Results 51 to 60 of about 738 (133)
Fate of the open-shell singlet ground state in the experimentally accessible acenes: a quantum Monte Carlo study [PDF]
, 2018 By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene series, up to the nonacene.
Casula, Michele, Dupuy, Nicolas
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HOMA Index Establishes Similarity to a Reference Molecule. [PDF]
J Chem Inf Model, 2023 Dobrowolski JC, Ostrowski S.
europepmc +1 more source
Quantum Interference, Graphs, Walks, and Polynomials
, 2018 In this paper, we explore quantum interference in molecular conductance from the point of view of graph theory and walks on lattices. By virtue of the Cayley-Hamilton theorem for characteristic polynomials and the Coulson-Rushbrooke pairing theorem for ...
Estrada, Ernesto +3 more
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Observation of Hybrid-Order Topological Pump in a Kekule-Textured Graphene Lattice
, 2023 Thouless charge pumping protocol provides an effective route for realizing topological particle transport. To date, the first-order and higher-order topological pumps, exhibiting transitions of edge-bulk-edge and corner-bulk-corner states, respectively ...
Fan, Xiying +5 more
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The Structure of 4-Clusters in Fullerenes [PDF]
, 2018 Fullerenes can be considered to be either molecules of pure carbon or the trivalent plane graphs with all hexagonal and (exactly 12) pentagonal faces that models these molecules.
Edmond, Jennifer
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Toward a definition of valence as a quantity (IUPAC Technical Report) [PDF]
Valence has a rich history in chemistry, as a bonding concept, in terms of quantitative context, and as a true quantity. In the latter, a survey preceding this project revealed differing perceptions of valence values and helped formulate candidate ...
Armelao, Lidia +4 more
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Atlas Kekuléovih valentnih struktura Buckminsterfulerena [PDF]
, 2005 The 12,500 Kekulé valence structures of Buckminsterfullerene C60, of which only 158 are symmetry distinct, show large variation in their forms and characteristics.
Damir Vukičević +2 more
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Kekulé Structures of Fullerene C70 [PDF]
, 2006 Despite that, besides Buckminsterfullerene C60, fullerene C70 is the next most stable structure, there are considerable differences in structural properties of these two most common fullerenes. The paper reports on numerous mathematical properties of the
Damir Vukičević, Milan Randić
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Engineering Soluble Diketopyrrolopyrrole Chromophore Stacks from a Series of Pd(II)-Based Ravels. [PDF]
Angew Chem Int Ed Engl, 2023 Regeni I +6 more
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Topological Ring-Currents in Condensed Benzenoid Hydrocarbons [PDF]
, 2008 Topological ring-currents are defined as being pi-electron ring-current intensities in condensed, benzenoid hydrocarbons that (i) are calculated by the simplest Hückel-London-Pople- McWeeny method, (ii) are based on a molecular geometry of regular ...
R. B. Mallion
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