Results 41 to 50 of about 1,596,183 (162)

Computational study on the Estramustine (EMCYT) and its active metabolites anticancer drugs 17-α-estradiol and nornitrogen

Results in Chemistry
Estramustine is a prodrug that undergoes metabolism in the human body into two active anticancer drugs, Nornitrogen mustard and Estradiol. Theoretical calculations were performed using the Gaussian 03 software package with Hartree–Fock (HF) theory and ...
Noor H.M. Saeed, Rana T. Ali, Shakir Mahmood Saied   +2 more
doaj   +1 more source

Nano-Scale core effects on electronic structure properties of gallium arsenide

Iraqi Journal of Physics, 2012
Ab – initio density function theory (DFT) calculations coupled with Large Unit Cell (LUC) method were carried out to evaluate the electronic structure properties of III-V zinc blend (GaAs). The nano – scale that have dimension (1.56-2.04)nm.
Mohammed T. Hussein
doaj  

Numerical investigation of the thermal-hydraulic performance of a novel parabolic trough wavy tubular receiver by using FMWNCT/oil-nanofluid coupled with fins

Case Studies in Thermal Engineering
This study employs a computational fluid dynamics (CFD) approach to assess the performance of a novel wavy profile tube receiver. It integrates rectangular fins and an Oil-based nanofluid, specifically utilizing Thermodyne GG-03 synthetic oil combined ...
S.M.A. Rahman, Salah Issa, Abdul Ghani Olabi, Mohammad Ali Abdelkareem   +3 more
doaj   +1 more source

Investigation of Newly Pyridazine Derivatives as Corrosion Inhibitors in Molar hydrochloric Acid. Part III: Computational Calculations

International Journal of Electrochemical Science, 2012
Quantum chemical calculations, based on DFT methods at B3LYP/6-31G** level of theory, were performed, by means of the GAUSSIAN 03 set of programs, on four recognized pyridazine compounds as corrosion inhibitors in acidic media. The objective of this work
Z. El Adnani, M. Mcharfi, M. Sfaira, A.T. Benjelloun, M. Benzakour, M. Ebn Touhami, B. Hammouti, M. Taleb   +7 more
doaj   +1 more source

ESTUDIO DE EFECTOS ASIMÉTRICOS Y DÍA DE LA SEMANA EN EL ÍNDICE DE VOLATILIDAD 'VIX' STUDY OF ASYMMETRIC AND DAY OF THE WEEK EFFECTS IN 'VIX'* VOLATILITY INDEX

Revista Ingenierías Universidad de Medellín, 2007
En este trabajo se estudian los efectos asimétricos y día de la semana en el Índice de Volatilidades VIX de la Chicago Board Option Exchange del 02/01/2003 al 30/03/2007.
Pilar Beatriz Álvarez Franco, Diego Alexánder Restrepo, Fredy Ocaris Pérez   +2 more
doaj  

Estudio espectroscópico experimental y computacional de Ibuprofeno y sus precursores de síntesis

La Granja: Revista de Ciencias de la Vida, 2015
Se presenta un estudio comparativo de los espectros infrarrojo (IR) y ultravioleta/visible (UV/VIS) de ibuprofeno, isobutilbenceno y 4-isobutilacetofenona obtenidos experimentalmente, con los calculados computacionalmente.
Sebastián Cuesta, Lorena Meneses
doaj   +1 more source

Theoretical and computational investigations on estimation of viscosity of ionic liquids for green adsorbent: Effect of temperature and composition

Case Studies in Thermal Engineering
Ionic liquids can be recognized as green adsorbent for water purification due to their superior characteristics compared to conventional organic solvents.
Zhaoxiong Han
doaj   +1 more source

Comparison study of CC and CH vibration frequencies and eelectronic properties for mono, Di, Tri, and tetra-rings layer of arm chair (SWCNTs)

Iraqi Journal of Physics, 2019
Semi-empirical methods were applied for calculating the vibration frequencies and IR absorption intensities for normal coordinates of the {mono (C56H28), di (C84H28), tri (C112H28) and tetra (C140H28)} -rings layer for (7,7) armchair single wall carbon ...
Huda N. Al-Ani
doaj   +1 more source

Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one

Journal of Spectroscopy, 2016
The theoretical and experimental vibrational frequencies of 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) were investigated. The experimental Laser-Raman spectrum (4000–100 cm−1) and FT-IR spectrum (4000–400 cm−1) of the newly synthesized compound ...
Yusuf Sert, Fatih Ucun, Gamal A. El-Hiti, Keith Smith, Amany S. Hegazy   +4 more
doaj   +1 more source

DFT study of the effect of substituents on the absorption and emission spectra of Indigo

Chemistry Central Journal, 2012
Background Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl), Sulfur (S), Selenium (Se) and Bromine (Br) substituents, as well as an analysis of the Hemi-Indigo molecule, were performed using the Gaussian 03 software ...
Cervantes-Navarro Francisco, Glossman-Mitnik Daniel   +1 more
doaj   +1 more source