thanh-n documents

TheRate: Program forab initio direct dynamics calculations of thermal and vibrational-state-selected rate constants
Documents TheRate: Program forab initio direct dynamics calculations of thermal and vibrational-state-selected rate constants
Optimizing efficiency of perturbative Monte Carlo method
Documents Optimizing efficiency of perturbative Monte Carlo method
A Simple Method for Incorporating Madelung Field Effects into ab Initio Embedded Cluster Calculations of Crystals and Macromolecules
Documents A Simple Method for Incorporating Madelung Field Effects into ab Initio Embedded Cluster Calculations of Crystals and Macromolecules
Kinetics of thermoneutral intermolecular hydrogen migration in alkyl radicals
Documents Kinetics of thermoneutral intermolecular hydrogen migration in alkyl radicals
Theoretical Study on Mechanisms of the Epoxy−Amine Curing Reaction
Documents Theoretical Study on Mechanisms of the Epoxy−Amine Curing Reaction
Kinetics of the C–C Bond Beta Scission Reactions in Alkyl Radical Reaction Class
Documents Kinetics of the C–C Bond Beta Scission Reactions in Alkyl Radical Reaction Class
Reaction class transition state theory: Hydrogen abstraction reactions by hydrogen atoms as test cases
Documents Reaction class transition state theory: Hydrogen abstraction reactions by hydrogen atoms as test cases
Ab Initio and Density Functional Theory Studies of Proton Transfer Reactions in Multiple Hydrogen Bond Systems
Documents Ab Initio and Density Functional Theory Studies of Proton Transfer Reactions in Multiple Hydrogen Bond Systems
Kinetics of Hydrogen Abstraction Reaction Class H + H−C(sp 3 ):  First-Principles Predictions Using the Reaction Class Transition State Theory
Documents Kinetics of Hydrogen Abstraction Reaction Class H + H−C(sp 3 ):  First-Principles Predictions Using the Reaction Class Transition State Theory
A direct ab initio dynamics approach for calculating thermal rate constants using variational transition state theory and multidimensional semiclassical tunneling methods. An application
Documents A direct ab initio dynamics approach for calculating thermal rate constants using variational transition state theory and multidimensional semiclassical tunneling methods. An application
Discover binding pathways using the sliding binding-box docking approach: application to binding pathways of oseltamivir to avian influenza H5N1 neuraminidase
Documents Discover binding pathways using the sliding binding-box docking approach: application to binding pathways of oseltamivir to avian influenza H5N1 neuraminidase
Kinetics of Enol Formation from Reaction of OH with Propene
Documents Kinetics of Enol Formation from Reaction of OH with Propene
Density functional theory study on mechanisms of epoxy-phenol curing reaction
Documents Density functional theory study on mechanisms of epoxy-phenol curing reaction
Mechanism and Quantum Mechanical Tunneling Effects on Inner Hydrogen Atom Transfer in Free Base Porphyrin:  A Direct ab Initio Dynamics Study
Documents Mechanism and Quantum Mechanical Tunneling Effects on Inner Hydrogen Atom Transfer in Free Base Porphyrin:  A Direct ab Initio Dynamics Study
High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics:  NO 2 and HONO Elimination from Dimethylnitramine
Documents High-Level ab Initio and Density Functional Theory Evaluation of Combustion Reaction Energetics:  NO 2 and HONO Elimination from Dimethylnitramine
Importance of Polarization in Simulations of Condensed Phase Energetic Materials
Documents Importance of Polarization in Simulations of Condensed Phase Energetic Materials
CO Desorption from Oxygen Species on Carbonaceous Surface:  1. Effects of the Local Structure of the Active Site and the Surface Coverage
Documents CO Desorption from Oxygen Species on Carbonaceous Surface:  1. Effects of the Local Structure of the Active Site and the Surface Coverage
Direct ab Initio Dynamics Studies of the Hydrogen Abstraction Reactions of Hydrogen Atom with Fluoromethanes
Documents Direct ab Initio Dynamics Studies of the Hydrogen Abstraction Reactions of Hydrogen Atom with Fluoromethanes
Solvent Effects on Structure and Reaction Mechanism:  A Theoretical Study of [2 + 2] Polar Cycloaddition between Ketene and Imine
Documents Solvent Effects on Structure and Reaction Mechanism:  A Theoretical Study of [2 + 2] Polar Cycloaddition between Ketene and Imine
A DFT Study of Interaction of Carbon Monoxide with Carbonaceous Materials
Documents A DFT Study of Interaction of Carbon Monoxide with Carbonaceous Materials
Thermal Rates of Hydrogen Exchange of Methane with Zeolite:  A Direct ab Initio Dynamics Study on the Importance of Quantum Tunneling Effects
Documents Thermal Rates of Hydrogen Exchange of Methane with Zeolite:  A Direct ab Initio Dynamics Study on the Importance of Quantum Tunneling Effects