Results 241 to 250 of about 3,261,533 (299)

Predicting the Redox Potentials and Hammett Parameters of Quinone Derivatives with the Information-Theoretic Approach. [PDF]

Entropy (Basel)
Xu M, Zhao Y, Li H, Ayers PW, Liu D, Wang Q, Zhao D.   +6 more
europepmc   +1 more source

Revisiting H‑Bond <i>v</i>. PT: The Role of Precursor and Successor Complexes in Intermolecular, Stepwise Proton-Coupled Electron Transfer. [PDF]

ACS Omega
Williams N, Parnaik T, Dutta S, Bergen J, Cattaneo M, Parada GA.   +5 more
europepmc   +1 more source

Synthesis of the Soft Lewis Superacid Tris(4-bromo-2,3,5,6-tetrafluorophenyl)borane B(C₆F₄Br)₃ via C‒Ag to C‒B Transmetalation. [PDF]

Chemistry
Moshtaha AL, Peter EM, Sievers R, Streit TN, Malischewski M.   +4 more
europepmc   +1 more source

What, This "Base" Is Not a Base? Common Misconceptions about Aqueous Ionization That May Hinder Drug Discovery and Development. [PDF]

J Med Chem
Fraczkiewicz R.
europepmc   +1 more source

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Automated workflow for computation of redox potentials, acidity constants, and solvation free energies accelerated by machine learning.

Journal of Chemical Physics, 2022
Fast evolution of modern society stimulates intense development of new materials with novel functionalities in energy and environmental applications. Due to rapid progress of computer science, computational design of materials with target properties has ...
Feng Wang, Jun Cheng
semanticscholar   +1 more source

Computational Prediction of All Lanthanide Aqua Ion Acidity Constants.

Inorganic Chemistry, 2021
The protonation state of lanthanide-ligand complexes, or lanthanide-containing porous materials, with many Brønsted acid sites can change due to proton loss/gain reactions with water or other heteroatom-containing compounds.
Richard C. Shiery, Kyle A Cooper, David C. Cantu   +2 more
semanticscholar   +1 more source

Interfacial structures and acidity constants of goethite from first-principles Molecular Dynamics simulations

American Mineralogist, 2021
In this paper, we report a first-principles Molecular Dynamics (FPMD) study of interfacial structures and acidity constants of goethite. The pKa values of the groups on (010), (110), and (021) surfaces (space group Pbnm) are derived with the FPMD based ...
Yingchun Zhang, Xiandong Liu, Jun Cheng, Xiancai Lu   +3 more
semanticscholar   +1 more source

Determination of acidity constants, ionic mobilities, and hydrodynamic radii of carborane‐based inhibitors of carbonic anhydrases by capillary electrophoresis

Electrophoresis, 2021
Capillary electrophoresis (CE) has been applied for determination of the thermodynamic acidity constants (pKa) of the sulfamidoalkyl and sulfonamidoalkyl groups, the actual and limiting ionic mobilities and hydrodynamic radii of important compounds ...
Veronika Šolínová, J. Brynda, V. Šícha, J. Holub, B. Grűner, V. Kašička   +5 more
semanticscholar   +1 more source

Determination of thermodynamic acidity constants and limiting ionic mobilities of weak electrolytes by capillary electrophoresis using a new free software AnglerFish

Electrophoresis, 2020
Thermodynamic acidity constants (acid or acid‐base dissociation constants, sometimes called also as ionization constants) and limiting ionic mobilities (both of them at defined temperature, usually 25°C) are the fundamental physicochemical ...
M. Malý, Milan Boublík, M. Pocrnić, M. Ansorge, Kateřina Lorinčíková, J. Svobodová, Vlastimil Hruška, P. Dubský, B. Gaš   +8 more
semanticscholar   +1 more source