Related Experiment Video
Updated: Jul 4, 2026

Study of Protein Dynamics via Neutron Spin Echo Spectroscopy
Published on: April 13, 2022
Molecular dynamics and transfer integral investigations of an elastic anharmonic model for phonon-induced spin
Kamel Boukheddaden1, Masamichi Nishino, Seiji Miyashita
1Groupe d'Etudes de la Matière Condensée, CNRS-Université de Versailles, 45 Avenue des Etats Unis, F-78035 Versailles Cedex, France. kbo@physique.uvsq.fr
Abstract:
Based on a vibronic description of the spin-crossover (SC) molecule, the electronic and elastic properties of a chain of anharmonically coupled SC molecules are studied by means of transfer integral (TI) and molecular dynamics (MD) simulations. The thermodynamical properties (high spin fraction and lattice deformation) are derived and show the existence of a first-order transition driven by the phonon field. The MD investigations of the velocity autocorrelation function evidenced that the density of phonon states shows a redshift and a broadening at high temperature, attributed to the enhancement of the phonon entropy. This result is discussed in relation to the thermal dependence of the dispersion relation omega(q) and that of the effective intermolecular elastic constant.
More Related Videos
13:58Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
Published on: September 28, 2016
09:17Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
Published on: March 1, 2022
Related Concept Videos
Spin–Spin Coupling Constant: Overview
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must have a...
Spin–Spin Coupling: One-Bond Coupling
NMR Spectroscopy: Spin–Spin Coupling
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...