Local density approximation (LDA), several popular general gradient approximation (GGA), hybrid module based density functional theoretical methods: SVWN, BLYP, PBE, HCTH, B3LYP, PBE1PBE, B1LYP, and BHandHLYP, and some nonstandard hybrid methods are applied in geometry prediction for C60 and C70. HCTH with 3-21G basis set is found to be one of the best methods for fullerene structural predictio...

A fast method is described for evaluating multiple exchange matrices in a Gaussian atomic orbital basis. For insulators, it is asymptotically linear scaling, and is a generalization of the linear scaling exchange (LinK) method, which was formulated for a single exchange matrix [J. Chem. Phys. 109 (1998) 1663]. It is employed to evaluate exchange-type contractions of all derivative density matri...

The potential energy surface of gaseous glycine determined years ago in the ab initio B3LYP/6-311++G** calculations is composed of thirteen stable conformers. We performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (I)]. Thecalculations were carr...

Sepsis is a life-threatening clinical condition that is particularly serious among the elderly who experience considerably higher mortality rates compared with younger patients. Using a sterile endotoxemia model, we previously reported age-dependent mortality in conjunction with enhanced coagulation and insufficient levels of anti-coagulant factor activated protein C (aPC). The purpose of the p...

The syntheses of new tetraaza macrocyclic compounds of variable ring sizes by non-template methods and their characterization with the help of elemental analysis and spectroscopic techniques (FT-IR, 1 H-NMR, and 13 C-NMR) have been reported in detail. The vibrational frequencies determined experimentally are compared with those obtained theoretically from density functional theory (DFT) and Har...

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 the hardness swct was calculated with b3lyp,hf method and 3-21g,6-31g,6-311g basis set .then it was investigated with the best method(b3lyp) and basis set(6-31g) to study the adsorption effects co2 on the hardness of swcnt with gap homo-lumo in two shape: horizontal, vertical and top-center-bridge and we also provide the effects of co2 adsorption on the electronic properties(dos) ...

1 Translation of the executive summary of the rapid report “Nutzenbewertung nichtmedikamentöser Behandlungsstrategien bei Patienten mit essenzieller Hypertonie: Rauchverzicht” (Version 1.0; Status: 04.10.2011). Please note: This translation is provided as a service by IQWiG to English-language readers. However, solely the German original text is absolutely authoritative and legally binding. IQW...

Using the Density Functional Theory (DFT) level by means of 3-21G, 6-31G and 6-31+G (d) basissets, the structural optimization of isolated Pyrazole and Pyrazoline was done in the gas phase. Then,the calculation about the solvent effect on the stability energies of Pyrazole and Pyrazoline wasperformed for the ten solvents using PCM model method at B3LYP/6-31+G(d) and then the dielectriceffects o...

The results of ab initio molecular orbital calculations of excited states and electronic couplings (for energy transfer) between the B800 and B850 bacteriochlorophyll a (Bchl) chromophores in the peripheral lightharvesting complex (LH2) of the purple photosynthetic bacterium Rhodopseudomonas acidophila are reported. Electronic couplings are estimated from “supermolecule” calculations of Bchl di...