Soil properties and rhizosphere interactions affecting nitrous oxide emissions with mitigation by nitrification inhibitors in rice growth stages.

Nitrous oxide (NO) emissions from paddy soils, particularly from the rice rhizosphere, significantly contribute to agricultural greenhouse gas outputs. This study explores NO emission dynamics in rhizosphere (R) and non-rhizosphere (NR) soils from two distinct paddy types (JR and YC) during the primary rice growth stages (tillering, jointing, heading, and grain-filling). Cumulative NO emissions were measured at 688.

Accurate prediction of the enthalpies of formation for xanthophylls.

This study investigates the applications of computational approaches in the prediction of enthalpies of formation (ΔH(f)) for C-, H-, and O-containing compounds. Molecular mechanics (MM4) molecular mechanics method, density functional theory (DFT) combined with the atomic equivalent (AE) and group equivalent (GE) schemes, and DFT-based correlation corrected atomization (CCAZ) were used. We emphasized on the application to xanthophylls, C-, H-, and O-containing carotenoids which consist of ∼ 100 atoms and extended π-delocaization systems.

A theoretical approach for accurate predictions of the enthalpies of formation of carotenes.

A computational approach has been designed for accurately determining enthalpies of formation (ΔH(f)) for the carotene species. This approach, named correlation corrected atomization (CCAZ), is based on the concept of bond and group additivity, and is applied along with density functional theory (DFT). Corrections to the deficiencies in DFT were divided into 1,2-, 1,3-, and 1,4- atomic interactions, which were determined by comparisons with the G3 data of the training set.

Mononuclear Ni(III)-alkyl complexes (alkyl = Me and Et): relevance to the acetyl-CoA synthase and methyl-CoM reductase.

Mononuclear, distorted trigonal bipyramidal [PPN][Ni(III)(R)(P(C(6)H(3)-3-SiMe(3)-2-S)(3))] (R = Me (1); R = Et (2)) were prepared by reaction of [PPN][Ni(III)Cl(P(C(6)H(3)-3-SiMe(3)-2-S)(3))] and CH(3)MgCl/C(2)H(5)MgCl, individually. EPR, SQUID studies as well as DFT computations reveal that the Ni(III) in 1 has a low-spin d(7) electronic configuration in a distorted trigonal bipyramidal ligand field. The Ni-C bond lengths of 1.