17 citations · 44 across the 11 of their papers we have counts for
11 papers
Full symmetry-breaking of electronic and nuclear dynamics for low attosecond resolution of electronic chirality
Tianlv Xu, Jiawen Kong, Tianjing Zhou +5
Attosecond science is an emerging topic where chirality plays a central role. Here we demonstrate subjecting iodoacetylene, a geometrically achiral molecule, to a pair of simulated…
Mixed Chiral and Achiral Character in Substituted Ethane: A Next Generation QTAIM Perspective
Zi Li, Tianlv Xu, Herbert Früchtl +3
We use the newly introduced spanning stress tensor trajectory -space construction within next generation quantum theory of atoms in molecules (NG-QTAIM) for a chirality invest…
Chiral and Steric Effects in Ethane: A Next Generation QTAIM Interpretation
Zi Li, Tianlv Xu, Herbert Früchtl +3
We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane and discover a isomer in additio…
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…
Stress Tensor Eigenvector Following with Next-Generation Quantum Theory of Atoms in Molecules
Jia Hui Li, Wei Jie Huang, Tianlv Xu +2
The eigenvectors of the electronic stress tensor have been identified as useful for the prediction of chemical reactivity because they determine the most preferred directions to mo…
A Vector-Based Representation of the Chemical Bond for the Normal Modes of Benzene
Wei Jie Huang, Alireza Azizi, Tianlv Xu +2
We introduce a vector-based interpretation of the chemical bond within the quantum theory of atoms in molecules (QTAIM), the bond-path framework set , to…
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…
A Vector-Based Representation of the Chemical Bond for the Substituted Torsion of Biphenyl
Jiahui Li, Weijie Huang, Tianlv Xu +2
We use a new interpretation of the chemical bond within QTAIM. The bond-path framework set with associated linkages with lengths $\mathbb{H}^*,m\mathbb{H…
Quinone-based Switches for Candidate Building Blocks of Molecular Junctions with QTAIM and the Stress Tensor
Tianlv Xu, Lingling Wang, Yang Ping +4
The current work investigates candidate building blocks based on molecular junctions from hydrogen transfer tautomerization in the benzoquinone-like core of an azophenine molecule…
Predicting Competitive and Non-Competitive Torquoselectivity in Ring-Opening Reactions using QTAIM and the Stress Tensor
Alireza Azizi, Roya Momen, Alejandro Morales-Bayuelo +3
We present a new vector-based representation of the chemical bond referred to as the bond-path frame-work set , where , and represent three paths…
The Role of Weak Interactions in Characterizing Peptide Folding Preferences using a QTAIM Interpretation of the Ramachandran Plot (ϕ-ψ)
Roya Momen, Alireza Azizi, Lingling Wang +6
The Ramachandran plot is a potent way to understand structures of biomolecules, however, the original formulation of the Ramachandran plot only considers backbone conformations. We…