Results 51 to 60 of about 87,527 (252)

Facilitating Hydrogen Evolution Reaction Activity in Alkaline Water Electrolysis via Formation of Ni‐Co2P Heterojunction

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Ni‐Co2P synthesized via a co‐sputtering method exhibits enhanced hydrogen evolution reaction (HER) activity. The formation of a heterojunction between Ni and Co2P plays a crucial role in this enhancement. At the Ni‐Co2P junction, water dissociation is significantly promoted, while the Ni sites facilitate efficient hydrogen evolution.
Junseok Sim, Wan Sik Kim, Jaekyum Kim, Asiya M. Tamboli, Younghan Jung, Sejin Im, JunSeok Oh, Jung Kyu Kim, Byung‐Hyun Kim, Chang‐Hee Kim   +9 more
wiley   +1 more source

Design, Synthesis, and Photophysical Studies of Functionalized Polyaromatic Isonitriles as Visible Light Photoredox Catalysts

European Journal of Organic Chemistry, EarlyView.
A new series of structurally rich polyaromatic isonitriles is presented as photoredox catalysts. Their photophysical properties are investigated by UV–Vis absorption and fluorescence measurements, combined with experimental and theoretical studies to evaluate both ground‐ and excited‐state redox properties.
Cristina Martini, Camilla Russo, Jussara Amato, Carmine Volpe, Francesca Brunelli, Laurence Grimaud, Maxime R. Vitale, Greta Donati, Andrea Basso, Mariateresa Giustiniano   +9 more
wiley   +1 more source

Non-empirical calculations of minimal energetic ways of addition of H₂F₂ and H₂Cl₂ molecules to acetylene and methylacetylene molecules

Тонкие химические технологии, 2012
Surfaces of potential energy of gas phase addition reactions of H2F2 and H2Cl2 molecules to acetylene and methyl acetylene molecules were examined. An ab initio calculation of H2F2 and H2Cl2 molecules was carried out.
Yu. B. Kirillov, N. M. Klimenko, O. N. Temkin   +2 more
doaj  

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

Pd‐Catalyzed Cyclotrimerization and Cycloaddition of 5,6‐Didehydrobenzo[8]annulenes (BenzoCOTynes): Formation of Nonplanar Tri[8]annulenes and Diels–Alder Cycloadducts

European Journal of Organic Chemistry, EarlyView.
A Pd(0)‐catalyzed cyclotrimerization of benzoCOTynes to form tri(benzo[8]annulenes) was developed. Three distinct isomers were isolated and structurally characterized by single‐crystal X‐ray diffraction. Ligand modulation proved crucial for enhancing regioselectivity: P(4‐OMePh), and (S)‐tBu‐Phox promoted the formation of the symmetric isomers.
Jesús Bello‐García, Jesús A. Varela, Carlos Saá   +2 more
wiley   +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

DSGE Model Forecasting: Rational Expectations Versus Adaptive Learning

Journal of Forecasting, EarlyView.
ABSTRACT This paper compares within‐sample and out‐of‐sample fit of a DSGE model with rational expectations to a model with adaptive learning. The Galí, Smets, and Wouters model is the chosen laboratory using quarterly real‐time euro area data vintages, covering 2001Q1–2019Q4.
Anders Warne
wiley   +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