Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches

Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model

(2016) Zilong Zheng et al.   Journal of Physical Chemistry Letters

Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study

(2016) Savaş Kaya et al.   Journal of the Taiwan Institute of Chemical Engineers

Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview

(2015) I.B. Obot et al.   CORROSION SCIENCE

Experimental and theoretical studies of benzalkonium chloride as an inhibitor for carbon steel corrosion in sulfuric acid

(2015) Lei Guo et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Molecular docking, theoretical calculations and potentiometric studies of some azo phenols

(2015) A.A. El-Bindary et al.   JOURNAL OF MOLECULAR LIQUIDS

A new equation for calculation of chemical hardness of groups and molecules

(2015) Savaş Kaya et al.   MOLECULAR PHYSICS

Density functional theory and molecular dynamics simulation study on corrosion inhibition performance of mild steel by mercapto-quinoline Schiff base corrosion inhibitor

(2015) Sourav Kr. Saha et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Calculation of diffusion coefficient of long chain molecules using molecular dynamics

(2015) Tanmoy Chakraborty et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Adsorption and corrosion inhibition effect of Schiff base molecules on the mild steel surface in 1 M HCl medium: a combined experimental and theoretical approach

(2015) Sourav Kr. Saha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity

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

Proton affinity and molecular basicity of m - and p -substituted benzamides in gas phase and in solution: A theoretical study

(2014) Zaki S. Safi et al.   CHEMICAL PHYSICS LETTERS

Novel benzimidazole derivatives as corrosion inhibitors of mild steel in the acidic media. Part II: Theoretical studies

(2014) Ziyi Cao et al.   CORROSION SCIENCE

Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives

(2014) I.B. Obot et al.   CORROSION SCIENCE

Corrosion and Corrosion Inhibition of Mild Steel in Groundwater at Different Temperatures by Newly Synthesized Benzotriazole and Phosphono Derivatives

(2014) D. Gopi et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

(2012) Michael E. Foster et al.   Journal of Chemical Theory and Computation

Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1M HCl

(2011) Ahmed Y. Musa et al.   CORROSION SCIENCE

Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

(2011) Thomas Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum chemical investigation and statistical analysis of the relationship between corrosion inhibition efficiency and molecular structure of xanthene and its derivatives on mild steel in sulphuric acid

(2011) N.O. Obi-Egbedi et al.   JOURNAL OF MOLECULAR STRUCTURE

Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory

(2010) Bryan M. Wong et al.   Journal of Chemical Theory and Computation

Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface

(2010) Mohamed K. Awad et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Theoretical study of benzimidazole and its derivatives and their potential activity as corrosion inhibitors

(2009) I.B. Obot et al.   CORROSION SCIENCE

Difference in the inhibitive effect of some Schiff base compounds containing oxygen, nitrogen and sulfur donors

(2008) H. Derya Leçe et al.   CORROSION SCIENCE

Molecular dynamics and density functional theory study on relationship between structure of imidazoline derivatives and inhibition performance

(2008) Shuwei Xia et al.   CORROSION 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