Browsing by Subject "Density Functional Theory"
Now showing items 1-11 of 11
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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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(2021-08-18)Enzymes have evolved to perform specific functions with high efficiency and selectivity. It is estimated that approximately a quarter to a third of all proteins contain an essential metallic cofactor that enables catalysis ...
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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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(Texas A&M University, 2005-08-29)The correlation between NMR chemical shifts of interstitial atoms and electronic structures of boron- and carbon-centered hexazirconium halide clusters was investigated by density functional theory (DFT) calculation. The ...
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(2014-11-07)The catalytic growth of single-walled carbon nanotubes (SWCNTs) is studied using reactive molecular dynamics (RMD) simulations and density functional theory (DFT) calculations. Computational calculations are performed in ...
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(2013-08-05)Computational techniques based on density functional theory (DFT) and experimental methods based on electrochemistry (EC), electrochemical scanning tunneling microscopy (EC-STM), and high-resolution electron energy loss ...
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(2018-07-31)The precipitation of various organic and inorganic products on the Li-metal anode surface, due to electrolyte decomposition, produces a solid-electrolyte interphase (SEI) that controls the battery`s performance. The initial ...
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(2022-12-12)Janus two-dimensional (2D) materials exhibit rich physical properties and novel fundamental effects. The recent discovery and synthesis of MA2Z4 2D materials prompt further exploration of a new family of van der Waals ...
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(2010-07-14)The electronic structures and reaction mechanisms of transition-metal complexes can be calculated accurately by density functional theory (DFT) in cooperation with the continuum solvation model. The palladium catalyzed ...
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(2009-05-15)The behavior of dense colloidal fluids near surfaces can now be probed in great detail with experimental techniques like video and confocal microscopy. In fact we are approaching a point where quantitative comparisons of ...