Global ETD Search

31	Henry's law behavior and density functional theory analysis of adsorption equilibrium Schindler, Bryan Joseph. January 1900 (has links) Thesis (Ph. D. in Chemical Engineering)--Vanderbilt University, Dec. 2008. / Title from title screen. Includes bibliographical references.
32	Atomistic materials modeling of complex systems carbynes, carbon nanotube devices and bulk metallic glasses / Luo, Weiqi, January 2008 (has links) Thesis (Ph. D.)--Ohio State University, 2008. / Title from first page of PDF file. Includes bibliographical references (p. 142-155).
33	Confinement effect on semiconductor nanowires properties Nduwimana, Alexis. January 2007 (has links) Thesis (Ph.D)--Physics, Georgia Institute of Technology, 2008. / Committee Chair: Chou, Mei-Yin; Committee Member: First,Phillip; Committee Member: Gao, Jianping; Committee Member: Landman, Uzi; Committee Member: wang, Xiao-Qian.
34	Numerical integration of the electron density / El-Sherbiny, Aisha, January 2002 (has links) Thesis (M.Sc.)--Memorial University of Newfoundland, 2002. / Restricted until May 2003. Bibliography: leaves 88-91.
35	Superconducting gravimetry and earth dynamics / Abd El-Gelil, Mahmoud Salem. January 2009 (has links) Thesis (Ph.D.)--York University, 2009. Graduate Programme in Earth and Space Science. / Typescript. Includes bibliographical references (leaves 152-160). Also available on the Internet. MODE OF ACCESS via web browser by entering the following URL: http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&res_dat=xri:pqdiss&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&rft_dat=xri:pqdiss:NR51664
36	Characterization of nanoporous carbons / Nguyen, Thanh Xuan. January 2006 (has links) (PDF) Thesis (Ph.D.) - University of Queensland, 2006. / Includes bibliography.
37	Time-resolved resonance Raman and density functional theory study of the photophysical and photochemical processes involved in the photoinduced deprotection reaction of the p-hydroxyphenacyl acetate phototrigger compound and its p-hydroxyacetophenone model compound Zuo, Peng. January 2005 (has links) Thesis (Ph. D.)--University of Hong Kong, 2005. / Title proper from title frame. Also available in printed format.
38	Dynamic response of electronic systems an implementation and application of time-dependent density-functional-theory / Hatcher, Ryan M. January 2007 (has links) Thesis (Ph. D. in Physics)--Vanderbilt University, Aug. 2007. / Title from title screen. Includes bibliographical references.
39	Studies towards the development of novel multidentate ligands / Magqi, Nceba. January 2007 (has links) Thesis (M.Sc. (Chemistry)) - Rhodes University, 2007.
40	Nelokální korelace v teorii funkcionálu hustoty / Nonlocal correlation in density functional theory Hermann, Jan January 2013 (has links) e van der Waals (vdW) interactions, or dispersion forces, are crucial in many chem- ical, physical and biological processes and received much attention from developers of density functional theory (DFT) methods. e most popular non-empirical DFT method for treating vdW interactions is the vdW density functional by Dion et al. (vdW-DF). Despite its success, vdW-DF is not accurate enough for many chemical applications. Here, we investigate two possible ways how to improve its accuracy. First, we reoptimize the only weakly speci ed parameter of vdW-DF for several semi-local functionals. On the S benchmark database set, we nd that revPBE is the best performer, decreasing the error from . % to . %. Second, a system-speci c but very accurate (∼ . kcal/mol) DFT correction scheme is proposed for precise calcula- tions of adsorbent−adsorbate interactions by combining vdW-DF and the empirical DFT/CC correction scheme. e new approach is applied to small molecules (CH , CO , H , H O, N ) interacting with a quartz surface and a lamella of UTL zeolite. e very high accuracy of the new scheme and its relatively easy use and numerical stability compared to the earlier DFT/CC scheme o er a straightforward solution for obtaining reliable predictions of adsorption energies.

Search results