Results 81 to 90 of about 40,114 (276)

Aromaticity Study of Linear and Belt-like Polycyclic Aromatic Hydrocarbons

Chemistry
Polycyclic aromatic hydrocarbons (PAHs) play a central role in materials science due to their extended π-conjugated systems, with their stability and reactivity depending critically on their aromatic character.
Guilherme A. Salles, Paulo R. C. Magalhães, Jhonatas R. Carvalho, Matheus Máximo-Canadas, Nathália M. P. Rosa, Julio C. V. Chagas, Luiz F. A. Ferrão, Adelia J. A. Aquino, Itamar Borges, Francisco B. C. Machado, Hans Lischka   +10 more
doaj   +1 more source

Relationships between charge density response functions, exchange holes and localized orbitals [PDF]

, 2015
The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics.
Mussard, Bastien, Ángyán, János G.
core   +3 more sources

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Chemical Characteristics of Macroscopic Pyrogenic Carbon Following Millennial-Scale Environmental Exposure

Frontiers in Environmental Science, 2020
Pyrogenic Carbon (PyC) is ubiquitous in global environments, and is now known to form a significant, and dynamic component of the global carbon cycle, with at least some forms of PyC persisting in their depositional environment for many millennia ...
Philippa L. Ascough, Fiona Brock, Margaret E. Collinson, Jon D. Painter, David W. Lane, Michael I. Bird, Michael I. Bird   +6 more
doaj   +1 more source

Enhancing Optoelectronic Properties in Phthalocyanine‐Based SURMOFs: Synthesis of ABAB Linkers by Avoiding Statistical Condensation with Tailored Building Blocks

Advanced Functional Materials, EarlyView.
A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer, Mareen Stahlberger, Xiaojing Liu, Yi Luo, Niklas E. Häußermann, Puja Singhvi, Yidong Liu, Olaf Fuhr, Martin Nieger, Lars Heinke, Thomas Heine, Christof Wöll, Stefan Bräse   +12 more
wiley   +1 more source

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses

Chemistry
The nucleus-independent chemical shift (NICS) criterion plays a significant role in evaluating (anti-)aromaticity. While being readily accessible even for non-computational chemists, adding ghost atoms for multi-points NICS evaluations poses a ...
Zhe Wang
doaj   +1 more source

Effects of Structure and Partially Localization of the π Electron Clouds of Single-Walled Carbon Nanotubes on the Cation-π Interactions [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2016
A C102H30 graphene sheet has been rolled up to construct Single-Walled Carbon NanoTube Fragments (SWCNTFs) as parts of armchair carbon nanotubes by computational quantum chemistry methods.
Pouya Karimi
doaj  

1,2,3,4-Tetrahydro-1,4,5,8-tetraazaanthracene revisited: properties and structural evidence of aromaticity loss

Beilstein Journal of Organic Chemistry, 2019
The synthesis and properties of 1,2,3,4-tetrahydro-1,4,5,8-tetraazaanthracene (THTAA) – a heterocycle involving both >N–H donating and =N– accepting moieties – have been reinvestigated.
Arnault Heynderickx, Sébastien Nénon, Olivier Siri, Vladimir Lokshin, Vladimir Khodorkovsky   +4 more
doaj   +1 more source

Single-Molecule Junction Conductance through Diaminoacenes

, 2007
The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron transport ...
Breslow, Ronald, Foss Jr., Frank W., Hybertsen, Mark S., Quinn, Jordan R., Venkataraman, Latha   +4 more
core   +1 more source