Adsorption of methylene blue cationic dye onto brookite and rutile phases of titanium dioxide: Quantum chemical and molecular dynamic simulation studies

Adsorption of Eriochrome Black T on the chitin surface: Experimental study, DFT calculations and molecular dynamics simulation

(2021) W. Boumya et al.   JOURNAL OF MOLECULAR LIQUIDS

Approach to evaluate the gas/aerosol partition coefficient of organic volatile compounds using DFT methods associated with polarizable continuum models

(2020) Lillian L. de Castilho et al.   ATMOSPHERIC ENVIRONMENT

Trifunctional epoxy polymer as corrosion inhibition material for carbon steel in 1.0 M HCl: MD simulations, DFT and complexation computations

(2020) Rachid Hsissou et al.   INORGANIC CHEMISTRY COMMUNICATIONS

A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions

(2020) Malika Khnifira et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Structural characteristics of hazardous organic dyes and relationship between membrane fouling and organic removal efficiency in fluidized ceramic membrane reactor

(2019) Rizwan Ahmad et al.   JOURNAL OF CLEANER PRODUCTION

An application of green surfactant synergistically metal supported cordierite catalyst in denitration of Selective Catalytic Oxidation

(2019) Zhang Lei et al.   JOURNAL OF CLEANER PRODUCTION

Preparation and Characterization of Mn0.4Zn0.6Fe2O4 Nanoparticles Supported on Dead Cells of Yarrowia lipolytica as a Novel and Efficient Adsorbent/Biosorbent Composite for the Removal of Azo Food Dyes: Central Composite Design Optimization Study

(2018) Arash Asfaram et al.   ACS Sustainable Chemistry & Engineering

Topology of electron density and electrostatic potential of HIV reverse transcriptase inhibitor zidovudine from high resolution X-ray diffraction and charge density analysis

(2018) Ancy Iruthayaraj et al.   JOURNAL OF MOLECULAR STRUCTURE

Dye removal from aqueous solution by raw maize corncob and H 3 PO 4 activated maize corncob

(2017) M. Farnane et al.   Journal of Water Reuse and Desalination

Proton affinities of hydrated molecules

(2016) Younes Valadbeigi   CHEMICAL PHYSICS LETTERS

CF3 : An Electron-Withdrawing Substituent for Aromatic Anion Acceptors? “Side-On” versus “On-Top” Binding of Halides

(2016) Markus Albrecht et al.   CHEMISTRY-A EUROPEAN JOURNAL

What is NBO analysis and how is it useful?

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

A comparative density functional theory and molecular dynamics simulation studies of the corrosion inhibitory action of two novel N-heterocyclic organic compounds along with a few others over steel surface

(2016) Sourav Kr. Saha et al.   JOURNAL OF MOLECULAR LIQUIDS

DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses

(2016) R. Behjatmanesh-Ardakani et al.   JOURNAL OF MOLECULAR MODELING

Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach

(2016) Sourav Kr. Saha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effective removal of methylene blue from aqueous solution using a new magnetic iron oxide nanosorbent prepared by combustion synthesis

(2015) Cornelia Păcurariu et al.   Clean Technologies and Environmental Policy

Corrosion inhibition of mild steel by two new S-heterocyclic compounds in 1 M HCl: Experimental and computational study

(2015) Djamel Daoud et al.   CORROSION SCIENCE

Dye and its removal from aqueous solution by adsorption: A review

(2014) Mustafa T. Yagub et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Kinetic and thermodynamic of adsorption of 2-picoline by sawdust from aqueous solution

(2012) Saeedeh Hashemian et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Preparation of bionanoparticles derived from Spirulina platensis and its application for Cr (VI) removal from aqueous solutions

(2012) G.L. Dotto et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Adsorption of pesticides from aqueous solution onto banana stalk activated carbon

(2011) J.M. Salman et al.   CHEMICAL ENGINEERING JOURNAL

The pKa Cooperative: A collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins

(2011) Jens E. Nielsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

The electrostatic potential: an overview

(2011) Jane S. Murray et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Structural and spectroscopic studies on 2-pyranones

(2009) Pallavi Thul et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Adsorption of Congo red from aqueous solutions onto Ca-bentonite

(2008) Lili Lian et al.   JOURNAL OF HAZARDOUS MATERIALS