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Coordinated Electronic-Transport Regulation and Multiscale Phonon Scattering in Sb-La Co-Doped GeTe. [PDF]

Adv Sci (Weinh)
Lu T, Ma H, Li M, Hong M.
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Conceptual and Computational DFT in the Study of Aromaticity

Chemical Reviews, 2001
Paul Geerlings, Frank De Proft
exaly   +4 more sources

Conceptual DFT and Excited States

, 2022
5.1 Introduction Conceptual density functional theory (DFT) [1-3], by its explicit dependence over the first Hohenberg-Kohn theorem [4], is a ground state theory. Therefore, the very purpose of this chapter may then seem out of scope of conceptual DFT. How can one include excited states in a ground state only representation? And for which aim?
Frédéric Guégan, Henry Chermette, Lynda Merzoud   +2 more
exaly   +2 more sources

Conceptual DFT: Chemistry From the Linear Response Function

Chemical Society Reviews, 2014
Within the context of reactivity descriptors known in conceptual DFT, the linear response function (χ(r,r')) remained nearly unexploited. Although well known, in its time dependent form, in the solid state physics and time-dependent DFT communities the study of the "chemistry" present in the kernel was, until recently, relatively unexplored.
Stijn Fias, Paul Geerlings, Frank De Proft   +2 more
exaly   +4 more sources

On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors

The Journal of Physical Chemistry A, 2022
The periodic trends in conceptual density functional and information theory-based reactivity descriptors are reported for the atoms H to Ba (Z = 1 to 56). Ionization potential, electron affinity, electronegativity, and hardness show periodic behavior following the Aufbau principle and popular electronic structure principles.
Ranita Pal, Arpita Poddar, Pratim Kumar Chattaraj   +2 more
openaire   +2 more sources