نتایج جستجو برای: energy decomposition analysis eda
تعداد نتایج: 3432251 فیلتر نتایج به سال:
We have investigated the molecular geometries of a series of dicoordinated d(10)-transition-metal complexes ML2 (M=Co(-), Rh(-), Ir(-), Ni, Pd, Pt, Cu(+), Ag(+), Au(+); L=NH3, PH3, CO) using relativistic density functional theory (DFT) at ZORA-BLYP/TZ2P. Not all complexes have the expected linear ligand-metal-ligand (L-M-L) angle: this angle varies from 180° to 128.6° as a function of the metal...
The role of alkali metal cations in the stabilization of guanine quadruplexes: why K(+) is the best.
The alkali metal ion affinity of guanine quadruplexes has been studied using dispersion-corrected density functional theory (DFT-D). We have done computational investigations in aqueous solution that mimics artificial supramolecular conditions where guanine bases assemble into stacked quartets as well as biological environments in which telomeric quadruplexes are formed. In both cases, an alkal...
a 2-d heat conduction model has been solved by using the adomian decomposition method topredict the transient temperature and heat flux distribution in a thick solid that is irradiated by a laser source.the laser source may operate in a continuous wave (cw) mode or repeated pulse (rp) mode and may havearbitrary, spatial and temporal profiles.a generalized solution containing five-terms approxim...
Abstract Staggered decamethyl-ferrocene (*Fc) becomes the lower energy conformer at low temperature, whereas eclipsed of ferrocene (Fc) is more stable. The powerful infrared (IR) spectroscopy which has remarkably provided signatures in and staggered conformers recently employed to investigate methylation Fc. most significant consequences full Fc IR spectra are blue shift band ~ 800 cm −1 1500 *...
Regimes of High Confinement (H-mode) have been studied in the Alcator CMod tokamak [Hutchinson et al., Phys. Plasmas 1, 1511 (1994)]. Plasmas with no Edge Localized Modes (ELM-free) have been compared in detail to a new regime, Enhanced Dα (EDA). EDA discharges have only slightly lower energy confinement than comparable ELM-free ones, but show markedly reduced impurity confinement. Thus EDA dis...
Composite solid propellants were prepared with and without nano-alloys (Ti-Co, Ti-Ni, Ti-Zn), where nano-alloys used as catalyst. These nano-alloys are prepared by hydrazine reduction method. Catalytic properties of these nanomaterials were measured on Ammonium perchorate/hydroxyterminatedpolybutadiene propellant by thermogravimetery analysis and differential thermal analysis. Both experimental...
The novel 3-methyladenine DNA glycosylase enzyme from oral pathogen Streptococcus sanguinisin involves in DNA repair mechanisms and participates in base excision repair. Its 3D structure is still unknown which may be a potential drug target, therefore here we proposed its putative 3D structure by homology modeling approach. EsyPred3d software produced more precise modeled structure as compare t...
Quantum chemical calculations at the DFT level have been carried out to analyze quantitatively the Ru–(NO), Ru–(NO) and Ru–(NO) bonds in trans-[Ru(NH3)4(L)(NO)] and trans[Ru(NH3)4(L)(NO)] complexes, where L = 4-picoline (4-pic), C-bound imidazole (imC), N-bound imidazole (imN), nicotinamide (nic), pyridine (py), and pyrazine (pz). Equilibrium geometries and the vibrational frequencies are repor...
Glucose-induced changes of artery anatomy and function account for diabetic vascular complications, which heavily impact disease morbidity and mortality. Since fibronectin containing extra domain A (EDA + FN) is increased in diabetic vessels and participates to vascular remodeling, we wanted to elucidate whether and how EDA + FN is implicated in diabetes-induced endothelial dysfunction using is...
at many circumstances, in heat exchange processes several exchangers were used with different cost laws due to their pressure ratings, materials of construction and exchange3r types. in such circumstances traditional methods of pinch technology can not be led to minimum total annual cost may cause some other disadvantages like more complexity or higher maintenance. in this research work a new a...
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