Global reaction route mapping of isomerization pathways of exotic C6H molecular species

Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

(2013) Satoshi Maeda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

C6H and C6D: Electronic spectra and Renner-Teller analysis

(2011) Mohammad Ali Haddad et al.   JOURNAL OF CHEMICAL PHYSICS

Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms

(2011) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

(2010) Simone Kossmann et al.   Journal of Chemical Theory and Computation

Quantum Chemistry of C3H6O Molecules: Structure and Stability, Isomerization Pathways, and Chirality Changing Mechanisms†

(2010) Munusamy Elango et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure, stability, electron affinity, and electronic spectra of isomers of C6H

(2010) Yu-Jong Wu   Computational and Theoretical Chemistry

Automated Global Mapping of Minimal Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study of H2CO

(2009) Satoshi Maeda et al.   JOURNAL OF PHYSICAL CHEMISTRY A