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Showing 1 to 13 of 13 for “"reaction barrier"”.
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Computational approaches to understand the atomistic drivers of enzyme catalysis
Enzymes readily perform chemical reactions several orders of magnitude faster than their uncatalyzed versions in ambient conditions with high specificity, making them attractive design targets for industrial purposes. Traditionally, enzyme reactivity has been contextualized through transition-state …
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Investigation of the Pressure Dependence of SO3 Formation
… kinetics of the pressure dependent O + SO2 + Ar reaction have been investigated using laser photolysis resonance fluorescence at temperatures of 289 K, 399 K, 581 K, 699 K, 842 K and 1040 K and at pressures from 30-665 torr. Falloff was observed for the first time in the pressure dependence. …
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Computational Studies Of Enzymatic Reactions And Inorganic Compounds
… results in studying a variety of chemical reactions. However, the current computing resources limits its use in large-size systems such as enzymes. Compared to QM, Molecular Mechanics (MM) have an advantage in computing time but disadvantage in accuracy, and MM cannot be used in reactions …
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Experimental Adsorption and Reaction Studies on Transition Metal Oxides Compared to DFT Simulations
… is the rate-limiting step, and has an activation barrier of 135±2 kJ/mol. DFT simulations showed that PBE gives reasonable prediction of the adsorption sites for CH3- fragments in accordance with XPS spectra, while PBE+U did not. Both PBE and PBE+U failed to predict the correct adsorption sites …
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OXIDATION AND REDUCTION SYNTHESIS OF SURFACE ENHANCED TITANIUM-BASED ELECTRODES FOR ELECTROLYTIC CAPACITORS
… chloride as a catalyst for dissolving CaO reaction barrier. The dielectric properties of subsequently formed anodic oxide films on these electrodes depend on retained alkali-earth element in the reduced titanium or partially reduced titanate oxides. Both CaTiO3-x and SrTiO3-x formed during …
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Enabling Accurate and High-Throughput Kinetics Predictions via Message Passing Neural Networks
… estimates for kinetic properties, namely reaction barrier heights and reaction energies, are essential for developing kinetic mechanisms, predicting reaction outcomes, and optimizing chemical processes. While ab initio methods, such as quantum chemistry, can be incredibly useful for …
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Experimental and theoretical investigation of indium phosphide quantum dot growth mechanisms
… were used without any prior assumptions on reaction pathways. Simulations showed that small clusters with indium-rich surfaces form in the early-stage QD growth. In and P precursors have different roles, with P precursors controlling the reaction energy, and In precursors determining the …
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Accurate Calculations of Molecular Properties with Explicitly Correlated Methods
… chemical reactivity. The reference data include reaction barrier heights, electronic reaction energies, atomization energies, and enthalpies of formation from the following sources: (1) the DBH24/08 database of 22 reaction barriers (Truhlar et al., J. Chem. Theory Comput., 2007, 3, 569.), (2) the …
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Insights into correlated electron systems from first-principles quantum Monte Carlo
… first-principles approaches. For chemical reactions, FN-DMC can provide reaction barrier estimates that have reached ``chemical accuracy,'' the accuracy threshold to predict room-temperature chemistry measurements. For the iron-based superconductor, FeSe, I report on quantum Monte Carlo …
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Improving first principles-based methods for correlated materials modeling
… of electronic correlation also leads to reaction barrier height underestimation and unbound anions. Hybrid approximations and Hubbard-model based correction functionals added to conventional semi-local xc approximations (e.g., DFT+U) offer potential solutions, but either at the expense of …
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Understanding Heterogenous Catalysis on Zeolites and Manganese Oxides
… aiming to understand heterogenous catalytic reactions over zeolites and two different octahedral manganese oxides. <br/><br/>To further understand shape-selectivity in zeolites, a complete free energy profile for different chain-sized alkynes in Cu-SSZ-13 was studied, using DFT and biased MD …
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Quantum Perspectives on Physical and Inorganic Chemistry
… approach, ccCA) for the prediction of classical barrier heights. Modeling the pyrazolate photophysics indicates a significant geometric distortion upon excitation and the impact of both metal identity and substituents on the pyrazolates, pointing to ways in which these systems may be used to …