Results 31 to 40 of about 307,150 (283)

Upper Bound for Total π-Electron Energy of Benzenoid Hydrocarbons

, 1985
A novel upper bound for the π-electron energy (Eπ) is described. The formula, valid for benzenoid hydrocarbons yields values closer to the true Eπ than the McClelland's or even Gutman's estimates.
J. Cioslowski
semanticscholar   +1 more source

Total π Electron Energy of Linear Acenes Nanostructure

International Letters of Chemistry, Physics and Astronomy, 2016
Moletronics is a branch of nanoelectronic that considers the use of small groups of molecules in nanoscale. A family of organic molecules that has been highly regarded in Moletronics and nanoscale are Acenes with the chemical formula C4n+2 H2n+4.
A. Khakpoor
semanticscholar   +1 more source

Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile

Chemical Physics Impact, 2023
Initially, we have done the conformational analysis, total of 564 confirmations were available, we noted highest energy value is 56.499 and the ring energy is 67.982.
S. Kanchana, T. Kaviya, P. Rajkumar, M.Dhinesh Kumar, N. Elangovan, S. Sowrirajan   +5 more
doaj   +1 more source

Chiral Plaquette Polaron Theory of Cuprate Superconductivity [PDF]

, 2007
Ab-initio density functional calculations on explicitly doped La(2-x)Sr(x)CuO4 find doping creates localized holes in out-of-plane orbitals. A model for superconductivity is developed based on the assumption that doping leads to the formation of holes on
A. A. Belavin, F. Corà, G. D. Mahan, J. G. Bednorz, Jamil Tahir-Kheli, L. H. Tjeng, R. J. Gooding, S. H. Vosko, William A. Goddard, X. G. Wen   +9 more
core   +2 more sources

Direct demonstration of circulating currents in a controllable $\pi$-SQUID generated by a 0 to $\pi$ transition of the weak links [PDF]

, 2002
A controllable $\pi$-SQUID is a DC SQUID with two controllable $\pi$-junctions as weak links. A controllable $\pi$-junction consists of a superconducting - normal metal - superconducting Josephson junction with two additional contacts to the normal ...
A. Mathai, A.B. Gougam, A.F. Morpurgo, A.F. Volkov, A.F. Volkov, B. J. van Wees, B.J. van Wees, B.L. Altshuler, C.C. Tsuei, D.J. van Harlingen, F. Pierre, F.C. Wellstood, F.K. Wilhelm, H. Pothier, J. J. A. Baselmans, J. Kutchinsky, J.J.A. Baselmans, J.J.A. Baselmans, J.J.A. Baselmans, K. Neurohr, M. Henny, P. Dubos, R. Shaikhaidarov, S. Backhaus, S.-K Yip, T. M. Klapwijk, V.V. Ryazanov   +26 more
core   +5 more sources

New Results on the Forgotten Topological Index and Coindex

Journal of Mathematics, 2021
The ℱ-coindex (forgotten topological coindex) for a simple connected graph G is defined as the sum of the terms ζG2y+ζG2x over all nonadjacent vertex pairs x,y of G, where ζGy and ζGx are the degrees of the vertices y and x in G, respectively.
Akbar Jahanbani, Maryam Atapour, Rana Khoeilar   +2 more
doaj   +1 more source

A methionine‐lined active site governs carbocation stabilization and product specificity in a bacterial terpene synthase

FEBS Letters, EarlyView.
This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel, Carl P. O. Helmer, Shani Zev, Ronja Driller, Emily Buhr, Markus Reinbold, Renana Schwartz, Gabriel Foley, Mikael Boden, Daniel Garbe, Gerhard Schenk, Dan Thomas Major, Bernhard Loll, Thomas Brück   +13 more
wiley   +1 more source

Three for the Price of One: Concomitant I⋯N, I⋯O, and I⋯π Halogen Bonds in the Same Crystal Structure

Molecules, 2022
The ditopic molecule 3-(1,3,5-trimethyl-1H-4-pyrazolyl)pentane-2,4-dione (HacacMePz) combines two different Lewis basic sites. It forms a crystalline adduct with the popular halogen bond (XB) donor 2,3,5,6-tetrafluoro-1,4-diiodobenzene (TFDIB) with a ...
Steven van Terwingen, Ruimin Wang, Ulli Englert   +2 more
doaj   +1 more source

Study of baryonic resonances and ρ meson production in the reaction pp → ppπ+π- at 3.5 GeV with HADES [PDF]

EPJ Web of Conferences, 2020
The High Acceptance Di-Electron Spectrometer (HADES) installed at GSI in Darmstadt and de signed to investigate dielectron production in heavy-ion collisions in the range of kinetic beam energies 1-3 A GeV is also an excellent detector for charged hadron
Belounnas Amel
doaj   +1 more source

Electron-phonon interaction in Graphite Intercalation Compounds

, 2007
Motivated by the recent discovery of superconductivity in Ca- and Yb-intercalated graphite (CaC$_{6}$ and YbC$_{6}$) and from the ongoing debate on the nature and role of the interlayer state in this class of compounds, in this work we critically study ...
C. Kittel, D. Vanderbilt, Giovanni B. Bachelet, Lilia Boeri, Matteo Giantomassi, Ole K. Andersen   +5 more
core   +1 more source