1,720,986 research outputs found
Ab initio studies on the isolated, hydrogen bonded and solvated N-methyl-acetamide: stationary points and intrinsic reaction coordinate
No full textStudio ab initio del comportamento conformazionale del PIDOTIMOD, un agente immuno stimolante sintetico
No full textAb-initio studies on the thermodynamics of the trans-cis isomerization of N-Methyl-Acetamide
No full textTheoretical investigations on the solvation process. III. STO double-zeta SCF calculations on the hydrated proton H5O2+
No full textSTO double-zeta SCF wavefunctions for various configurations of the HsO f associate have been computed. Results are discussed and compared with other authors' similar calculations on gaussian
bases.
An electrostatic picture of the monosolvation of H30+ is proposed as a fairly satisfactory one
'Ab initio studies on the isolated N-methyl-acetamide: stationary points and intrinsic reaction coordinate
No full textAb initio and density functional evaluations of the molecular conformations of beta-caryophyllene and 6-hydroxycaryophyllene
No full textThe four conformations of beta -caryophyllene (alpha alpha, alpha beta, beta alpha, and beta beta) were investigated ab initio at the 6-31G*/HF and MP2 levels and additionally hth density functional methods (B3LYP/6-31G*), as it concerns their relative thermodynamic stabilities. The alpha alpha is predicted to be the most stable geometry, in agreement with low-temperature NMR measurements. In the case of 6-hydroxycaryophyllene, the alpha alpha is still the most stable conformation when the configuration at C-6 is S, but when the configuration is reversed to R the beta beta geometry becomes the most stable one. This is again in agreement with NMR data. On the other hand, for both molecules the AM1 semiempirical model Hamiltonian fails to predict the alpha alpha as a low-energy geometry, mainly due to an incorrect description of the cyclobutane ring puckering. The interconversion paths among the different minima are also analyzed and discussed. The solvent effect (either chloroform or water) on the stability of the different conformers of beta -caryophyllene and 6-hydroxycaryophyllene was studied in the polarizable continuum model framework
Theoretical investigations on the solvation process - II. The monohydrated associates of some three-membered ring molecules
No full textThe conformation energies for monohydrated associates M. H20, where M stands for oxirane,
aziridine, oxaziridine and cyclopropene, have been obtained by using an electrostatic method, tested
in a preceding paper, which relies on SCF molecular potentials calculated exactly. Stable associates
have been found in the heterogroup region as well as near the bent bonds (single or double).
A discussion is made on the errors in calculating thermodynamic properties for such associates
in gas phase by using a priori calculations. As a numerical example the free energy change in the
association process is compared for two monohydrated associates of aziridine.The conformation energies for monohydrated associates M · H2O, where M stands for oxirane, aziridine, oxaziridine and cyclopropene, have been obtained by using an electrostatic method, tested in a preceding paper, which relies on SCF molecular potentials calculated exactly. Stable associates have been found in the heterogroup region as well as near the bent bonds (single or double). A discussion is made on the errors in calculating thermodynamic properties for such associates in gas phase by using a priori calculations. As a numerical example the free energy change in the association process is compared for two monohydrated associates of aziridine. © 1972 Springer-Verlag
Changes in cortical excitability and blood lactate after a fatiguing hand-grip exercise
No full textExcitability of primary hand motor cortex (PHMC), evaluated with transcranial magnetic stimulation by using the "1mV resting motor threshold" method, and capillary blood lactate were measured at the end, as well as 5 and 10min after a fatiguing hand-grip exercise. The relation between blood lactate and the amplitudes of motor-evoked potentials showed a significant direct proportionality. Blood lactate seems to exert a protective role on PHMC against fatigue reduction during extremely intensive isometric exercises
The effect of ''Full`` and ''Limited`` counterpoise corrections with different basis sets on the energy and equilibrium distances of hydrogen bonded dimers.
No full textThe decomposition of the SCF interaction energy in hydrogen bonded dimers corrected for basis set superposition errors: an examination of the basis set dependence.
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