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。How to Predict the pKa of Any Compound in Any Solvent
Michael Busch et al.
ACS OMEGA (2022)
Determination of the absolute solvation free energy and enthalpy of the proton in solutions
Alhadji Malloum et al.
JOURNAL OF MOLECULAR LIQUIDS (2021)
Solvation free energy of the proton in acetonitrile
Alhadji Malloum et al.
JOURNAL OF MOLECULAR LIQUIDS (2021)
From absolute potentials to a generalized computational standard hydrogen electrode for aqueous and non-aqueous solvents
Michael Busch et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)
Revisiting the blood-brain barrier: A hard nut to crack in the transportation of drug molecules
Seetha Harilal et al.
BRAIN RESEARCH BULLETIN (2020)
On the Basicity of Organic Bases in Different Media
Sofja Tshepelevitsh et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2019)
Rapid and Accurate Prediction of pKa Values of C-H Acids Using Graph Convolutional Neural Networks
Rafal Roszak et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Rigorous pK(a) Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations
Aditya Wibawa Sakti et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
A Systematic Theoretical Study on the Acidities for Cations of Ionic Liquids in Dimethyl Sulfoxide
Zhen Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
pKa values in organic chemistry - Making maximum use of the available data
Agnes Kutt et al.
TETRAHEDRON LETTERS (2018)
Solvation energies of the proton in methanol revisited and temperature effects
Alhadji Malloum et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Empirical Conversion of pKa Values between Different Solvents and Interpretation of the Parameters: Application to Water, Acetonitrile, Dimethyl Sulfoxide, and Methanol
Emanuele Rossini et al.
ACS OMEGA (2018)
Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods
Jan H. Jensen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Computing pKa Values in Different Solvents by Electrostatic Transformation
Emanuele Rossini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Proton solvation in protic and aprotic solvents (vol 37, pg 1082, 2015)
Emanuele Rossini et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
Proton solvation in protic and aprotic solvents
Emanuele Rossini et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
Acid-base equilibrium dynamics in methanol and dimethyl sulfoxide probed by two-dimensional infrared spectroscopy
Chiho Lee et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale
Nathalia F. Carvalho et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics
Jun Cheng et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Predicting pKa in Implicit Solvents: Current Status and Future Directions
Junming Ho
AUSTRALIAN JOURNAL OF CHEMISTRY (2014)
Cathodic Stripping Determination of Water in Organic Solvents
Changlong Xiao et al.
ELECTROANALYSIS (2014)
Theoretical pKa Calculations With Continuum Model Solvents, Alternative Protocols to Thermodynamic Cycles
Rodrigo Casasnovas et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)
Toward the accurate calculation of pKa values in water and acetonitrile
James T. Muckerman et al.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2013)
Theoretical Study on the Acidities of Chiral Phosphoric Acids in Dimethyl Sulfoxide: Hints for Organocatalysis
Chen Yang et al.
JOURNAL OF ORGANIC CHEMISTRY (2013)
Acidities of strong neutral Bronsted acids in different media
Elin Raamat et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2013)
Solvatochromic parameters for solvents of interest in green chemistry
Philip G. Jessop et al.
GREEN CHEMISTRY (2012)
Anchor Points for the Unified Bronsted Acidity Scale: The rCCC Model for the Calculation of Standard Gibbs Energies of Proton Solvation in Eleven Representative Liquid Media
Daniel Himmel et al.
CHEMISTRY-A EUROPEAN JOURNAL (2011)
Scales of Oxidation Potentials, pKa, and BDE of Various Hydroquinones and Catechols in DMSO
Xiao-Qing Zhu et al.
JOURNAL OF ORGANIC CHEMISTRY (2010)
A universal approach for continuum solvent pK(a) calculations: are we there yet?
Junming Ho et al.
THEORETICAL CHEMISTRY ACCOUNTS (2010)
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
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
The ionic work function and its role in estimating absolute electrode potentials
W. Ronald Fawcett
LANGMUIR (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide
Casey P. Kelly et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
A comprehensive self-consistent spectrophotometric acidity scale of neutral bronsted acids in acetonitrile
A Kütt et al.
JOURNAL OF ORGANIC CHEMISTRY (2006)
Absolute solvation free energy of Li+ and Na+ ions in dimethyl sulfoxide solution:: A theoretical ab initio and cluster-continuum model study -: art. no. 074508
E Westphal et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
First-principle predictions of absolute pKa's of organic acids in dimethyl sulfoxide solution
Y Fu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Basicity of nucleophilic carbenes in aqueous and nonaqueous solvents-theoretical predictions
AM Magill et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Origin of the overpotential for oxygen reduction at a fuel-cell cathode
JK Norskov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Rapid screening of pKa values of pharmaceuticals by pressure-assisted capillary electrophoresis combined with short-end injection
H Wan et al.
JOURNAL OF CHROMATOGRAPHY A (2002)
Acid-base equilibria in nonpolar media.: 2.: Self-consistent basicity scale in THF solution ranging from 2-methoxypyridine to EtP1(pyrr) phosphazene
T Rodima et al.
JOURNAL OF ORGANIC CHEMISTRY (2002)
Gibbs energies of transfer of cations from water to mixed aqueous organic solvents
C Kalidas et al.
CHEMICAL REVIEWS (2000)