Hybrid discrete‐continuum solvation methods
JR Pliego Jr, JM Riveros - Wiley Interdisciplinary Reviews …, 2020 - Wiley Online Library
Hybrid discrete‐continuum approaches for solvation have been widely applied for diverse
problems in chemistry suck as pKa calculation in aqueous and nonaqueous solvents …
problems in chemistry suck as pKa calculation in aqueous and nonaqueous solvents …
In silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: trends, problems and solutions
KV Balakin, NP Savchuk… - Current medicinal …, 2006 - ingentaconnect.com
The solubility of drugs and drug-like compounds has been the subject of extensive studies
aimed at finding a way to predict solubility from molecular structure. The aqueous solubility …
aimed at finding a way to predict solubility from molecular structure. The aqueous solubility …
Quantum-chemical predictions of absolute standard redox potentials of diverse organic molecules and free radicals in acetonitrile
Y Fu, L Liu, HZ Yu, YM Wang… - Journal of the American …, 2005 - ACS Publications
A calibrated B3LYP/6-311++ G (2df, 2p)//B3LYP/6-31+ G (d) method was found to be able to
predict the gas-phase adiabatic ionization potentials of 160 structurally unrelated organic …
predict the gas-phase adiabatic ionization potentials of 160 structurally unrelated organic …
First-Principle Predictions of Absolute pKa's of Organic Acids in Dimethyl Sulfoxide Solution
Y Fu, L Liu, RQ Li, R Liu, QX Guo - Journal of the American …, 2004 - ACS Publications
MP2/6-311++ G (d, p) and B3LYP/6-311++ G (2df, p) methods were found to be able to
predict the gas-phase acidities of various organic acids with a precision of 2.2 and 2.3 …
predict the gas-phase acidities of various organic acids with a precision of 2.2 and 2.3 …
Ionization of Organic Acids in Dimethyl Sulfoxide Solution: A Theoretical Ab Initio Calculation of the pKa Using a New Parametrization of the Polarizable Continuum …
The p K a values of over 41 organic acids in dimethyl sulfoxide (DMSO) solution were
calculated using ab initio electronic structure methods at MP2 and MP4 levels of electron …
calculated using ab initio electronic structure methods at MP2 and MP4 levels of electron …
Microsolvated transition state models for improved insight into chemical properties and reaction mechanisms
Over the years, several methods have been developed to effectively represent the chemical
behavior of solutes in solvents. The environmental effects arising due to solvation can …
behavior of solutes in solvents. The environmental effects arising due to solvation can …
Methods To Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an …
Many approaches have been used to improve the accuracy of implicit solvent models
including solute cavity scaling, introducing explicit solvent molecules, and changing the …
including solute cavity scaling, introducing explicit solvent molecules, and changing the …
Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free …
NF Carvalho, JR Pliego - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
Absolute single-ion solvation free energy is a very useful property for understanding solution
phase chemistry. The real solvation free energy of an ion depends on its interaction with the …
phase chemistry. The real solvation free energy of an ion depends on its interaction with the …
Solvation of monovalent anions in acetonitrile and N, N-dimethylformamide: Parameterization of the IEF-PCM model
The present work reports the parameterization of the polarizable continuum model for
predicting the free energies of solvation for monovalent anions in acetonitrile and N, N …
predicting the free energies of solvation for monovalent anions in acetonitrile and N, N …
How accurate is the SMD model for predicting free energy barriers for nucleophilic substitution reactions in polar protic and dipolar aprotic solvents?
ELM Miguel, CIL Santos, CM Silva… - Journal of the Brazilian …, 2016 - SciELO Brasil
In the past seven years, the SMD (Solvent Model Density) method has been widely used by
computational chemists. Thus, assessment on the reliability of this model for modeling …
computational chemists. Thus, assessment on the reliability of this model for modeling …