Influence of the Vibrational Modes from the Organic Moieties in 2D Lead Halides on Excitonic Recombination and Phase Transition
Sign Up to like & getrecommendations! Published in 2020 at "Advanced Optical Materials"
DOI: 10.1002/adom.202001431
Abstract: 2D metal halide semiconductors have been intensively studied in the past few years due to their unique optical properties and potential for new‐generation photonic devices. Despite the large number of recent works, this class of… read more here.
Keywords: modes organic; phase transition; influence vibrational; vibrational modes ... See more keywords
Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2020.147033
Abstract: Abstract The paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination… read more here.
Keywords: phonon density; density functional; density states; density ... See more keywords
Soft Vibrational Modes Predict Breaking Events during Force-Induced Protein Unfolding.
Sign Up to like & getrecommendations! Published in 2018 at "Biophysical journal"
DOI: 10.1016/j.bpj.2017.11.3781
Abstract: We investigate the correlation between soft vibrational modes and unfolding events in simulated force spectroscopy of proteins. Unfolding trajectories are obtained from molecular dynamics simulations of a Gō model of a monomer of a mutant… read more here.
Keywords: modes predict; soft vibrational; predict breaking; force ... See more keywords
Two-dimensional discrete breathers in fcc metals
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.109737
Abstract: Abstract The interest in discrete breathers (DB), i.e. a time-periodic and spatially localized vibrational mode in a defect free nonlinear lattice, is related to their ability to localize vibrational energy of the order of several… read more here.
Keywords: discrete breathers; fcc metals; dimensional discrete; two dimensional ... See more keywords
Correlation between vibrational modes of A-site ions and microwave dielectric properties in (1−x) CaTiO3−x (Li0.5Sm0.5)TiO3 ceramics
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.09.198
Abstract: Abstract (1- x )CaTiO 3 - x (Li 0.5 Sm 0.5 )TiO 3 (0.7 ≤ x ≤ 0.8, CLST) ceramics with an orthorhombic perovskite structure were fabricated by a conventional solid-state reaction method. The effects of composition… read more here.
Keywords: dielectric properties; infrared reflection; microwave dielectric; site ... See more keywords
Vibrational modes and quantum zero-point energy of hydrogen in ZrH0.0155 and ZrH2
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2019.152832
Abstract: Abstract We report on an inelastic neutron scattering study of the proton dynamics in ZrH0.0155 and e-ZrH2. In particular, we present measurements of the incoherent dynamic structure factor, generalized vibrational density of states, and proton… read more here.
Keywords: zrh0 0155; 0155 zrh2; hydrogen; hydrogen atoms ... See more keywords
Vibrational modes of AgIn3Te5 and effect of laser irradiation
Sign Up to like & getrecommendations! Published in 2018 at "Vibrational Spectroscopy"
DOI: 10.1016/j.vibspec.2017.08.010
Abstract: Abstract Polycrystalline AgIn3Te5 has been synthesized by melt-quench technique. Phase homogeneity and crystal structure of AgIn3Te5 have been analyzed using X-ray diffraction (XRD). Vibrational modes and effect of laser irradiation on the surface of AgIn3Te5… read more here.
Keywords: laser; vibrational modes; spectroscopy; laser irradiation ... See more keywords
Contact-based and spheroidal vibrational modes of a hexagonal monolayer of microspheres on a substrate
Sign Up to like & getrecommendations! Published in 2017 at "Wave Motion"
DOI: 10.1016/j.wavemoti.2017.10.010
Abstract: Abstract We analytically study acoustic modes of a close-packed hexagonal lattice of spheres adhered to a substrate, propagating along a high-symmetry direction. The model, accounting for both normal and shear coupling between the spheres and… read more here.
Keywords: sphere sphere; contact based; spheroidal vibrational; based spheroidal ... See more keywords
Investigation of Surface and Bulk Vibrational Modes in SiC Polytypes using Spatially Resolved Monochromated HREELS
Sign Up to like & getrecommendations! Published in 2018 at "Microscopy and Microanalysis"
DOI: 10.1017/s1431927618002805
Abstract: Spatially resolved high resolution electron energy loss in a high energy resolution monochromated EELS system (HERMES) system has attracted a lot of attention after its inception while opening new avenues of research and many unanswered… read more here.
Keywords: system; surface; bulk vibrational; vibrational modes ... See more keywords
Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01171
Abstract: Normal vibrational modes are generally delocalized over the molecular system, which makes it difficult to assign certain vibrations to specific fragments or functional groups. We introduce a new approach, the Generalized Subsystem Vibrational Analysis (GSVA),… read more here.
Keywords: subsystem vibrational; vibrational analysis; intrinsic fragmental; generalized subsystem ... See more keywords
Localized Soft Vibrational Modes and Coherent Structural Phase Transformations in Rutile TiO2 Nanoparticles under Negative Pressure
Sign Up to like & getrecommendations! Published in 2022 at "Nano Letters"
DOI: 10.1021/acs.nanolett.2c01939
Abstract: We study the effect of size on the vibrational modes and frequencies of nanoparticles, by applying a newly developed, robust, and efficient first-principles-based method that we present in outline. We focus on rutile TiO2, a… read more here.
Keywords: structural phase; coherent structural; rutile tio2; localized soft ... See more keywords