the thermodynamic functions such as enthalpy (h), gibbs free energy (g) and entropy (s) ofpyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°c by usinggussian o3, software. first, the structural optimization of isolated pyrazole was done in the gas phaseby appling the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g(d) basissets. moreover, v...

In this study, inverse nodal problem is solved for the p-Laplacian operator with two potential functions. We present some asymptotic formulas which have been proved in [17,18] for the eigenvalues, nodal points and nodal lengths, provided that a potential function is unknown. Then, using the nodal points we reconstruct the potential function and its derivatives. We also introduce a solution of i...

Resonance Raman spectra were acquired for thiophene in cyclohexane solution with 239.5 and 266 nm excitation wavelengths that were in resonance with ∼240 nm first intense absorption band. The spectra indicate that the Franck-Condon region photodissociation dynamics have multidimensional character with motion mostly along the reaction coordinates of six totally symmetry modes and three nontotall...

We demonstrate near linear scaling of a new algorithm for computing smooth local coupled-cluster singles-doubles (LCCSD) correlation energies of quantum mechanical systems. The theory behind our approach has been described previously, [J. Subotnik and M. Head-Gordon, J. Chem. Phys. 123, 064108 (2005)], and requires appropriately multiplying standard iterative amplitude equations by a bump funct...

The minima hopping algorithm (MHOP) to find global minima on potential energy surfaces is used for protein structure prediction. The energy surface of the protein is represented with an all-atom OPLS force field and an implicit free energy solvation term. The system we studied here is the small 10-residue beta-hairpin mini-protein, chignolin. Starting from a completely extended structure, we fo...

Rovibrational states of four dimers formed by the light and the heavy isotopologues of the methane and water molecules are computed using a potential energy surface taken from the literature. The general rovibrational energy-level pattern characteristic to all systems studied is analyzed employing two models of a dimer: the rigidly rotating complex and the coupled system of two rigidly rotating...

A combined theoretical and experimental study was performed on diarylethenes and diarylethene-capped sexithiophenes aiming at an improved understanding of the electrochemical and photochemical ring-opening and ring-closing mechanisms. Theoretical calculations, based on DFT and TDDFT, suggested that the spatial distribution and the occupancy of the frontier orbitals determine and control the dia...

The effect of target location, speed, and handedness on the average total mechanical energy and movement efficiency is studied in 15 healthy subjects (7 males and 8 females with age 22.9 +/- 1.79 years old) performing full body reaching movements. The average total mechanical energy is measured as the time average of integration of joint power, potential energy, and kinetic energy respectively....

During walking, the centre of mass of the body moves like that of a 'square wheel': with each step cycle, some of its kinetic energy, E(k), is converted into gravitational potential energy, E(p), and then back into kinetic energy. To move the centre of mass, the locomotory muscles must supply only the power required to overcome the losses occurring during this energy transduction. African women...