Electronic effect of β‐diketonato ligands on the redox potential of fac and mer tris(β‐diketonato) iron(III) complexes: A density functional theory study and molecular electrostatic potential analysis

Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds

(2019) Adebayo A. Adeniyi et al.   JOURNAL OF MOLECULAR MODELING

Assessment of the electron donor properties of substituted phenanthroline ligands in molybdenum carbonyl complexes using molecular electrostatic potentials

(2018) Geetha S. Remya et al.   NEW JOURNAL OF CHEMISTRY

Influence of substituents on the reduction potential and pKa values of β-diketones tautomers: A theoretical study

(2018) Adebayo A. Adeniyi et al.   ELECTROCHIMICA ACTA

Correlation and Prediction of Redox Potentials of Hydrogen Evolution Mononuclear Cobalt Catalysts via Molecular Electrostatic Potential: A DFT Study

(2016) Bai Amutha Anjali et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Carbon rings: a DFT study on geometry, aromaticity, intermolecular carbon–carbon interactions and stability

(2016) Karunakaran Remya et al.   RSC Advances

A mechanistic study on guanidine-catalyzed chemical fixation of CO2 with 2-aminobenzonitrile to quinazoline-2,4(1H,3H)-dione

(2016) Weiyi Li et al.   Organic Chemistry Frontiers

Application of the Tris(acetylacetonato)iron(III)/(II) Redox Couple in p-Type Dye-Sensitized Solar Cells

(2015) Ishanie Rangeeka Perera et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electrochemical behaviour of Tris(β-diketonato)iron(III) complexes: A DFT and experimental study

(2015) Marrigje M. Conradie et al.   ELECTROCHIMICA ACTA

A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics

(2015) Ryota Jono et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A review of methods for the calculation of solution free energies and the modelling of systems in solution

(2015) R. E. Skyner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational electrochemistry: prediction of liquid-phase reduction potentials

(2014) Aleksandr V. Marenich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Crystal and electronic structures of tris[4,4,4-Trifluoro-1-(2-X)-1,3-butanedionato]iron(III) isomers (X=thienyl or furyl): An X-ray and computational study

(2013) Marrigje M. Conradie et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular electrostatics for probing lone pair–π interactions

(2013) Neetha Mohan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

(2012) Tian Lu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Benchmark Calculations of Absolute Reduction Potential of Ferricinium/Ferrocene Couple in Nonaqueous Solutions

(2010) Mansoor Namazian et al.   Journal of Chemical Theory and Computation

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Application of Density Functional Theory for evaluation of standard two-electron reduction potentials in some quinone derivatives

(2008) A.H. Pakiari et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Theoretical study of reduction potentials of substituted flavins

(2008) Xiao-Lu Li et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM