Results 81 to 90 of about 22,828 (309)

Reciprocal Hydrogen Bonding–Aromaticity Relationships

, 2016
Computed association energies and dissected nucleus-independent chemical shifts (NICS) document the mutual enhancement (or reduction) of intermolecular interactions and the aromaticity of H-bonded substrates.
Judy I. Wu (1744420), Paul von Ragué Schleyer (1744423), James E. Jackson (1744417)   +2 more
core   +1 more source

Heterotropic regulation and negative homotropic cooperativity

FEBS Open Bio, EarlyView.
We identified a structural module common to some proteins that couple negative cooperativity with heterotropic regulation, two features that rarely coexist. These proteins are ring‐like and present an ordered asymmetry whereby noncontacting subunits are symmetric, and their tertiary structure differs from that of contacting subunits.
Veronica Morea, Francesco Angelucci, Federica Arnesano, Gianmarco Pascarella, Patrizio Di Micco, Andrea Bellelli   +5 more
wiley   +1 more source

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

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

Genetic dissection of human ABCE1 in yeast reveals separable requirements for ribosome recycling and suppression of aberrant reinitiation

FEBS Open Bio, EarlyView.
Human ABCE1 cannot functionally replace its yeast ortholog. Yeast–human chimera analysis identified NBD1 as a major interspecies barrier. Genetic screening yielded hABCE1 revertants that rescue yeast viability but fail to suppress aberrant translation reinitiation in the 3′ UTR.
Eriko Nakata, Yuxin Li, Kei Endo, Koichi Ito   +3 more
wiley   +1 more source

Aromaticity of Distorted Benzene Rings:  Exploring the Validity of Different Indicators of Aromaticity

, 2016
The effect of three in-plane (bond length alternation, bond length elongation, and clamping) and three out-of-plane deformations (boatlike, chairlike, and pyramidalization) on the aromaticity of the benzene molecule has been analyzed employing seven ...
Jordi Poater (1637269), Ferran Feixas (1326396), Eduard Matito (837577), Miquel Solà (837576)   +3 more
core   +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

14 - Spherical Aromaticity in Inorganic Chemistry

, 2021
After more than 150 years since the Kekule\u27s conceptualization of the benzene structure, this small hexagonal hydrocarbon indubitably remains the most prototypical example of aromaticity. Recent developments revealed that aromaticity is not limited by
Nikolay V. Tkachenko, Alexander I. Boldyrev, Sun, Zhong-Ming, Maksim Kulichenko, Muñoz-Castro, Álvaro, Boldyrev, Alexander I., Nikita Fedik, Kulichenko, Maksim, Tkachenko, Nikolay V., Zhong-Ming Sun, Fedik, Nikita, Álvaro Muñoz-Castro   +11 more
core   +1 more source

Leveraging Symbolic Artificial Intelligence and Fuzzy Logic for Materials Science: A Review of Methods, Challenges, and Applications to Scarce and Imperfect Experimental Data

Advanced Engineering Materials, EarlyView.
This article explores the transformative potential of symbolic artificial intelligence (AI) in the field of materials science, particularly in leveraging experimental data. The article presents several symbolic AI models and discusses their applications in materials science.
Ahmed Amrani, Mohamed‐Ali Belloum, Laurence Boudet, Valentin Fouillard, Edwin Friedmann, Guillaume Lacharme, Ali Mahmoud, Jean‐Philippe Poli   +7 more
wiley   +1 more source