Probing the gas-phase oxidation of ammonia: Addressing uncertainties with theoretical calculations

Review on Ammonia as a Potential Fuel: From Synthesis to Economics

(2021) A. Valera-Medina et al.   ENERGY & FUELS

On the Rate Constant for NH2+HO2 and Third-Body Collision Efficiencies for NH2+H(+M) and NH2+NH2(+M)

(2021) Peter Glarborg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Early Chemistry of Nicotine Degradation in Heat-Not-Burn Smoking Devices and Conventional Cigarettes: Implications for Users and Second- and Third-Hand Smokers

(2021) Javier E. Chavarrio Cañas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An evolutionary, data-driven approach for mechanism optimization: theory and application to ammonia combustion

(2021) A. Bertolino et al.   COMBUSTION AND FLAME

The MRCC program system: Accurate quantum chemistry from water to proteins

(2020) Mihály Kállay et al.   JOURNAL OF CHEMICAL PHYSICS

Progress and Prospective of Nitrogen-Based Alternative Fuels

(2020) Oren Elishav et al.   CHEMICAL REVIEWS

Comparison of detailed reaction mechanisms for homogeneous ammonia combustion

(2020) László Kawka et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

A perspective on the use of ammonia as a clean fuel: Challenges and solutions

(2020) Dogan Erdemir et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Highly Accurate CCSDT(Q)/CBS Reaction Barrier Heights for a Diverse Set of Transition Structures: Basis Set Convergence and Cost-Effective Approaches for Estimating Post-CCSD(T) Contributions

(2019) Amir Karton   JOURNAL OF PHYSICAL CHEMISTRY A

Auto-ignition kinetics of ammonia and ammonia/hydrogen mixtures at intermediate temperatures and high pressures

(2019) X. He et al.   COMBUSTION AND FLAME

Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides

(2018) Krishna P. Shrestha et al.   ENERGY & FUELS

Theoretical kinetic study of the formic acid catalyzed Criegee intermediate isomerization: multistructural anharmonicity and atmospheric implications

(2018) M. Monge-Palacios et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio and transition state theory study of the OH + HO2 → H2O + O2(3Σg−)/O2(1Δg) reactions: yield and role of O2(1Δg) in H2O2 decomposition and in combustion of H2

(2018) M. Monge-Palacios et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere

(2018) Bo Long et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Modeling nitrogen chemistry in combustion

(2018) Peter Glarborg et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Science and technology of ammonia combustion

(2018) Hideaki Kobayashi et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Modeling Combustion of Ammonia/Hydrogen Fuel Blends under Gas Turbine Conditions

(2017) Hua Xiao et al.   ENERGY & FUELS

Laminar flame speed correlations for methane, ethane, propane and their mixtures, and natural gas and gasoline for spark-ignition engine simulations

(2017) Riccardo Amirante et al.   International Journal of Engine Research

Ammonia as a Renewable Energy Transportation Media

(2017) S. Giddey et al.   ACS Sustainable Chemistry & Engineering

Ammonia oxidation at high pressure and intermediate temperatures

(2016) Yu Song et al.   FUEL

Atmospheric Chemistry of Criegee Intermediates: Unimolecular Reactions and Reactions with Water

(2016) Bo Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Laminar burning velocity and Markstein length of ammonia/air premixed flames at various pressures

(2015) Akihiro Hayakawa et al.   FUEL

W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol–1 Accuracy

(2015) Bun Chan et al.   Journal of Chemical Theory and Computation

MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential

(2013) Jingjing Zheng et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Assessing the effects of partially decarbonising a diesel engine by co-fuelling with dissociated ammonia

(2012) S.S. Gill et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Theoretical study on the mechanism of the HO2 plus NH2 reaction

(2012) Tiancheng Xiang et al.   Computational and Theoretical Chemistry

The role of NNH in NO formation and control

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

Theoretical analysis of reaction kinetics with singlet oxygen molecules

(2011) Alexander Starik et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity

(2011) Tao Yu et al.   Chemical Science

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Ammonia as a green fuel and hydrogen source for vehicular applications

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

Enhancement of combustion of a hydrogen-air mixture by excitation of O2 molecules to the a 1Δ g state

(2008) V. E. Kozlov et al.   COMBUSTION EXPLOSION AND SHOCK WAVES

On mechanisms of a flame velocity increase upon activation of O2 molecules in electrical discharge

(2008) A M Starik et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

On the influence of electronically excited oxygen molecules on combustion of hydrogen–oxygen mixture

(2008) V V Smirnov et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS