Search Results - "Tucker, Susan C"

The Effect of Solvent Density Inhomogeneities on Solute Dynamics in Supercritical Fluids:  A Theoretical Perspective by Tucker, Susan C, Maddox, Michael W

“…The solvating properties of supercritical fluids (SCF) in the compressible region of the phase diagram may be varied dramatically with modest changes in…”
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Solvent Density Inhomogeneities in Supercritical Fluids by Tucker, Susan C

“…Tucker offers a brief discussion of the fundamental nature of solvent density inhomogeneities in infinitely dilute supercritical fluid solutions in order to…”
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Origins of Atom-Centered Local Density Enhancements in Compressible Supercritical Fluids by Maddox, Michael W, Goodyear, Grant, Tucker, Susan C

“…We used molecular dynamics simulation of a neat two-dimensional Lennard-Jones fluid to examine how the distribution of local densities found around an atom…”
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Effect of Critical Slowing Down on Local-Density Dynamics by Maddox, Michael W, Goodyear, Grant, Tucker, Susan C

“…Through molecular dynamics simulation we demonstrate that the time scale for local solvent reorganizations, which may control solute dynamics, can become very…”
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Effect of nonequilibrium solvation on chemical reaction rates. Variational transition-state-theory studies of the microsolvated reaction Cl-(H2O)n + CH3Cl by Tucker, Susan C, Truhlar, Donald G

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A six-body potential energy surface for the SN2 reaction Cl-(g) + CH3Cl(g) and a variational transition-state-theory calculation of the rate constant by Tucker, Susan C, Truhlar, Donald G

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Stochastic Dynamics in Near-Critical Supercritical Fluids by Drozdov, Alexander N, Tucker, Susan C

“…An extension of the generalized Langevin equation (GLE) is introduced in order to model diffusion processes in near-critical fluids. Unlike the standard GLE,…”
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Pressure-dependent enantioselectivity in the organozinc addition to aldehydes in supercritical fluids by Jessop, Philip G, Brown, Richard A, Yamakawa, Masashi, Xiao, Jianliang, Ikariya, Takao, Kitamura, Masato, Tucker, Susan C, Noyori, Ryoji

“…Amino alcohol-catalyzed asymmetric alkylation of benzaldehydes by dialkylzincs can be achieved in supercritical fluoroform (scCHF 3) and supercritical ethane…”
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A Compressible Continuum Model Study of the Chloride plus Methyl Chloride Reaction in Supercritical Water by Luo, Huaqiang, Tucker, Susan C

“…The recently introduced compressible electrostatic continuum solvation model [J. Phys. Chem. 1996, 100, 1165] is found to accurately reproduce molecular…”
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Domain-Based Characterization of Density Inhomogeneities in Compressible Supercritical Fluids by Goodyear, Grant, Maddox, Michael W, Tucker, Susan C

“…We develop a location-based coarse-graining method for characterizing solvent density inhomogeneities and use it to investigate a two-dimensional supercritical…”
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Correlation between Local and Long-Range Structure in Compressible Supercritical Lennard-Jones Fluids:  State-Point Dependence by Goodyear, Grant, Maddox, Michael W, Tucker, Susan C

“…Evaluation of local-density-specific radial distribution functions in a two-dimensional supercritical Lennard-Jones fluid has enabled us to elucidate how the…”
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Stochastic Dynamics in Near-Critical Supercritical Fluids by Drozdov, Alexander N, Tucker, Susan C

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Compressible Continuum Solvation Model for Molecular Solutes by Luo, Huaqiang, Tucker, Susan C

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Solvent and secondary kinetic isotope effects for the microhydrated SN2 reaction of Cl-(H2O)n with CH3Cl by Zhao, Xin Gui, Tucker, Susan C, Truhlar, Donald G

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Do details of the solvent's spectral profile affect solute reaction rates? by Tucker, Susan C

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Ab initio calculations of the transition-state geometry and vibrational frequencies of the SN2 reaction of chloride with chloromethane by Tucker, Susan C, Truhlar, Donald G

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Reaction rates in condensed phases. Perspective on "Brownian motion in a field of force and the diffusion model of chemical reactions" by Tucker, Susan C.

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Electrostriction effects on competing transition states in supercritical fluoroform by Parsons, Drew F., Boone, Bradley I., Jessop, Philip G., Tucker, Susan C.

“…A compressible continuum model for supercritical fluoroform is used to model enantiomeric selectivities measured experimentally by Jessop et al. While…”
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Variational transition-state theory for reaction rates in dissipative systems by Pollak, E, Tucker, SC, Berne, BJ

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Curvilinear-path based theory of the energy transfer limited rate of a two-dimensional solute in a dissipative bath by Reese, Sabine K., Tucker, Susan C.

“…We present a new theory for predicting the energy-diffusion-limited rate constant for the thermally-activated barrier crossing of a two-dimensional solute in a…”
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