Theoretical kinetics predictions for NH2 + HO2

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

Ignition delay times of NH3 /DME blends at high pressure and low DME fraction: RCM experiments and simulations

(2021) Liming Dai et al.   COMBUSTION AND FLAME

Watching a hydroperoxyalkyl radical (•QOOH) dissociate

(2021) Anne S. Hansen et al.   SCIENCE

Experimental and numerical analysis of the autoignition behavior of NH3 and NH3/H2 mixtures at high pressure

(2020) Liming Dai et al.   COMBUSTION AND FLAME

An updated short chemical‐kinetic nitrogen mechanism for carbon‐free combustion applications

(2019) Yuanjie Jiang et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Experimental and kinetic modeling investigation on the laminar flame propagation of ammonia under oxygen enrichment and elevated pressure conditions

(2019) Bowen Mei et al.   COMBUSTION AND FLAME

Unimolecular Decay of Criegee Intermediates to OH Radical Products: Prompt and Thermal Decay Processes

(2018) Marsha I. Lester et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

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

Modeling nitrogen chemistry in combustion

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

Ammonia for power

(2018) A Valera-Medina et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Science and technology of ammonia combustion

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

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

(2017) Stephen J. Klippenstein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

From theoretical reaction dynamics to chemical modeling of combustion

(2017) Stephen J. Klippenstein   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Ammonia oxidation at high pressure and intermediate temperatures

(2016) Yu Song et al.   FUEL

A theoretical study on the dynamics of the gas phase reaction of NH2(2B1) with HO2(2A″)

(2016) S. Hosein Mousavipour et al.   Journal of the Iranian Chemical Society

Experimental and modeling study on the high-temperature oxidation of Ammonia and related NOx chemistry

(2015) Olivier Mathieu et al.   COMBUSTION AND FLAME

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

(2015) Akihiro Hayakawa et al.   FUEL

Predictive a priori pressure-dependent kinetics

(2014) Ahren W. Jasper et al.   SCIENCE

Low Temperature Rate Coefficients for the Reaction CN + HC3N

(2013) Sidaty Cheikh Sid Ely et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions

(2013) Yuri Georgievskii et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exact decoupling of the relativistic Fock operator

(2012) Daoling Peng et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

Molpro: a general-purpose quantum chemistry program package

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS