The cis – trans -isomerism of the propiolic acid monomer (HCC–COOH) is examined with linear Raman jet spectroscopy, yielding first environment-free vibrational band centres a higher-energy -rotamer beyond formic (HCOOH) in addition to all fundamentals and large number hot combination/overtone bands -conformer.

This paper presents the development of soft sensor empirical models using support<br /> vector machine (SVM) for continual assessment 2,3-dimethylbutane and 2-methylpentane mole percentage as important product quality indicators in refinery isomerisation process. During model development, critical steps were taken, including selection pre-processing industrial process data, which are broa...

Structure and excited state isomerisation pathway of retinal in the channelrhodopsin chimera C1C2 have been investigated with combined quantum mechanical/molecular mechanical (QM/MM) techniques, applying CD-MS-CASPT2//CASSCF and DFT-MRCI quantum methods. The absorbing S1 state is of (1)Bu-like character, and the second excited S2 state is dominated by HOMO-LUMO double excitation with small osci...

Photochemically-induced ligand rearrangements for the N2 and N4 coordination isomers of the complex [Ru(bpy)(2)(Hpztr)](2+) and its deprotonated analogue [Ru(bpy)(2)(pztr)](+), where bpy is 2,2'-bipyridyl and Hpztr is pyrazine-1,2,4-triazole ligand, are reported. (1)H NMR spectroscopic and HPLC studies indicate that in acetone and acetonitrile the complexes are photostable when the triazole rin...