Real space bond orders are energetic descriptors [PDF]
, 2018 We thank the Spanish MINECO/FEDER, grant CTQ2015-65790-P, and the FICyT, grant GRUPIN14 ...
Francisco Miguélez, Evelio +1 more
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How does aromaticity rule the thermodynamic stability of hydroporphyrins? [PDF]
, 2011 Several measures of aromaticity including energetic, magnetic, and electron density criteria are employed to show how aromatic stabilization can explain the stability sequence of hydroporphyrins, ranging from porphin to octahydroporphin, and their ...
Bultinck, Patrick +5 more
core +2 more sources
The effect of atomic-scale defects and dopants on graphene electronic structure [PDF]
, 2011 Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants.
Casolo, Simone +2 more
core +3 more sources
Metallo-Anti-aromatic Al4Na4 and Al4Na3- compounds: A theoretical investigation
, 2003 We propose a theoretical investigation in this paper to understand the bonding and structural properties of neutral Al4Na4 and anion Al4Na3- clusters.
Kanhere, Dilip. G. +2 more
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Plasmakristall‐4 Experiment: 10 Years of Operation in Orbit
Contributions to Plasma Physics, EarlyView.ABSTRACT Plasmakristall‐4 (PK‐4) is a microgravity complex plasma laboratory operated for 10 years on board the International Space Station. Its main purpose is the particle‐resolved investigation of generic condensed matter phenomena using strongly coupled suspensions of microparticles immersed in low‐pressure gas‐discharge plasmas.
M. Pustylnik +3 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
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Effect of hydrogen pair in the iron-nickel alloy embrittlement [PDF]
, 2013 Computational calculations have been performed to study the location of two hydrogens in a vacancy zone of a Fe50Ni50 cell. H debilitates the original metal-metal bonds by forming strong interactions with local Fe atoms.
Simonetti, Sandra Isabel
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Toward Safer and Sustainable Lithium Metal Batteries: Fluorine‐Free Solid Polymer Electrolytes
ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.An analysis to assess the impact of fluorine in polymer electrolyte‐based lithium metal batteries has been conducted. It has been demonstrated that fluorine‐free LiTIM salt delivers a electrochemical performance similar to that of its fluorinated analogue salts, given the complete lithium dissociation in coordination with PEO and the restricted anion ...
David Fraile‐Insagurbe +10 more
wiley +1 more source
, 2014 Most {\em ab initio} calculations on fullerene molecules have been carried out based on the paradigm of the H\"uckel model. This is consistent with the restricted nature of the independent-particle model underlying such calculations, even in single ...
Jiménez-Hoyos, Carlos A. +2 more
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Electronic structure of conducting organic polymers: insights from time-dependent density functional theory [PDF]
, 2014 Cataloged from PDF version of article.Conducting organic polymers (COPs) became an active field of research after it was discovered how thin films rather than insoluble infusible powders can be produced. The combination of the properties of plastics with
Salzner, U.
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