نتایج جستجو برای: torsional parameters
تعداد نتایج: 584534 فیلتر نتایج به سال:
Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH(3)COOCH(3), CD(3)COOCH(3), and CH(3)COOCD(3)), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4457 cm(-1). The potential energy surface presen...
Torsional dynamic analysis of carbon nanotubes under the effect of longitudinal magnetic field is carried out in the present study. Torque effect of an axial magnetic field on a carbon nanotube has been defined using Maxwell’s relation. Nonlocal governing equation and boundary conditions for carbon nanotubes are obtained by using Hamilton’s minimum energy principle. Eringen’s nonlocal stress gr...
the present paper studies the possibility of propagation of torsional surface waves in an inhomogeneous anisotropic layer lying between two heterogeneous half-spaces (upper and lower half-space). both the half-spaces are assumed to be under compressive initial stress. the study reveals that under the assumed conditions, a torsional surface wave propagates in the medium. the dispersion relation ...
The parameters for the OPLS-AA potential energy function have been extended to include some functional groups that are present in macrocyclic polyketides. Existing OPLS-AA torsional parameters for alkanes, alcohols, ethers, hemiacetals, esters, and ketoamides were improved based on MP2/aug-cc-pVTZ and MP2/aug-cc-pVDZ calculations. Nonbonded parameters for the sp(3) carbon and oxygen atoms were ...
New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (bonding) and interaction (nonbonding) terms of the force field and among the solvent-solvent, solvent-solute, and solute-solute interactions. Optimization of the internal paramet...
One of the signs of the cerebellar ocular motor syndrome is the inability to maintain horizontal and vertical fixation. Typically, in the presence of cerebellar atrophy, the eyes show horizontal gaze-evoked and vertical downbeat nystagmus. We investigated whether or not the cerebellar ocular motor syndrome also includes a torsional drift and, specifically, if it is independent from the drift in...
AIM To compare the intraoperative performance and postoperative outcome after microcoaxial torsional phacoemulsification using either a Kelman or balanced phaco tip. METHODS Cataracts were treated using 2.2 mm microcoaxial torsional phacoemulsification using either a 45-degree mini-flared Kelman(®) or a 45-degree Intrepid(®) Balanced phaco tip. Intraoperative measurements included total ultra...
Band positions and intensities for the far-infrared bands of ethyl methyl ether are variationally determined from a three-dimensional (3D) potential energy surface calculated with CCSD(T)/cc-pVTZ theory. For this purpose, the energies of 181 selected geometries computed optimizing 3n-9 parameters are fitted to a 3D Fourier series depending on three torsional coordinates. The zero point vibratio...
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