Results 301 to 310 of about 2,313,045 (347)

An algorithm for calculating intramolecular angle-dependent forces on vector computers

Journal of Computational Physics, 1992
We describe an approach based on projection methods for the calculation of angle-bending and torsional forces in molecular dynamics simulations. These forces are important in molecular dynamics simulations of systems containing polyatomic molecules. A significant speedup can be achieved using projection methods, because they require fewer high-cost ...
P. G. Moore, J. H. Dunn, M. Nagumo, S. G. Lambrakos   +3 more
openaire   +2 more sources

Close intramolecular sulfur–oxygen contacts: modified force field parameters for improved conformation generation

Journal of Computer-Aided Molecular Design, 2012
Dmitry Lupyan, Yuriy A. Abramov, Woody Sherman   +2 more
openalex   +2 more sources

A force field model for the transition structures of intramolecular nitrile oxide cycloadditions

Tetrahedron Letters, 1992
Abstract A force field model for nitrile oxide cycloadditions accounts for observed diastereoselectivities in inter- and intramolecular reactions controlled by steric factors.
Yun-Dong Wu, Yun-Dong Wu, Kendall N. Houk, Kendall N. Houk, Laura Raimondi, Laura Raimondi, Frank K. Brown, Frank K. Brown   +7 more
openaire   +3 more sources

Inter- and intramolecular force constants of some trihalides of the fifth group in the gas, liquid and solid

, 1993
The Raman spectra of trihalides of the Fifth Group, BiCl3, AsCl3, AsBr3, SbBr3 and PCl3, in the gas, liquid and solid were obtained. A normal coordinate analysis was performed.
A. Kondyurin, N. Byelousova, S. Byelousova, A. Kozulin   +3 more
semanticscholar   +1 more source

Characterization of Intermolecular and Intramolecular Interactions with the Atomic Force Microscope

2014
The atomic force microscope (AFM) is a powerful nanoscale instrument that is capable of simultaneously imaging biomolecules and measuring the forces between biomolecules attached to the probe and the surface. In this review, we provide an introduction to the experimental and theoretical considerations that are involved in studying single molecular ...
Lee, Gil U, Ivanov, Krasimir, Kilinc, Devrim, Martines, Elena, Blasiak, Agata, Li, Peng, Higgins, Michael J   +6 more
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.
openaire   +3 more sources

On the Effects of Intramolecular van der Waals Forces

The Journal of Chemical Physics, 1960
Evidence for the existence of strong nonbonded repulsions between atoms bonded to a given atom is cited. It is observed that bond angles in ethylene derivatives and related molecules can be correlated with a simple ``hard sphere'' model in which atomic positions are presumed to be governed by the sizes of spherical atoms packed around a given atom ...
openaire   +2 more sources

Dependence of nonadiabatic intramolecular dissociative electron transfers on stereochemistry and driving force

Journal of Electroanalytical Chemistry, 2011
The intramolecular dissociative electron transfer (ET) across donor–bridge–acceptor (D–B–A) systems consisting of a series of trans ring-substituted 4-benzoyloxy-1-methylcyclohexyl bromides in N,Ndimethylformamide has been studied by cyclic voltammetry.
ANTONELLO, SABRINA, VENZO A, MARAN, FLAVIO   +2 more
openaire   +4 more sources

Intramolecular Force Fields and Vibrational Amplitudes of Disulfur Monoxide Isotopes

Spectroscopy Letters, 1977
Abstract The force constants of S2O have been calculated smploying GVFF and UBFF models. The reliability of the set of force constants have been examined. The mean amplitudes of vibration have also been evaluated at three temperatures, viz., 0°K, 298·15°K and 500°K. The results have been briefly discussed.
Rohitashava, A. N. Pandey, R. K. Goel
openaire   +2 more sources

Intramolecular force field for carboxylate Pt(II)-complexes

Theoretical Chemistry accounts, 2022
Diego F. S. Paschoal, Hélio F. Dos Santos   +1 more
semanticscholar   +1 more source