The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark

Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods

(2012) Peter R. Tentscher et al.   Journal of Chemical Theory and Computation

Product Channels of the CN + HCNO Reaction

(2012) Wenhui Feng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Seeking for parameter-free double-hybrid functionals: The PBE0-DH model

(2011) Eric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Proton Transfer in Imidazole-like Dimers: A Density Functional Theory Study

(2011) Giuseppe Felice Mangiatordi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling Thermal Decomposition Mechanisms in Gaseous and Crystalline Molecular Materials: Application to β-HMX

(2011) Onise Sharia et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Oxidation mechanism of diethyl ether: a complex process for a simple molecule

(2011) Stefania Di Tommaso et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The vaporization of NH4NO3

(2010) Wen-Ming Chien et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Thermal Decomposition of Gaseous Ammonium Nitrate at Low Pressure: Kinetic Modeling of Product Formation and Heterogeneous Decomposition of Nitric Acid

(2009) J. Park et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Theoretical Study of the Decomposition Mechanisms in Substitutedo-Nitrotoluenes

(2009) Guillaume Fayet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Study of the Decomposition Reactions in Substituted Nitrobenzenes

(2008) Guillaume Fayet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

π-Stacked Interactions in Explosive Crystals: Buffers against External Mechanical Stimuli

(2008) Chaoyang Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY