scholarly journals Stress tensor eigenvector following with next‐generation quantum theory of atoms in molecules

2018 ◽  
pp. e25847 ◽  
Author(s):  
Jia Hui Li ◽  
Wei Jie Huang ◽  
Tianlv Xu ◽  
Steven R. Kirk ◽  
Samantha Jenkins
Keyword(s):  
Quantum Theory ◽  
Stress Tensor ◽  
Atoms In Molecules ◽  
Next Generation

scholarly journals Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM

Molecules ◽  
2019 ◽  
Vol 24 (16) ◽  
pp. 2875 ◽  
Author(s):  
Shuman Li ◽  
Tianlv Xu ◽  
Tanja van Mourik ◽  
Herbert Früchtl ◽  
Steven R. Kirk ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Theory ◽  
Relativistic Effects ◽  
Halogen Bonding ◽  
Atomic Mass ◽  
Atoms In Molecules ◽  
Next Generation ◽  
Bond Path ◽  
Chemical Character ◽  
Effective Core Potentials

Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA Hamiltonian and effective core potentials (ECPs) to account for relativistic effects with increased atomic mass demonstrated that next-generation QTAIM is a much more responsive tool than conventional QTAIM. Subtle details of the competition between halogen bonding and hydrogen bonding were observed, indicating a mixed chemical character shown in the 3-D paths constructed from the bond-path framework set B. In addition, the use of SR-ZORA reduced or entirely removed spurious features of B on the site of the halogen atoms.

scholarly journals Next-generation quantum theory of atoms in molecules for the ground and excited state of DHCL

2019 ◽  
Vol 717 ◽  
pp. 91-98 ◽  
Author(s):  
Tian Tian ◽  
Tianlv Xu ◽  
Steven R. Kirk ◽  
Michael Filatov ◽  
Samantha Jenkins
Keyword(s):  
Quantum Theory ◽  
Excited State ◽  
Atoms In Molecules ◽  
Next Generation

scholarly journals Next‐generation quantum theory of atoms in molecules for the ground and excited state of the ring‐opening of cyclohexadiene

2018 ◽  
Vol 119 (8) ◽  
pp. e25862 ◽  
Author(s):  
Tian Tian ◽  
Tianlv Xu ◽  
Steven R. Kirk ◽  
Michael Filatov ◽  
Samantha Jenkins
Keyword(s):  
Quantum Theory ◽  
Excited State ◽  
Ring Opening ◽  
Atoms In Molecules ◽  
Next Generation

scholarly journals Next-generation quantum theory of atoms in molecules for the ground and excited states of fulvene

2018 ◽  
Vol 118 (22) ◽  
pp. e25768 ◽  
Author(s):  
Wei Jie Huang ◽  
Roya Momen ◽  
Alireza Azizi ◽  
Tianlv Xu ◽  
Steven R. Kirk ◽  
...  
Keyword(s):  
Quantum Theory ◽  
Excited States ◽  
Atoms In Molecules ◽  
Next Generation

Biphenyl: A stress tensor and vector-based perspective explored within the quantum theory of atoms in molecules

2015 ◽  
Vol 115 (23) ◽  
pp. 1678-1690 ◽  
Author(s):  
Samantha Jenkins ◽  
Julio R. Maza ◽  
Tianlv Xu ◽  
Dong Jiajun ◽  
Steven R. Kirk
Keyword(s):  
Quantum Theory ◽  
Stress Tensor ◽  
Atoms In Molecules

Next‐generation quantum theory of atoms in molecules for the photochemical ring‐opening reactions of oxirane

2019 ◽  
Vol 119 (16) ◽  
Author(s):  
Xin Bin ◽  
Alireza Azizi ◽  
Tianlv Xu ◽  
Steven R. Kirk ◽  
Michael Filatov ◽  
...  
Keyword(s):  
Quantum Theory ◽  
Ring Opening ◽  
Atoms In Molecules ◽  
Next Generation ◽  
Ring Opening Reactions
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