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An enhanced mechanism is proposed for the large-amplitude-motion-induced parity-violating frequency by integrating the exact quantum dynamics method with the relativistic electronic structure theory. The torsional wavefunctions and PV…
Pseudoscalar or pseudovector cosmic fields, that serve as a source of parity ($\mathcal{P}$) violation, are invoked in different models for cold dark matter or in the standard model extension that allows for Lorentz invariance violation. A…
Parity-violating differences in rotational constants of a chiral 5d transition metal complex, that was previously experimentally well-characterised by broad-band microwave spectroscopy, are predicted with a recently established efficient…
To date no experiment has reached the level of sensitivity required to observe weak nuclear force induced parity violation (PV) energy differences in chiral molecules. In this paper, we present the approach, adopted at Laboratoire de…
We present a computational investigation of the parity-violating (PV) contributions to the vibrational transitions and nuclear magnetic resonance shieldings of helical osmocene. A number of promising transitions within the spectral window…
Parity violation (PV) effects in chiral molecules have so far never been experimentally observed. To take this challenge up, a consortium of physicists, chemists, theoreticians and spectroscopists has been established and aims at measuring…
Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum…
The isotopically chiral molecular ion CHDBrI$^+$ is identified as an exceptionally promising candidate for the detection of parity violation in vibrational transitions. The largest predicted parity-violating frequency shift reaches 1.8 Hz…
Parity-violating (PV) gravity has recently attracted interest in several aspects. One of them is the axion-graviton coupling to test the axion-dark matter model. Moreover, by extending Chern-Simons (CS) gravity to include derivatives of a…
With their rich electronic, vibrational, rotational and hyperfine structure, molecular systems have the potential to play a decisive role in precision tests of fundamental physics. For example, electroweak nuclear interactions should cause…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
Quasi-periodic solutions with multiple base frequencies exhibit the feature of $2\pi$-periodicity with respect to each of the hyper-time variables. However, it remains a challenge work, due to the lack of effective solution methods, to…
New sources of parity and time reversal violation are predicted by well motivated extensions of the Standard Model and can be effectively probed by precision spectroscopy of atoms and molecules. Chiral molecules have distinguished…
A complex of platinum and the tetra-coordinate chelating ligand, R,R'-6,6'-dimethyl-N,N'-bis(2'-pyridine-carboxamide)-1-cyclohexane (Me-BPCH) is investigated as a potential candidate for measurement of parity violation (PV) in chiral…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…
Parity-violating quasielastic electron scattering is studied within the context of the relativistic Fermi gas and its extensions to include the effects of pionic correlations and meson-exchange currents. The work builds on previous studies…
Using the new variational approach proposed recently for a systematic improvement of the locally harmonic Feynman-Kleinert approximation to path integrals we calculate the partition function of the anharmonic oscillator for all temperatures…
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…
Recently, an exact rotating black hole solution in a parity-violating theory of gravity was obtained via a conformal transformation of the Kerr solution in general relativity, with parity-violating effects encoded in the conformal factor.…