Quantitative structure-activity relationship studies using Gaussian processes.

A Gaussian process method (GPM) is described and applied to the production of some QSAR models. These models have the potential to solve a number of problems which arise in QSAR modeling in that no parameters have to be supplied and only one hyperparameter is used in finding the optimal solution. The application of the method to QSAR is illustrated using data sets of compounds active at the benzodiazepine and muscarinic receptors as well as the data set of the toxicity of substituted benzenes to the ciliate, Tetrahymena Pyriformis.     

The influence of pressure fluctuations on double velocity correlations

The conventional split of the pressure terms in the transport equation for Reynolds stress is obtained as the singlepoint limit of an axiomatically established two-point formalism.     

Light- and Manganese-Initiated Borylation of Aryl Diazonium Salts: Mechanistic Insight on the Ultrafast Time-Scale Revealed by Time-Resolved Spectroscopic Analysis

Manganese-mediated borylation of aryl/heteroaryl diazonium salts emerges as a general and versatile synthetic methodology for the synthesis of the corresponding boronate esters. The reaction proved an ideal testing ground for delineating the Mn species responsible for the photochemical reaction processes, that is, involving either Mn radical or Mn cationic species, which is dependent on the presence of a suitably strong oxidant. Our findings are important for a plethora of processes employing Mn-containing carbonyl species as initiators and/or catalysts, which have considerable potential in synthetic applications.     

Merged Gaussian lobe basis SCFMO calculations

Some merged basis set calculations are described in which the magnitude of the computational labour is greatly reduced by using smaller Gaussian lobe bases for computing the 3- and 4-centre two-electron integrals, the full basis being employed for all one-electron and one-and two-centre two-electron integrals. The several merged bases that have been investigated have all performed exceedingly well when total energy and some one-electron operator expectation values are used as criteria.

The performance with respect to dipole moment is not quite as impressive as for the other expectation values.

If present results can be taken as a general guide then it is questionable whether large Gaussian basis calculations that do not make use of the merging procedure have any advantage to offset the greater computing cost involved.