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321	Earth Abundant Transition Metal Catalysts for Activation and Functionalization of Light Hydrocarbons Grumbles, William M 08 1900 (has links) Light hydrocarbons activations, functionalization, and reactions have been a subjects of catalysis research for decades but dominated by the rarer and more expensive noble metals. Switching over to using the more earth abundant third row transition metals could be more economical and less toxic but come with their own challenges. Their use as catalysts with light hydrocarbons could be employed better utilize and more efficiently use our hydrocarbon resources that the world still depends on. Catalysis Activation Functionalization Organometallics Transition Metals DFT Chemistry, Inorganic
322	PHOTOPHYSICAL PROPERTIES OF METALLONAPHTHALOCYANINES: EXPERIMENTAL AND THEORETICAL INVESTIGATIONS Soldatova, Alexandra V. 06 November 2006 (has links) No description available. Naphthalocyanines ultrafast spectrometry DFT/TDDFT silent states central metal effect
323	The Photophysical Behavior of Aryl-diphosphenes and Aryl-phosphaalkenes: A Theoretical Study Payton, John L., PhD 17 May 2010 (has links) No description available. Chemistry Physics
324	First-Principles Calculation of Defect Energies in ZnO and Related Materials Boonchun, Adisak 30 August 2011 (has links) No description available. Physics DFT LMTO DFPT GW approximation ZnO LiGaO2
325	A Theoretical Study for the Reactivation of O<sub>2</sub> Inhibited [Fe-Fe]-hydrogenase Motiu, Stefan January 2008 (has links) No description available. Chemistry Hydrogenase Reactivation H-cluster DFT ONIOM Residues
326	First-Principles Study of Ethanol and Methanol Steam Reforming on Co-based Materials Luo, Wenjia 22 May 2015 (has links) No description available. Chemical Engineering DFT Heterogeneous Catalysis Steam Reforming Cobalt Cobalt Oxide
327	Computational Modeling of SCMTR: A Synthetic Anion Channel Burkhardt, Jonathan B. 12 September 2013 (has links) No description available. Chemical Engineering Computational Chemistry Anion Channel DFT Molecular Dynamics
328	Analysis of Urea Electrolysis for Generation of Hydrogen Singh, Deepika January 2009 (has links) No description available. Chemical Engineering Urea Electrolysis Catalysis NiOOH electrode DFT Calculations
329	Studies on π-extended helicenes / π拡張ヘリセンに関する諸研究 Nakakuki, Yusuke 23 March 2022 (has links) 京都大学 / 新制・課程博士 / 博士(工学) / 甲第23927号 / 工博第5014号 / 新制\|\|工\|\|1783(附属図書館) / 京都大学大学院工学研究科合成・生物化学専攻 / (主査)教授松田建児, 教授杉野目道紀, 教授生越友樹 / 学位規則第4条第1項該当 / Doctor of Philosophy (Engineering) / Kyoto University / DGAM Helical structure Polycyclic aromatic hydrocarbon Chiroptical properties DFT calculation 500
330	Quantum Chemical Studies of Enantioselective Organocatalytic Reactions Hammar, Peter January 2008 (has links) Density Functional Theory is used in order to shed light on the reaction mechanisms and the origins of stereoselectivity in enantioselective organocatalytic reactions. The reactions investigated are the dipeptide-catalyzed aldol reaction, the cinchona thiourea-catalyzed nitroaldol reaction and the prolinol derivative-catalyzed hydrophosphination reaction. We can justify the stereoselectivity in the reactions from the energies arising from different interactions in the transition states. The major contributions to the energy differences are found to be hydrogen bond-type attractions and steric repulsions. This knowledge will be useful in the design of improved catalysts as well as general understanding of the basis of selection in other reactions. / QC 20101111 DFT enantioselective asymmetric organocatalysis Theoretical Chemistry Teoretisk kemi

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