Response of the mechanical and chiral character of ethane to ultra‐fast laser pulses

XP Mi, H Lu, T Xu, H Früchtl… - Journal of …, 2024 - Wiley Online Library
A pair of simulated left and right circularly polarized ultra‐fast laser pulses of duration 20
femtoseconds that induce a mixture of excited states are applied to ethane. The response of …

Chirality–Helicity Equivalence in the S and R Stereoisomers: A Theoretical Insight

T Xu, JH Li, R Momen, WJ Huang, SR Kirk… - Journal of the …, 2019 - ACS Publications
We located the unknown chirality–helicity equivalence in molecules with a chiral center, and
as a consequence, the degeneracy of the S and R stereoisomers of lactic acid was lifted. An …

Mixed chiral and achiral character in substituted ethane: a next generation QTAIM perspective

Z Li, T Xu, H Früchtl, T van Mourik, SR Kirk… - Chemical Physics …, 2022 - Elsevier
We use the newly introduced spanning stress tensor trajectory U σ-space construction within
next generation quantum theory of atoms in molecules (NG-QTAIM) for a chirality …

Intramolecular mode coupling of the isotopomers of water: a non-scalar charge density-derived perspective

T Tian, T Xu, SR Kirk, IT Rongde, YB Tan… - Physical Chemistry …, 2020 - pubs.rsc.org
The H2O/D2O/HDO isotopomers of water are presented in terms that enable bond-flexing,
bond-twist and bond-anharmonicity to be quantified during the bending (Q1), symmetric …

Chiral and steric effects in ethane: A next generation QTAIM interpretation

Z Li, T Xu, H Früchtl, T van Mourik, SR Kirk… - Chemical Physics …, 2022 - Elsevier
We introduce a development of next generation quantum theory of atoms in molecules (NG-
QTAIM) for an investigation of the chirality of ethane. A new isomer type Q σ is discovered in …

Fatigue and photochromism S1 excited state reactivity of diarylethenes from QTAIM and the stress tensor

P Yang, T Xu, R Momen, A Azizi… - … Journal of Quantum …, 2018 - Wiley Online Library
The realization of technologically relevant functional systems from idealized photochromic
compounds remains elusive due to the double requirement that such switches must possess …

Interatomic exchange‐correlation interaction energy from a measure of quantum theory of atoms in molecules topological bonding: A diatomic case

AA Anisimov, IV Ananyev - Journal of Computational Chemistry, 2020 - Wiley Online Library
The potential relations between the measure of topological interatomic bonding—integrals
of electron density with respect to internuclear axis over the corresponding quantum theory …

Quinone‐based switches for candidate building blocks of molecular junctions with QTAIM and the stress tensor

T Xu, L Wang, Y Ping, T van Mourik… - … Journal of Quantum …, 2018 - Wiley Online Library
The current work investigates candidate building blocks based on molecular junctions from
hydrogen transfer tautomerization in the benzoquinone‐like core of an azophenine …

Ultra-fast laser pulses as a probe of electron dynamics: A next generation QTAIM perspective

H He, XP Mi, X Zhou, G Hong, T Xu, H Früchtl… - Chemical Physics …, 2024 - Elsevier
We investigate the construction of an ultra-fast laser probe to determine the response of the
electron dynamics of ethane using next generation QTAIM (NG-QTAIM). This is undertaken …

Control of chirality, bond flexing and anharmonicity in an electric field

Z Li, X Nie, T Xu, S Li, Y Yang, H Früchtl… - … Journal of Quantum …, 2021 - Wiley Online Library
We located “hidden” S‐character chirality in formally achiral glycine using a vector‐based
interpretation of the total electronic charge density distribution. We induced the formation of …