Results 241 to 250 of about 1,951,898 (293)

Capturing Carbohydrate Conformations and Hydration Interactions with a Polarizable Bond Dipole Potential. [PDF]

Molecules
Bai MY, Zheng XH, Gao SS, Jiang XN, Zhu JY, Hao Q, Gong LD, Wang L, Wang CS.   +8 more
europepmc   +1 more source

Phase Coexistence in Thermoresponsive PNIPAM Hydrogels Triggered by Mechanical Forces. [PDF]

Macromolecules
Cohen N.
europepmc   +1 more source

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Bonds and Intramolecular Forces

Journal of Chemical Physics, 1962
Oktay Sinanoğlu
exaly   +2 more sources

Force-field model for intramolecular radical additions

Journal of Organic Chemistry, 1987
Ce modele permet de prevoir de facon precise la regioselectivite et la stereoselectivite des reactions de cyclisation des radicaux ...
Kendall Houk
exaly   +2 more sources

Analysis of two intramolecular proton transfer processes in terms of the reaction force

Journal of Chemical Physics, 2004
The negative derivative of the potential energy along an intrinsic reaction coordinate defines a force that has qualitatively a universal form for any process having an energy barrier: it passes through a negative minimum before the transition state, at which it is zero, followed by a positive maximum.
Alejandro Toro-Labbe, Soledad Gutiérrez-Oliva, Peter Politzer   +2 more
exaly   +6 more sources

Intramolecular screening of intermolecular forces

The Journal of Chemical Physics, 1993
By use of nonlocal polarizability densities, we analyze the intramolecular screening of intermolecular fields. For two interacting molecules A and B with weak or negligible charge overlap, we show that the reaction field and the field due to the unperturbed charge distribution of the neighboring molecule are screened identically via the Sternheimer ...
Ying Q. Liang, K. L. C. Hunt
openaire   +1 more source

The driving forces for twisted or planar intramolecular charge transfer†

Physical Chemistry Chemical Physics, 2015
The driving forces for twisting or planarization of excited D–A (donor–acceptor)-type chromophore have been investigated.
Cheng Zhong
exaly   +3 more sources

The conformation of aniline and its intramolecular force

Journal of Molecular Structure: THEOCHEM, 1991
Abstract The greatest possible conjugation energy of aniline arises from the crystal structure rather than from the planar geometry, as far as the whole molecule is concerned. The force pushing the nitrogen frame out of the phenyl ring in order to maintain the greatest possible aromaticity of the phenyl ring arises mainly from the π interaction ...
Zhong Heng Yu, Ming Qian Jiang
openaire   +1 more source

Intramolecular relaxation in dynamic force spectroscopy

The European Physical Journal Special Topics, 2014
In dynamic force spectroscopy, bond breaking is induced by external dynamic loading. Model parameters of the molecular energy landscape are then inferred from the measured rupture force statistics. Here we discuss a systematic unified theory that captures both previously separate limits of slow and fast loading, corresponding to the diverse conditions ...
S. Sturm, J. T. Bullerjahn, K. Kroy
openaire   +1 more source