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 …
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
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 …
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
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 …
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 …
bond-twist and bond-anharmonicity to be quantified during the bending (Q1), symmetric …
Chiral and steric effects in ethane: A next generation QTAIM interpretation
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 …
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
The realization of technologically relevant functional systems from idealized photochromic
compounds remains elusive due to the double requirement that such switches must possess …
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 …
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 …
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 …
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 …
interpretation of the total electronic charge density distribution. We induced the formation of …