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N-methylformamide, CH3NHCHO, may be an important molecule for interstellar pre-biotic chemistry because it contains a peptide bond. The rotational spectrum of the most stable trans conformer of CH3NHCHO is complicated by strong…
The analysis of gravitational wave interferometer data requires estimates for the noise covariance matrix. For stationary noise, this amounts to estimating the power spectrum. Classical methods such as Welch averaging are used in many…
We present an O(N) algorithm to study the vibrational properties of amorphous silicon within the framework of tight-binding approach. The dynamical matrix elements have been evaluated numerically in the harmonic approximation exploiting the…
Motivated by recent experimental progress in the quasi-one-dimensional quantum magnet NiNb$_2$O$_6$, we study the spin dynamics of an S=1 ferromagnetic Heisenberg chain with single-ion anisotropy by using a semiclassical molecular dynamics…
Electronic properties and lattice dynamics of bulk $\varepsilon$-GaSe and mono-, bi- and tri-tetralayer GaSe are investigated by means of density functional and density functional perturbation theory. The few-tetralayers systems are…
We propose a method to incorporate the coupling between shape and pairing collective degrees of freedom in the framework of the interacting boson model (IBM), based on the nuclear density functional theory. To account for pairing…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Beyond the scope of space-coding metasurfaces, space-time digital metasurfaces can substantially expand the application scope of digital metamaterials in which simultaneous manipulation of electromagnetic waves in both space and frequency…
High-dispersion (channel width 0.015 km s^-1) laboratory spectroscopy of the torsion-rotation lines J_2 - J_1 (J = 2 - 6) in the ground torsional state (vt = 0) of the E-type methanol demonstrates multicomponent hyperfine splitting patterns…
This work presents an experimental protocol conceived to determine the vibrational distribution of barium monofluoride molecules seeded in a supersonic beam of argon. Here, as in many cases, the detection signal is related to the number of…
We have derived an analytical trace formula for the level density of the H\'enon-Heiles potential using the improved stationary phase method, based on extensions of Gutzwiller's semiclassical path integral approach. This trace formula has…
Current all-atom potential based molecular dynamics (MD) allow the identification of a protein's functional motions on a wide-range of time-scales, up to few tens of ns. However, functional large scale motions of proteins may occur on a…
In this study, we attempted to model vacancy ordered half Heusler compounds with 18 valence electron count (VHH) derived from 19 VEC compounds such as TiNiSb such that the compositions will be Ti0.75NiSb, Zr0.75NiSb and Hf0.75NiSb with…
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…
We demonstrate that a near-dissociation photoassociation resonance can be used to create a deeply bound molecular sample of ultracold NaCs. To probe the resulting vibrational distribution of the sample, we use a new technique that can be…
Collider testable low-scale seesaw models predict pseudo-Dirac heavy neutrinos, that can produce an oscillating pattern of lepton number conserving and lepton number violating events. We explore if such heavy neutrino-antineutrino…
Recently, the extremely sensitive torsion-rotation transitions in methanol have been used to set a tight constraint on a possible variation of the proton-to-electron mass ratio over cosmological time scales. In order to improve this…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
The capability to excite, probe, and manipulate vibrational modes is essential for understanding and controlling chemical reactions at the molecular level. Recent advancements in tip-enhanced Raman spectroscopies have enabled the probing of…
The sensitivity of all-sky searches for gravitational-wave pulsars is primarily limited by the finite availability of computing resources. Semicoherent searches are a widely-used method of maximizing sensitivity to gravitational-wave…