Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Robert DiStasio"'
Publikováno v:
Physica Scripta.
Different opinion exists regarding the role of bandgap size on thermoelectric variables. Motivated by the observation that the band shape can in a definite way affect thermoelectric properties, two compounds (BaSiSr and IrBiZr) have been evaluated fo
Publikováno v:
The Journal of Physical Chemistry Letters. 13:6896-6904
In this work, we present a general framework that unites the two primary strategies for constructing density functional approximations (DFAs): nonempirical (NE) constraint satisfaction and empirical (E) data-driven optimization. The proposed method e
In this work, we used finite-field derivative techniques and density functional theory (DFT) to compute the static isotropic polarizability series (i.e., dipole, quadrupole, and octupole ) for the C60-C84 fullerenes and quantitatively assess the intr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32ee08767010c2cf352c2bf0bb21645d
https://doi.org/10.26434/chemrxiv.12940652.v1
https://doi.org/10.26434/chemrxiv.12940652.v1
Publikováno v:
Journal of the American Chemical Society. 129(51)
Methylrhenium trioxide (MTO) has the rare ability to stoichiometrically generate methanol at room temperature with an external oxidant (H2O2) under basic conditions. In order to use this transformation as a model for nonredox oxidative C-O coupling,