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physics.chem-ph2018★ 17 cited
Next-Generation Quantum Theory of Atoms in Molecules for the Ground and Excited State of the Ring-Opening of Cyclohexadiene (CHD)
Tian Tian, Tianlv Xu, Steven R. Kirk +2
The factors underlying the experimentally observed branching ratio (70:30) of the (1,3-cyclohexadiene) CHDHT (1,3,5-hexatriene) photochemical ring-opening reaction are…
physics.chem-ph2018
Next-Generation Quantum Theory of Atoms in Molecules for the Ground and Excited States of Fulvene
Wei Jie Huang, Roya Momen, Alireza Azizi +4
A vector-based representation of the chemical bond is introduced that we refer to as the bond-path frame-work set = , where , and represent thr…
physics.chem-ph2011
OEP calculations using Slater-type basis functions: atoms and diatomic molecules
J. J. Fernandez, J. E. Alvarellos, P. Garcia-Gonzalez +1
The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution wi…