Results 231 to 240 of about 11,436 (251)
Some of the next articles are maybe not open access.
Intrinsic Torsional Viscosity in a Narrow Tube of Nematic Liquid Crystal†
Molecular Crystals and Liquid Crystals, 1991We dcscribe two phenomena which can occur in crystalline liquids and which are analogues of effects that occur in superconductors. The first concerns the acquisition of torsional viscosity.
P. M. Goldbart, P. Ao
openaire +1 more source
Torsion and bending periodic boundary conditions for modeling the intrinsic strength of nanowires
Journal of the Mechanics and Physics of Solids, 2008zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Cai, Wei +3 more
openaire +1 more source
The Journal of Chemical Physics, 2003
Intrinsic reaction coordinate (IRC) calculations of the torsional potentials of C2H6, CH3CD3, and C2D6 have been carried out at the MP2/6-31++G** level. The C2H6 potential was corrected at the coupled-cluster single double (triple) [CCSD(T)] level with extrapolation to the complete basis set limit (CBS).
Arthur M. Halpern, Eric D. Glendening
openaire +1 more source
Intrinsic reaction coordinate (IRC) calculations of the torsional potentials of C2H6, CH3CD3, and C2D6 have been carried out at the MP2/6-31++G** level. The C2H6 potential was corrected at the coupled-cluster single double (triple) [CCSD(T)] level with extrapolation to the complete basis set limit (CBS).
Arthur M. Halpern, Eric D. Glendening
openaire +1 more source
Quantum calculation of the intrinsic torsional barrier of C-C and C-O bonds
Theoretica Chimica Acta, 1982PCILO and ab initio calculations have been performed to investigate the energies associated to rotation about the central bond in n-butane and methyl ethyl ether. Quantum mechanical energies have been fit to a classical intramolecular force field, containing torsional and nonbonded (Lennard-Jones 6–12 plus Coulomb) contributions, with a standard ...
Camillo Tosi, Rolf Hilgenfeld
openaire +1 more source
Journal of Chemical Information and Modeling, 2017
Intrinsically disordered proteins (IDPs) carry out crucial biological functions in essential biological processes of life. Because of the highly dynamic and conformationally heterogeneous nature of the disordered states of IDPs, molecular dynamics simulations are becoming an indispensable tool for the investigation of the conformational ensembles and ...
Ya Gao 0004 +3 more
openaire +2 more sources
Intrinsically disordered proteins (IDPs) carry out crucial biological functions in essential biological processes of life. Because of the highly dynamic and conformationally heterogeneous nature of the disordered states of IDPs, molecular dynamics simulations are becoming an indispensable tool for the investigation of the conformational ensembles and ...
Ya Gao 0004 +3 more
openaire +2 more sources
The Journal of Chemical Physics, 2004
Intrinsic reaction coordinate (IRC) calculations of the internal rotation (torsional) potentials for H2O2 and its isotopomers HDO2 and D2O2 were carried out at the CCSD(T)/CBS//aug-cc-pVDZ level. Two extrapolation methods were used to obtain energies in the complete basis set (CBS) limit.
Arthur M, Halpern, Eric D, Glendening
openaire +2 more sources
Intrinsic reaction coordinate (IRC) calculations of the internal rotation (torsional) potentials for H2O2 and its isotopomers HDO2 and D2O2 were carried out at the CCSD(T)/CBS//aug-cc-pVDZ level. Two extrapolation methods were used to obtain energies in the complete basis set (CBS) limit.
Arthur M, Halpern, Eric D, Glendening
openaire +2 more sources
The Journal of Physical Chemistry B, 1999
The intrinsic conformational energetics of macromolecules are an important contribution to their structure and dynamics. This information, however, is lacking for most dihedrals about rotatable bonds in nucleic acids. To bridge this gap, high-level ab initio quantum mechanical calculations have been performed on a number of furanose-based model ...
Nicolas Foloppe, Alexander D. MacKerell
openaire +1 more source
The intrinsic conformational energetics of macromolecules are an important contribution to their structure and dynamics. This information, however, is lacking for most dihedrals about rotatable bonds in nucleic acids. To bridge this gap, high-level ab initio quantum mechanical calculations have been performed on a number of furanose-based model ...
Nicolas Foloppe, Alexander D. MacKerell
openaire +1 more source
The intrinsic torsion of SU(3) and G_2 structures
2002We analyse the relationship between the components of the intrinsic torsion of an SU(3) structure on a 6-manifold and a G_2 structure on a 7-manifold. Various examples illustrate the type of SU(3) structure that can arise as a reduction of a metric with holonomy G_2.
Chiossi, Simon +1 more
openaire +1 more source
Journal of Applied Mechanics
Abstract We present a model for incremental deformations of an elastic solid reinforced by a single family of fibers that offer resistance to extension, flexure, and torsion. The theory is cast in the setting of small-on-large deformations and provides a framework for the multiscale analysis of bifurcation of equilibria in fibrous ...
R C Mcavoy, Steigmann, David J.
openaire +1 more source
Abstract We present a model for incremental deformations of an elastic solid reinforced by a single family of fibers that offer resistance to extension, flexure, and torsion. The theory is cast in the setting of small-on-large deformations and provides a framework for the multiscale analysis of bifurcation of equilibria in fibrous ...
R C Mcavoy, Steigmann, David J.
openaire +1 more source
Intrinsic and torsional diastereoisomers. The optical purity of (+)-(S)-deoxyephedrine
Journal of the American Chemical Society, 1970John Jacobus, Taylor B. Jones
openaire +1 more source