Browsing by Subject "Computational Chemistry"
Now showing items 1-7 of 7
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(2021-04-26)With the rapid development of computing technologies and the continuous improvements in quantum mechanical methods, modern computational chemistry has emerged as an indispensable tool in predicting transition-metal mechanisms ...
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(2017-12-08)Hydrogenases are enzymes capable of catalyzing, reversibly, coupling of protons and electrons into dihydrogen. The active sites of both [NiFe]- and [FeFe]-hydrogenases feature a M₂S₂ core, where two first-row transition ...
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Computational Studies of the Electronic Structures and Mechanisms of Late Transition Metal Systems (2013-08-27)Late transition metal species are heavily studied because of their diverse applications in industrial, synthetic, and biological processes. Transition metals can alter the thermodynamic aspects of a reaction by creating ...
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Physical, Chemical, and Reactivity Behavior of Materials and Processes of Lithium Sulfur Batteries (2021-03-01)In the field of energy storage, there are many possible battery systems each with different chemistries and characteristics. The current gold standard battery of rechargeable battery technology is the lithium-ion battery ...
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(Texas A&M University, 2004-09-30)Under certain conditions, reactive chemicals may proceed into uncontrolled chemical reaction pathways with rapid and significant increases in temperature, pressure, and/or gas evolution. Reactive chemicals have been ...
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(2015-12-16)Reactive chemical hazards have been a significant concern in the chemical process industries. Reactive chemicals have caused many catastrophic disasters in industries that deal with the storage, handling or manufacturing ...
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(2011-10-21)Reactive chemicals are presented widely in the chemical and petrochemical process industry. Their chemical reactivity hazards have posed a significant challenge to the industries of manufacturing, storage and transportation. ...