Pages that link to "Q57402747"

The following pages link to Parabolic tunneling calculations (Q57402747):

Displaying 34 items.

• Reaction-rate theory: fifty years after Kramers (Q21698177) (← links)
• Effects of external electric fields on double proton transfer kinetics in the formic acid dimer (Q33948034) (← links)
• Taking Ockham's razor to enzyme dynamics and catalysis (Q34256033) (← links)
• Revisiting kinetic boundary conditions at the surface of fuel droplet hydrocarbons: An atomistic computational fluid dynamics simulation (Q36928655) (← links)
• Protein dynamics and enzyme catalysis: the ghost in the machine? (Q38012191) (← links)
• VTST/MT studies of the catalytic mechanism of C-H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)-O cores based on DFT potential energy surfaces. (Q39090241) (← links)
• Impact of tunneling on hydrogen-migration of the n-propylperoxy radical (Q39718768) (← links)
• Ab Initio Study of Hydrogen Migration across n-Alkyl Radicals (Q39770992) (← links)
• Finite size effects on aluminum/Teflon reaction channels under combustive environment: A Rice–Ramsperger–Kassel–Marcus and transition state theory study of fluorination (Q42860488) (← links)
• Intramolecular proton transfer (IPT) in alkoxyamine: a theoretical investigation. (Q44024373) (← links)
• Role of structures with penta- and hexacoordinate silicon in the nucleophile-catalyzed hydrolysis of tetramethoxysilane. (Q46086654) (← links)
• DFT study of the effect of solvent on the H-atom transfer involved in the scavenging of the free radicals (·)HO2 and (·)O2(-) by caffeic acid phenethyl ester and some of its derivatives (Q46177051) (← links)
• Semiclassical evaluation of kinetic isotope effects in 13-atomic system (Q46408227) (← links)
• Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions (Q46787532) (← links)
• A DFT study of ruthenium pincer carboxylate complexes as potential catalysts for the direct carboxylation of arenes with CO2- meridional versus facial coordination (Q46907041) (← links)
• Heavy-Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling Contributions are Substantial, and Bell's Formula Closely Approximates Multidimensional Tunneling at ≥250 K. (Q48110294) (← links)
• Kinetics for the hydrogen-abstraction of CH4 with NO2. (Q49144033) (← links)
• Variational transition state theory: theoretical framework and recent developments (Q49814547) (← links)
• Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study (Q56782342) (← links)
• Quantum Chemical Characterization of Water Oxidation Catalysts (Q57250409) (← links)
• Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst (Q57250439) (← links)
• Mechanism of intramolecular C–H bond activation in [(LCu)2(μ-O)2]2+ (L=1,4,7-trialkyl-1,4,7-triazacyclononane): quantum mechanical/molecular mechanical modeling (Q57250589) (← links)
• Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity (Q57401997) (← links)
• Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies (Q57402282) (← links)
• Surface diffusion of H on Ni(100): Interpretation of the transition temperature (Q57402421) (← links)
• The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H (Q57402461) (← links)
• Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl (Q57402555) (← links)
• Antioxidant Activity of Hispidin Oligomers from Medicinal Fungi: A DFT Study (Q57581327) (← links)
• Reaction rates for proton transfer over small barriers and connection to transition state theory (Q57814844) (← links)
• The contribution of tunneling to the diffusion of protons and deuterons in rare gas solids (Q59032289) (← links)
• Proton-Coupled Electron Transfer in the Reaction of 3,4-Dihydroxyphenylpyruvic Acid with Reactive Species in Various Media (Q59104278) (← links)
• Transition state theory for quantum decay rates in dissipative systems: the high-temperature limit (Q59657571) (← links)
• On the possibility of detecting low barrier hydrogen bonds with kinetic measurements (Q73164860) (← links)
• Quantum mechanics/molecular mechanics studies of triosephosphate isomerase-catalyzed reactions: effect of geometry and tunneling on proton-transfer rate constants (Q77789474) (← links)