4.4 Article

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

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Review Chemistry, Physical

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

R. E. Skyner et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Revision of the Thermodynamics of the Proton in Gas Phase

Jean Jules Fifen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

Article Chemistry, Physical

Computational electrochemistry: prediction of liquid-phase reduction potentials

Aleksandr V. Marenich et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Biochemistry & Molecular Biology

Toward the accurate calculation of pKa values in water and acetonitrile

James T. Muckerman et al.

BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2013)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Inorganic & Nuclear

Dipole (hyper)polarizabilities of fluorinated benzenes: An ab initio investigation

Andrea Alparone

JOURNAL OF FLUORINE CHEMISTRY (2012)

Article Biochemical Research Methods

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

Tian Lu et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2012)

Article Chemistry, Physical

Redox-switching second-order nonlinear optical responses of N∧N∧N ruthenium complexes

Yan Liu et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2012)

Article Chemistry, Physical

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

Mansoor Namazian et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Theoretical study of the halogen-hydride complexes between XeH2 and carbon halogenated derivatives

Mohammad Solimannejad et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2010)

Article Chemistry, Physical

Theoretical study of reduction potentials of substituted flavins

Xiao-Lu Li et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2008)

Article Chemistry, Physical

Comment on Accurate experimental values for the free energies of hydration of H+, OH-, and H3O+

DM Camaioni et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Multidisciplinary

UCSF chimera - A visualization system for exploratory research and analysis

EF Pettersen et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

Absolute hydration free energy of the proton from first-principles electronic structure calculations

CG Zhan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Physical

Fukui indices from perturbed Kohn-Sham orbitals and regional softness from mayer atomic valences

T Mineva et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Inorganic & Nuclear

An 'atoms in molecules' (AIM) analysis of the dihydrogen bond in organometallic compounds

MJ Calhorda et al.

JOURNAL OF ORGANOMETALLIC CHEMISTRY (2000)

Article Chemistry, Physical

Low-lying electronic excitations of the green fluorescent protein chromophore

V Helms et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)