We investigated the effects of paramagnetic (PM) fluctuations on thermochemistry MnO(100) surface in oxygen evolution reaction (OER) using “noncollinear magnetic sampling method plus U” (NCMSM+U).

The kinetic and thermochemical models for poplar wood torrefaction were developed in the present work. model satisfactorily fitted experimental thermogravimetric analysis (TGA) data of provided a coherent description evolution volatile solid products terms set identifiable chemical components elemental compositions. described performance processes. results from showed that (1) high temperature ...

This paper describes our developing understanding of low-temperature oxidation kinetics. We have investigated the ignition of the three pentane isomers in a rapid compression machine over a wide range of temperatures and pressures, including conditions of negative temperature coefficient behavior. The pentane isomers are small alkanes, yet have structures that are complex enough to allow for th...

Reliable thermochemical measurements and theoretical predictions for reactions involving large transition metal complexes in which long-range intramolecular London dispersion interactions contribute significantly to their stabilization are still a challenge, particularly for reactions in solution. As an illustrative and chemically important example, two reactions are investigated where a large ...

This paper develops two new hybrid meta exchange-correlation functionals for thermochemistry, thermochemical kinetics, and nonbonded interactions. The new functionals are called PW6B95 (6-parameter functional based on Perdew-Wang-91 exchange and Becke-95 correlation) and PWB6K (6-parameter functional for kinetics based on Perdew-Wang-91 exchange and Becke-95 correlation). The resulting methods ...

Based on the modified Perdew and Wang exchange functional (MPW) and Becke’s 1995 correlation functional (B95), we developed two hybrid meta density functional theory (HMDFT) methods, namely MPW1B95 and MPWB1K. In addition, based on the new X functional of Xin and Goddard, again combined with B95 correlation functional we developed two other new HMDFT methods, X1B95 and XB1K. MPW1B95 and X1B95 w...

We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas...

The doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. The AM1, PM3, and PM6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. The enthalpy changes, Gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...