Polymer Mechanochromism from Force-Tuned Excited-State Intramolecular Proton Transfer
Journal of the American Chemical Society, 2022 Real-time monitoring of strain/stress in polymers is a big challenge to date. Herein, we for the first time report an ESIPT (excited-state intramolecular proton transfer)-based mechanochromic mechanophore (MM). The synthesis of target MM PhMz-4OH [(2-hydroxyphenyl)benzimidazole with four aliphatic hydroxyls] is quite facile.
Huan Hu +4 more
openaire +5 more sources
Development of an Electron-Atom Compton Scattering Apparatus Using a Picosecond Pulsed Electron Gun
Atoms, 2021 An apparatus has been developed for electron-atom Compton scattering experiments that can employ a pulsed laser and a picosecond pulsed electron beam in a pump-and-probe scheme. The design and technical details of the apparatus are described. Furthermore,
Yuichi Tachibana +3 more
doaj +1 more source
Configurational temperature control for atomic and molecular systems [PDF]
, 1994 A new configurational temperature thermostat suitable for molecules with holonomic constraints is derived. This thermostat has a simple set of motion equations, can generate the canonical ensemble in both position and momentum space, acts homogeneously ...
Braga, C., Travis, K.P.
core +6 more sources
Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals [PDF]
, 2015 In traditional molecular mechanics force fields, intramolecular non-bonded interactions are modelled as intermolecular interactions, and the form of the torsion potential is based on the conformational profiles of small organic molecules.
Galek, P, Price, SL, Uzoh, OG
core +1 more source
Simulation of borosilicate glasses with non-constant force field molecular dynamics
Chimica Techno Acta, 2018 In this study the simulation of microscopical behavior of borosilicate glasses was conducted with non-constant force field molecular dynamics. The suggested model consists of classical pair potentials in the Buckingham form, long range Coulomb ...
Anton A. Raskovalov
doaj +1 more source
Intramolecular dynamics. I. Curvilinear normal modes, local modes, molecular anharmonic Hamiltonian, and application to benzene [PDF]
, 1991 The Hamiltonian based on curvilinear normal modes and local modes (CNLM) is discussed using Wilson's exact vibrational Hamiltonian as basis, the CNLM representation diagonalizing only the normal mode block of FG matrix in curvilinear internal coordinates.
Klippenstein, Stephen J. +2 more
core +1 more source
Research Progress on Acid Resistance Modification of Enzymes and Application in Ochratoxin A Degradation [PDF]
Shipin Kexue, 2023 Proteases have the advantages of high catalytic efficiency and strong specificity, which are widely used in food, chemical, medicine and other industrial fields.
ZHAO Zitong, ZHANG Zhenzhen, ZHANG Haoxiang, RUAN Li, LIANG Zhihong, WANG Honglei
doaj +1 more source
Microscopic mechanisms of thermal and driven diffusion of non rigid molecules on surfaces [PDF]
, 2002 The motion of molecules on solid surfaces is of interest for technological applications such as catalysis and lubrication, but it is also a theoretical challenge at a more fundamental level.
A. Fasolino +19 more
core +2 more sources
Frontiers in Chemistry, 2019 We theoretically investigate graphene layers, proposing them as membranes of subnanometer size suitable for CH4/N2 separation and gas uptake. The observed potential energy surfaces, representing the intermolecular interactions within the CH4/N2 gaseous ...
Jelle Vekeman +8 more
doaj +1 more source
Marine Drugs, 2021 Floating chirality restrained distance geometry (fc-rDG) calculations are used to directly evolve structures from NMR data such as NOE-derived intramolecular distances or anisotropic residual dipolar couplings (RDCs).
Stefan Immel +2 more
doaj +1 more source