High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K

QCT dynamics study of OH/OD + GeH4 reactions. The problem of water bending excitation

(2017) J. Espinosa-Garcia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Communication: Thermal unimolecular decomposition of syn-CH3CHOO: A kinetic study

(2016) Thanh Lam Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Semiclassical Transition-State Theory Based on Fourth-Order Vibrational Perturbation Theory: The Symmetrical Eckart Barrier

(2016) John F. Stanton   Journal of Physical Chemistry Letters

Accelerating the convergence of higher-order coupled cluster methods

(2015) Devin A. Matthews et al.   JOURNAL OF CHEMICAL PHYSICS

Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations

(2015) Devin A. Matthews et al.   JOURNAL OF CHEMICAL PHYSICS

Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry

(2015) Branko Ruscic   JOURNAL OF PHYSICAL CHEMISTRY A

A Steady-State Approximation to the Two-Dimensional Master Equation for Chemical Kinetics Calculations

(2015) Thanh Lam Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis

(2015) Thanh Lam Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables

(2014) Branko Ruscic   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate ab Initio Thermal Rate Constants for Reaction of O(3P) with H2 and Isotopic Analogues

(2014) Thanh Lam Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface

(2013) M. Monge-Palacios et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initiobased potential energy surface and kinetics study of the OH + NH3hydrogen abstraction reaction

(2013) M. Monge-Palacios et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient linear-scaling CCSD(T) method based on local natural orbitals

(2013) Zoltán Rolik et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Vibrational and Translational Energy in the OH + NH3 Reaction: A Quasi-Classical Trajectory Study

(2013) M. Monge-Palacios et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Thermal Rate Calculations of HO + HO = O(3P) + H2O Reaction and Isotopologues

(2013) Thanh Lam Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Determination of Barrier Height and Kinetics for the F + H2O → HF + OH Reaction

(2013) Thanh Lam Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improved Multidimensional Semiclassical Tunneling Theory

(2013) Albert F. Wagner   JOURNAL OF PHYSICAL CHEMISTRY A

HO + CO Reaction Rates and H/D Kinetic Isotope Effects: Master Equation Models with ab Initio SCTST Rate Constants

(2013) Ralph E. Weston et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Novel heavy duty engine concept for operation dual fuel H2–NH3

(2012) Alberto A. Boretti   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Kinetic Isotope Effects for Cl + CH4 ⇌ HCl + CH3 Calculated Using ab Initio Semiclassical Transition State Theory

(2012) John R. Barker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reaction of HO with CO: Tunneling Is Indeed Important

(2012) Thanh Lam Nguyen et al.   Journal of Physical Chemistry Letters

The role of NNH in NO formation and control

(2011) Stephen J. Klippenstein et al.   COMBUSTION AND FLAME

Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO + H2→ H2O + H and Isotopologues

(2011) Thanh Lam Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A practical implementation of semi-classical transition state theory for polyatomics

(2010) Thanh Lam Nguyen et al.   CHEMICAL PHYSICS LETTERS

Ammonia as a green fuel and hydrogen source for vehicular applications

(2009) C. Zamfirescu et al.   FUEL PROCESSING TECHNOLOGY

Potential importance of hydrogen as a future solution to environmental and transportation problems

(2008) Mustafa Balat   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

(2008) Michael E. Harding et al.   JOURNAL OF CHEMICAL PHYSICS

Using ammonia as a sustainable fuel

(2008) C. Zamfirescu et al.   JOURNAL OF POWER SOURCES