Molecular structure, tautomer's, reactivity and inhibition studies on 6-Methyl-2-thiouracil for mild steel corrosion in aqueous HCl (1.00 M): Experimental and Theoretical Studies

Deliberate-Characterization for Ni(II)-Schiff Base Complexes: Promising In-Vitro Anticancer Feature that Matched MOE Docking-Approach

(2020) Hana M. Abumelha et al.   Journal of Inorganic and Organometallic Polymers and Materials

Structure of the SARS-CoV-2 spike receptor-binding domain bound to the ACE2 receptor

(2020) Jun Lan et al.   NATURE

Anti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidic medium: Gravimetric, electrochemical, DFT and molecular dynamics simulation investigations

(2020) Dhaybia Douche et al.   JOURNAL OF MOLECULAR LIQUIDS

Benzidine-based Schiff base compounds for employing as corrosion inhibitors for carbon steel in 1.0 M HCl aqueous media by chemical, electrochemical and computational methods

(2020) M.A. Bedair et al.   JOURNAL OF MOLECULAR LIQUIDS

Corrosion inhibition potential of 2-[(5-methylpyrazol-3-yl)methyl]benzimidazole against carbon steel corrosion in 1 M HCl solution: Combining experimental and theoretical studies

(2020) Karim Chkirate et al.   JOURNAL OF MOLECULAR LIQUIDS

New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor

(2019) Jesús Sánchez-Márquez   JOURNAL OF MOLECULAR MODELING

Adsorption and Computational Studies for Evaluating the Behavior of Silicon Based Compounds as Novel Corrosion Inhibitors of Carbon Steel Surfaces in Acidic Media

(2018) Mohamed A. Abbas et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Inhibitive effect of bithiophene carbonitrile derivatives on carbon steel corrosion in 1 M HCl solution: experimental and theoretical approaches

(2018) M. A. Bedair et al.   IONICS

Inhibition of mild steel corrosion by 1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile and synergistic effect of halide ion in 0.5 M H 2 SO 4

(2016) Punita Mourya et al.   APPLIED SURFACE SCIENCE

What is NBO analysis and how is it useful?

(2016) F. Weinhold et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Adsorption properties and inhibition of mild steel corrosion in 1 M HCl solution by some bipyrazolic derivatives: Experimental and theoretical investigations

(2015) H. Elmsellem et al.   Protection of Metals and Physical Chemistry of Surfaces

A new method for calculation of molecular hardness: A theoretical study

(2015) Savaş Kaya et al.   Computational and Theoretical Chemistry

Ketosulfone Drug as a Green Corrosion Inhibitor for Mild Steel in Acidic Medium

(2014) Prasanna B. Matad et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

From a Single Molecule to Molecular Crystal Architectures: Structural and Energetic Studies of Selected Uracil Derivatives

(2012) Katarzyna N. Jarzembska et al.   CRYSTAL GROWTH & DESIGN

Thioamide Compounds as Corrosion Inhibitors for Stainless Steel in H2SO4Solution

(2010) S. M. A. Hosseini et al.   CORROSION

Investigation of some Schiff base compounds containing disulfide bond as HCl corrosion inhibitors for mild steel

(2010) M. Behpour et al.   CORROSION SCIENCE

Tautomerism in 4-Hydroxypyrimidine,S-Methyl-2-thiouracil, and 2-Thiouracil

(2010) Barbara M. Giuliano et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Synergism between red tetrazolium and uracil on the corrosion of cold rolled steel in H2SO4 solution

(2009) Xianghong Li et al.   CORROSION SCIENCE

Corrosion inhibition of aluminum in hydrochloric acid solution by alkylimidazolium ionic liquids

(2009) QiBo Zhang et al.   MATERIALS CHEMISTRY AND PHYSICS

Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils

(2008) Raafat M. Issa et al.   APPLIED SURFACE SCIENCE

Molecular simulation, quantum chemical calculations and electrochemical studies for inhibition of mild steel by triazoles

(2008) K.F. Khaled   ELECTROCHIMICA ACTA

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS