What are the pKa values of organophosphorus compounds?
JN Li, L Liu, Y Fu, QX Guo - Tetrahedron, 2006 - Elsevier
A first-principle theoretical protocol was developed, which could successfully predict the pKa
values of a number of amines and thiols in DMSO with a precision of about 1.1 pKa unit …
values of a number of amines and thiols in DMSO with a precision of about 1.1 pKa unit …
Computational screening for prediction of co-crystals: method comparison and experimental validation
One challenge in the current drug development process is that many newly discovered drug
candidates are increasingly insoluble. The use of co-crystals as a solid form technology for …
candidates are increasingly insoluble. The use of co-crystals as a solid form technology for …
Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation
The question of how to compute acidity constants (pKa) treating solvent and solute at the
same level of theory remains of some interest, for example in the case of high or low pH …
same level of theory remains of some interest, for example in the case of high or low pH …
Importance of dispersion forces for prediction of thermodynamic and transport properties of some common ionic liquids
EI Izgorodina, D Golze, R Maganti, V Armel… - Physical Chemistry …, 2014 - pubs.rsc.org
An extensive study of interaction energies in ion pairs of pyrrolidinium and imidazolium ionic
liquids is presented. The Cnmpyr and Cnmim cations with varying alkyl chains from Methyl …
liquids is presented. The Cnmpyr and Cnmim cations with varying alkyl chains from Methyl …
Intermolecular interactions as a measure of dapsone solubility in neat solvents and binary solvent mixtures
Dapsone is an effective antibacterial drug used to treat a variety of conditions. However, the
aqueous solubility of this drug is limited, as is its permeability. This study expands the …
aqueous solubility of this drug is limited, as is its permeability. This study expands the …
Finding the right solvent: A novel screening protocol for identifying environmentally friendly and cost-effective options for benzenesulfonamide
This study investigated the solubility of benzenesulfonamide (BSA) as a model compound
using experimental and computational methods. New experimental solubility data were …
using experimental and computational methods. New experimental solubility data were …
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge
Recent advances in the development of low-cost quantum chemical methods have made the
prediction of conformational preferences and physicochemical properties of medium-sized …
prediction of conformational preferences and physicochemical properties of medium-sized …
[HTML][HTML] Insight into the structure-property relationships of intramolecularly-catalyzed epoxy vitrimers
H Wang, S Guo, X Zhang, Y Liu, T Liu, H Yu - Materials & Design, 2022 - Elsevier
Vitrimers are emerging dynamic polymers with exchangeable associated networks that can
potentially be used as substitutes for conventional thermosetting polymers, whose healing …
potentially be used as substitutes for conventional thermosetting polymers, whose healing …
Efficient quantum-chemical calculations of acid dissociation constants from free-energy relationships
The calculation of acid dissociation constants (p K a) is an important task in computational
chemistry and chemoinformatics. Theoretically and with minimal empiricism, this is possible …
chemistry and chemoinformatics. Theoretically and with minimal empiricism, this is possible …
Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods
The PM6 implementation in the GAMESS program is extended to elements requiring d-
integrals and interfaced with the conducter-like polarized continuum model of solvation …
integrals and interfaced with the conducter-like polarized continuum model of solvation …