Path integral Brownian chain molecular dynamics: A simple approximation of quantum vibrational dynamics
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26989
Abstract: An approximate approach to quantum vibrational dynamics, “Brownian chain molecular dynamics (BCMD),” is proposed to alleviate the chain resonance and curvature problems in the imaginary time‐based path integral (PI) simulation. Here the non‐centroid velocity is… read more here.
Keywords: path integral; molecular dynamics; quantum vibrational; vibrational dynamics ... See more keywords
Vibrational dynamics of 4-fluorobenzaldehyde from periodic DFT calculations
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cpletx.2019.100006
Abstract: Abstract A thorough vibrational portrait of 4-fluorobenzaldehyde is presented, covering Infrared (Mid- and Far-), Raman and Inelastic Neutron Scattering (INS) spectra. Periodic DFT calculations (CASTEP) of a model 4FB crystal proved useful for vibrational assignment,… read more here.
Keywords: vibrational dynamics; periodic dft; fluorobenzaldehyde periodic; dft calculations ... See more keywords
Vibrational dynamics of paramagnetic particles and processes of separation of granular materials
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Engineering Science"
DOI: 10.1016/j.ijengsci.2019.05.002
Abstract: Abstract In this paper we consider the problem of dry magnetic separation simulations for granular material. Magnetic separator for dry magnetic enrichment of paramagnetic particles, in which the vibration effect is used as a disaggregation… read more here.
Keywords: paramagnetic particles; particles processes; dynamics paramagnetic; vibrational dynamics ... See more keywords
Substrate Binding Stiffens Aspartate Aminotransferase by Altering the Enzyme Picosecond Vibrational Dynamics
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c01900
Abstract: Protein dynamics on various time scales from femtoseconds to milliseconds impacts biological function by driving proteins to conformations conducive to ligand binding and creating functional states in enzyme catalysis. Neutron vibrational spectroscopy carried out by… read more here.
Keywords: substrate binding; vibrational dynamics; binding stiffens; picosecond ... See more keywords
Vibrational dynamics of the type-I clathrates A8Sn44□2 (A = Cs, Rb, K) from lattice-dynamics calculations, inelastic neutron scattering, and specific heat measurements
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Applied Physics"
DOI: 10.1063/1.5117217
Abstract: We report on a joint theoretical and experimental study of the vibrational dynamics of the type-I clathrates A8Sn44□2 (A = K, Rb, Cs, and □ stands for a vacancy) by high-resolution inelastic neutron scattering experiments combined with… read more here.
Keywords: type clathrates; vibrational dynamics; neutron scattering; dynamics type ... See more keywords
Vibrational Dynamics of Ferroelectric K(Ta1-xNbx)O3 Studied by Inelastic Light Scattering
Sign Up to like & getrecommendations! Published in 2019 at "Ferroelectrics"
DOI: 10.1080/00150193.2019.1569991
Abstract: Abstract The Fano resonance of non-doped KTa1-xNbxO3 (x = 0.32) single crystals was investigated by the Raman spectroscopy. The intensity of central peak (CP) and parameters of the Fano resonance revealed a significant anomaly in the vicinity… read more here.
Keywords: ta1 xnbx; ferroelectric ta1; vibrational dynamics; fano resonance ... See more keywords
Ultrafast infrared spectroscopy with single molecular ions
Sign Up to like & getrecommendations! Published in 2019 at "New Journal of Physics"
DOI: 10.1088/1367-2630/ab3549
Abstract: We propose a method to investigate the vibrational dynamics of a single polyatomic molecular ion that is co-trapped with an atomic ion. Quantum logic techniques will be used to detect the recoil of a single… read more here.
Keywords: ultrafast infrared; infrared spectroscopy; molecular ions; single molecular ... See more keywords
Neural Networks Reveal the Impact of the Vibrational Dynamics in the Prediction of the Long-Time Mobility of Molecular Glassformers
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23169322
Abstract: Two neural networks (NN) are designed to predict the particle mobility of a molecular glassformer in a wide time window ranging from vibrational dynamics to structural relaxation. Both NNs are trained by information concerning the… read more here.
Keywords: time; neural networks; prediction; mobility molecular ... See more keywords