Ground-state degeneracies leave recognizable topological scars in the one-particle density
, 2010 In Kohn-Sham density functional theory (KS-DFT) a fictitious system of non-interacting particles is constructed having the same ground-state (GS) density as the physical system of interest.
A. Kuppermann +7 more
core +1 more source
Zeitschrift für anorganische und allgemeine Chemie, Volume 652, Issue 1, January 6, 2026.Analysis of chemical bonding in BaGaPd, BaGaPt, and SrGaPt—ternary superstructures of the Zintl phase SrSi2‐ using the quantum‐chemical techniques in position space—reveals the key role of the 3D anionic network of covalently‐bonded Ga and transition metals atoms.
Olga Sichevych +7 more
wiley +1 more source
ChemistryEurope, Volume 4, Issue 1, January 2026.From axial and peripheral reactivity to remote derivatization, the chemical versatility of subphthalocyanines (SubPcs) renders them ideal scaffolds for the design of advanced functional materials. This review assembles the synthetic toolbox, key reaction conditions, and future challenges in SubPc functionalization, guiding the development of next ...
Marta Gómez‐Gómez +4 more
wiley +1 more source
Intuitive Understanding of sigma Delocalization in Loose and sigma Localization in Tight Helical Conformations of a Saturated Chain Oligosilanes [PDF]
, 2017 Conformational effects on the amp; 963; electron delocalization in oligosilanes are addressed by Hartree Fock and time dependent density functional theory calculations B3LYP, 6 311G at MP2 optimized geometries of permethylated uniformly helical ...
Antic, D. +4 more
core +2 more sources
ChemistrySelect, Volume 11, Issue 2, 15 January 2026.ABSTRACT Understanding aromaticity in excited states remains a fundamental challenge in chemistry. Baird aromaticity describes the stabilization of a molecule's lowest triplet excited state due to cyclic conjugation, similar to how Huckel's rule applies to the ground state.
Nathália M. P. Rosa +2 more
wiley +1 more source
Edge functionalisation of graphene nanoribbons with a boron dipyrrin complex : a thesis presented in partial fulfilment of the requirements for the degree of Doctor of Philosophy in Nanoscience at Massey University, Manawatū, New Zealand [PDF]
, 2017 Chemical modification can be used to tune the properties of graphene and graphene nanoribbons, making them promising candidates for carbon-based electronics.
Way, Ashley Jacqulyne
core
Fundamental building blocks of eumelanins: electronic properties of indolequinone-dimers
, 2003 We present results from the theoretical INDO calculations of the electronic structure for stacked eumelanins' monomers. As basic indolic components of the eumelanin structure 5,6-dihydroxyindole (DHI or HQ) and its oxidized forms (SQ and IQ) were chosen.
Bochenek +16 more
core +1 more source
Molecular Actuators in Action: Electron-Transfer-Induced Conformation Transformation in Cofacially Arrayed Polyfluorenes [PDF]
, 2018 There is much current interest in the design of molecular actuators, which undergo reversible, controlled motion in response to an external stimulus (light, heat, oxidation, etc.).
Cai, Sheng +7 more
core +3 more sources
Small Structures, Volume 7, Issue 1, January 2026.Evolution of structural motifs of transition metal systems from tetramers and hexamers to bulk phases is studied. Clusters of transition metal (TM) elements are becoming increasingly important in our daily lives for a wide ensemble of applications in catalysis and bio‐fields, for health, energy and environmental problems.
Ernesto Garcia‐Alfonso +3 more
wiley +1 more source
A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity [PDF]
, 2010 The lack of reference aromatic systems in the realm of inorganic aromatic compounds makes the evaluation of aromaticity in all-metal and semimetal clusters a difficult task.
Feixas Geronès, Ferran +4 more
core +2 more sources