[PDF][PDF] Implicit solvation models: equilibria, structure, spectra, and dynamics

CJ Cramer, DG Truhlar - Chemical Reviews, 1999 - Citeseer
The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

Multiple‐Well, multiple‐path unimolecular reaction systems. I. MultiWell computer program suite

JR Barker - International Journal of Chemical Kinetics, 2001 - Wiley Online Library
Unimolecular reaction systems in which multiple isomers undergo simultaneous reactions
via multiple decomposition reactions and multiple isomerization reactions are of …

Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to …

C Alhambra, J Corchado, ML Sánchez… - The Journal of …, 2001 - ACS Publications
We present a theoretical framework for the calculation of rate constants of enzyme-catalyzed
reactions that combines variational optimization of the dynamical bottleneck for overbarrier …

Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for

JC Corchado, DG Truhlar… - The Journal of Chemical …, 2000 - pubs.aip.org
A new potential energy surface is reported for the gas-phase reaction Cl+ CH 4→ HCl+ CH
3. It is based on the analytical function of Jordan and Gilbert for the analog reaction H+ CH …

The optimal tunneling path for the proton transfer in malonaldehyde

CS Tautermann, AF Voegele, T Loerting… - The Journal of chemical …, 2002 - pubs.aip.org
The proton tunneling reaction in malonaldehyde at low temperatures is investigated. The
principal aim of this study is to find the optimal tunneling path at 0 K in the framework of the …

[PDF][PDF] MultiWell program suite user manual

JR Barker, NF Ortiz, JM Preses, LL Lohr… - Ann …, 2014 - multiwell.engin.umich.edu
6.1 Introduction thermo calculates equilibrium constants, thermodynamic parameters, and
canonical transition state theory (CTST) rate constants (including Eckart tunneling through …

Potential energy surface for a seven-atom reaction. Thermal rate constants and kinetic isotope effects for

J Espinosa-Garcıa, JC Corchado - The Journal of Chemical Physics, 2000 - pubs.aip.org
The potential energy surface for the gas-phase CH 4+ OH→ CH 3+ H 2 O reaction and its
deuterated analogs was constructed with suitable functional forms to represent vibrational …

Parametrized direct dynamics study of rate constants of H with CH4 from 250 to 2400 K

J Pu, DG Truhlar - The Journal of chemical physics, 2002 - pubs.aip.org
HCH4→ H2 CH3,(1) is an important reaction in combustion1 and also serves as a prototype
for radical reactions with hydrocarbons. This reaction is a subject of intense current interest …

Atmospheric chemistry of the self-reaction of HO 2 radicals: Stepwise mechanism versus one-step process in the presence of (H 2 O) n (n= 1–3) clusters

T Zhang, M Wen, Y Zhang, X Lan, B Long… - Physical Chemistry …, 2019 - pubs.rsc.org
The effects of water on radical–radical reactions are of great importance for the elucidation
of the atmospheric oxidation process of free radicals. In the present work, the HO2+ HO2 …

Theoretical Study on the Mechanism and Kinetics for the Self-Reaction of C2H5O2 Radicals

P Zhang, W Wang, T Zhang, L Chen… - The Journal of …, 2012 - ACS Publications
Oxygen-to-oxygen coupling, direct H-abstraction and oxygen-to-(α) carbon nucleophilic
substitution processes have been investigated for both the singlet and triplet self-reaction of …