Quantum chemical calculations on a unified pH scale for all phases

Quantum chemical calculations on a unified pH scale for all phases

One for all – a unified Brønsted acidity scale...! On the basis of the absolute chemical potential of the proton a unified absolute pH scale universally applicable in the gas phase, in solution and the solid state is introduced [1]. This scale allows to directly compare acidities in different media and to give a thermodynamically meaningful definition of superacidity and can be used in all area...

Large-scale ab initio quantum chemical calculations on biological systems.

In this Account we describe recent advances in two ab initio electronic structure methods, localized perturbation approaches and density functional theory, that allow accurate calculations including electron correlation to be carried out for systems with hundreds of atoms. Application of these methods to large-scale modeling of biological systems is discussed. Localized perturbation methods are...

UNIFIED pH OF LIQUID CHROMATOGRAPHY MOBILE PHASES

High-Level Quantum Chemical Calculations of Ozone-Water Complexes

The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...

Constant chemical potential approach for quantum chemical calculations in electrocatalysis

In order to simulate electrochemical reactions in the framework of quantum chemical methods, density functional theory, methods can be devised that explicitly include the electrochemical potential. In this work we discuss a Grand Canonical approach in the framework of density functional theory in which fractional numbers of electrons are used to represent an open system in contact with an elect...