Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: A multi-path variational transition state theory study

Accurate treatment of two-dimensional non-separable hindered internal rotors

(2013) Antonio Fernández-Ramos   JOURNAL OF CHEMICAL PHYSICS

Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations

(2013) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential

(2013) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

Correction to Tunneling and Conformational Flexibility Play Critical Roles in the Isomerization Mechanism of Vitamin D

(2012) Rubén Meana-Pañeda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen

(2011) Rubén Meana-Pañeda et al.   JOURNAL OF CHEMICAL PHYSICS

Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical

(2011) Tao Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

(2011) Jingjing Zheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Methylhydroxycarbene: Tunneling Control of a Chemical Reaction

(2011) P. R. Schreiner et al.   SCIENCE

Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH4/CD3H/CD4+ CF3Abstraction Reactions

(2010) Rubén Meana-Pañeda et al.   Journal of Chemical Theory and Computation

Kinetics of hydrogen-transfer isomerizations of butoxyl radicals

(2010) Jingjing Zheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions

(2009) Rubén Meana-Pañeda et al.   Journal of Chemical Theory and Computation