
392	Toward an Equation of State for Biosurfactants Ghobadi Fomeshi, Ahmadreza 17 September 2014 (has links) No description available. Chemical Engineering
393	Raman Spectroscopy View on the Electric-Field-Tuned Molecule-Semiconductor Interface Coupling Hilty, Floyd W., III 04 May 2015 (has links) No description available. Physics Materials Science
394	The Effect of Metal Containing Ligands on The Metal-Metal Quadruple Bond: Structure, Synthesis, And Photophysics Durr, Christopher Blair 27 May 2015 (has links) No description available. Chemistry Chemistry Metal-Metal Bonding Crystallography Photovoltaics Inorganic Synthesis Density Functional Theory
395	Understanding Electrochemical Interface Properties by Comprehensive Self-Consistent Density Functional Theory Zhao, Meng 02 June 2017 (has links) No description available. Chemistry density functional theory electrocatalysis electrochemical surface properties surface reversible potentials pH effects
396	DENSITY FUNCTIONAL STUDY OF CLASSICAL LIQUIDS VALERA, MANUEL ANTONIO 27 September 2002 (has links) No description available. Physics, Condensed Matter density functional theory simple liquids hard spheres glasses soft spheres
397	A Comparison of Calculation by Real-Time and by Linear-Response Time-Dependent Density Functional Theory in the Regime of Linear Optical Response Zhu, Ying 23 September 2016 (has links) No description available. Physical Chemistry RT-TDDFT
398	Full and half sandwich compounds of dimolybdenum and ditungsten Hollandsworth, Carl B. 12 October 2004 (has links) No description available. Chemistry, Inorganic tungsten molybdenum ditungsten dimolybdenum DFT density functional theory sandwich COT cyclooctatetraene benzene
399	APPLICATION OF COMPUTATIONAL METHODS TO THE STUDY OF ORGANIC MACROMOLECULES AND BIOMOLECULES: STRUCTURE AND MECHANISTIC INSIGHTS IN LARGER CHEMICAL SYSTEMS Sanan, Toby T. 03 September 2010 (has links) No description available. Chemistry Computational Chemistry Density Functional Theory Reaction Mechanisms Cytochrome P450 Oxidative Dehalogenation Yttrium Human Paraoxonase Bioscavanger
400	Accurate Calculations of Nonlinear Optical Properties Using Finite Field Methods Mohammed, Ahmed A. K. 11 1900 (has links) Molecular nonlinear optical (NLO) properties are extensively studied using both theory and experiment because of their use in myriad applications. Experimental measurements of the most interesting molecules’ NLO properties are difficult, so experimental data for molecules with desirable NLO properties is scarce. Theoretical tools don’t suffer from the same limitations and can provide significant insights into the physico-chemical phenomena underlying the nonlinear responses, can help in interpreting response behaviour of molecules, and can guide design the materials with desirable response properties. Here, I present my work on developing methods for accurately calculating the NLO properties of molecules using the finite field (FF) approach. The first chapter provides a background for the finite field and electronic structure methods used in this dissertation. Chapter two is a thorough investigation of the finite field method. The limitations of the method are highlighted and the optimal conditions for overcoming its drawbacks and obtaining meaningful and accurate results are described. Chapter three presents the first systematic study of the dependence of optimal field strengths on molecular descriptors. The first protocol for predicting the optimal field for the second hyperpolarizability is presented and successfully tested, and the dependence of the optimal field strength for the first hyperpolarizability on the molecular structure is investigated. Chapter four is an assessment of various DFT functionals in calculating the second hyperpolarizabilities of organic molecules and oligomers. This study shows the limitations of conventional DFT methods and the importance of electron correlation to response properties. In chapter five we present a new method of calculating NLO properties using a rational function model that is shown to be more robust and have lower computational cost than the traditional Taylor expansion. Finally, chapter six includes a summary of the thesis and an overview of future work. / Thesis / Doctor of Philosophy (PhD) nonlinear optical properties finite field density functional theory polarizability hyperpolarizability error reduction Richardson extrapolation Rational functions

Search results