Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition

Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

(2016) Satoshi Maeda et al.   CHEMICAL RECORD

Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement

(2015) Yosuke Sumiya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Global investigation of potential energy surfaces for the pyrolysis of C1–C3 hydrocarbons: toward the development of detailed kinetic models from first principles

(2015) Mikhail N. Ryazantsev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

(2014) Satoshi Maeda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Understanding the chemical dynamics of the reactions of dicarbon with 1-butyne, 2-butyne, and 1,2-butadiene – toward the formation of resonantly stabilized free radicals

(2014) Dorian S. N. Parker et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules

(2013) Stefan Grimme   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory

(2012) Manikandan Paranjothy et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Roaming Radicals

(2011) Joel M. Bowman et al.   Annual Review of Physical Chemistry

Ab Initio Study of Hydrogen Migration acrossn-Alkyl Radicals

(2011) Alexander C. Davis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental study of hydrocarbon structure effects on the composition of its pyrolysis products

(2010) Petr Zámostný et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Chemistry of Energetically Activated Cumulenes—From Allene (H2CCCH2) to Hexapentaene (H2CCCCCCH2)

(2008) Xibin Gu et al.   CHEMPHYSCHEM

Theoretical study of the C6H3 potential energy surface and rate constants and product branching ratios of the C2H(Σ+2)+C4H2(Σg+1) and C4H(Σ+2)+C2H2(Σg+1) reactions

(2008) Alexander Landera et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20

(2008) Olexandr Isayev et al.   JOURNAL OF PHYSICAL CHEMISTRY B