The vibrational spectrum of crystalline benzoic acid: Inelastic neutron scattering and density functional theory calculations

2001 ◽  
Vol 115 (7) ◽  
pp. 3241-3248 ◽  
Author(s):  
M. Plazanet ◽  
N. Fukushima ◽  
M. R. Johnson ◽  
A. J. Horsewill ◽  
H. P. Trommsdorff
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectrum ◽  
Benzoic Acid ◽  
Neutron Scattering ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Density Functional Theory Calculations ◽  
Inelastic Neutron ◽  
Functional Theory

scholarly journals On the microscopic dynamics of the ‘Einstein solids’ AlV2Al20 and GaV2Al20, and of YV2Al20: a benchmark system for ‘rattling’ excitations

2015 ◽  
Vol 17 (38) ◽  
pp. 24837-24850 ◽  
Author(s):  
Michael Marek Koza ◽  
Hannu Mutka ◽  
Yoshihiko Okamoto ◽  
Jun-ichi Yamaura ◽  
Zenji Hiroi
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Neutron Scattering ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Functional Theory ◽  
Inelastic Response ◽  
Benchmark System

The inelastic response of AV2Al20 (with A = Al, Ga and Y) was probed by high-resolution inelastic neutron scattering experiments and density functional theory (DFT) based lattice dynamics calculations (LDC).

scholarly journals Solid wetting-layers in inorganic nano-reactors: the water in imogolite nanotube case

2020 ◽  
Vol 2 (5) ◽  
pp. 1869-1877 ◽  
Author(s):  
Geoffrey Monet ◽  
Erwan Paineau ◽  
Ziwei Chai ◽  
Mohamed S. Amara ◽  
Andrea Orecchini ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Neutron Scattering ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Original Structure ◽  
Functional Theory ◽  
Inner Surface ◽  
Wetting Layers

The discovery of an original structure of the water at the inner surface of inorganic aluminogermanate nanotubes and its specific dynamics are reported, based on density functional theory molecular dynamics and inelastic neutron scattering.

scholarly journals Understanding the Structure and Dynamics of Nanocellulose-Based Composites with Neutral and Ionic Poly(methacrylate) Derivatives Using Inelastic Neutron Scattering and DFT Calculations

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1689
Author(s):  
Carla Vilela ◽  
Carmen S. R. Freire ◽  
Catarina Araújo ◽  
Svemir Rudić ◽  
Armando J. D. Silvestre ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Density Functional Theory Calculations ◽  
Inelastic Neutron ◽  
Spectral Lines ◽  
Model Systems ◽  
Functional Theory ◽  
Bacterial Nanocellulose ◽  
Structure And Dynamics

Bacterial nanocellulose (BC)-based composites containing poly(2-hydroxyethyl methacrylate) (PHEMA), poly(methacroylcholine chloride) (PMACC) or poly(methacroylcholine hydroxide) (PMACH) were characterized by inelastic neutron scattering (INS) spectroscopy, combined with DFT (density functional theory) calculations of model systems. A reasonable match between calculated and experimental spectral lines and their intensities was used to support the vibrational assignment of the observed bands and to validate the possible structures. The differences between the spectra of the nanocomposites and the pure precursors indicate that interactions between the components are stronger for the ionic poly(methacrylate) derivatives than for the neutral counterpart. Displaced anions interact differently with cellulose chains, due to the different ability to compete with the O–H···O hydrogen bonds in cellulose. Hence, the INS is an adequate technique to delve deeper into the structure and dynamics of nanocellulose-based composites, confirming that they are true nanocomposite materials instead of simple mixtures of totally independent domains.

Inelastic Neutron Scattering and Density Functional Theory-Molecular Dynamics Study of Si Dynamics in Ti3 SiC2

2013 ◽  
Vol 97 (3) ◽  
pp. 916-922 ◽  
Author(s):  
Gordon J. Kearley ◽  
Veronica Gray ◽  
Daniel P. Riley ◽  
Oliver Kirstein ◽  
Ramzi Kutteh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Neutron Scattering ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document