Results 11 to 20 of about 3,035 (135)
Impacts of Quinone Structure on Trade-Offs Between Redox Potential and CO<sub>2</sub> Binding Strength. [PDF]
ChemphyschemQuinones are well‐studied and promising candidates for redox‐active sorbents in electrochemical CO2 capture and storage (ECCS). Unfortunately, reactivity with O2 is a persisting issue in the use of quinones. While attempts have been made to tune the redox‐potentials of quinones to avoid this, quinones which are more tolerant to the presence of O2, are ...
Taylor JS, Forse AC, Thom AJW.
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Molecules, 2021 Multiple zigzag chains Zm,n of length n and width m constitute an important class of regular graphene flakes of rectangular shape. The physical and chemical properties of these basic pericondensed benzenoids can be related to their various topological ...
Henryk A. Witek
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A wave-mechanical treatment of the Mills-Nixon effect [PDF]
, 1935 The Mills-Nixon effect has been examined by a very simple wave-mechanical treatment. This has led to the conclusion that the effect of saturated side rings upon the ratio of the coefficients of the wave-functions of the two Kekulé structures is ...
Pauling, L., Sutton, L. E.
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The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction
Nature Communications, 2020 The electronic structure of benzene has been a test bed for competing theories along the years. Here the authors show via quantum chemistry calculations that the wavefunction of benzene can be partitioned into tiles which show that the two electron spins
Yu Liu +3 more
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Observation of nonlinear disclination states
Light: Science & Applications, 2023 Introduction of controllable deformations into periodic materials that lead to disclinations in their structure opens novel routes for construction of higher-order topological insulators hosting topological states at disclinations.
Boquan Ren +12 more
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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
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Uniaxial Strain Induced Topological Phase Transition in Bismuth-Tellurohalide-Graphene Heterostructures [PDF]
, 2019 We explore the electronic structure and topological phase diagram of heterostructures formed of graphene and ternary bismuth tellurohalide layers. We show that mechanical strain inherently present in fabricated samples could induce a topological phase ...
Koltai, János +3 more
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, 2018 Creativity has often been declared, especially by philosophers, as the last frontier of science. The assumption is that it will defy explanation forever.
Kronfeldner, Maria
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Perimeter ring currents in benzenoids from Pauling bond orders [PDF]
, 2016 It is shown that the ring currents in perimeter hexagonal rings of Kekulean benzenoids, as estimated within the Randić conjugated-circuit model, can be calculated directly without tedious pairwise comparison of Kekulé structures or Kekulé counting for ...
Bird, W.H. +3 more
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A simple mathematical model for the effect of benzoannelation on cyclic conjugation [PDF]
, 2011 In a series of earlier studies, it was established that benzoannelation in the angular (resp. linear) position relative to a ring R of a polycyclic conjugated π-electron system, increases (resp.
Balaban Aexanru T., Gutman Ivan
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