Results 31 to 40 of about 3,035 (135)
Molecular engineering of cyanine dyes to design a panchromatic response in co-sensitized dye-sensitized solar cells [PDF]
, 2016 Cyanines are optically tunable dyes with high molar extinction coefficients, suitable for applications in co-sensitized dye-sensitized solar cells (DSCs); yet, barely thus applied.G.P. thanks the EPSRC for a DTA Studentship (Reference: EP/K503009/1).
Cole, JM +3 more
core +2 more sources
Advanced Materials, EarlyView.The open‐shell nature of diradicals facilitates charge separation, and compounds with moderate diradical character demonstrate remarkable potential in organic field‐effect transistors (OFET) applications due to their low reorganization energies for hole and electron transport.
Xiao‐Xu Liu +7 more
wiley +1 more source
Correcting ligands, metabolites, and pathways [PDF]
, 2006 Contains fulltext : 35961.pdf ( ) (Open Access)BACKGROUND: A wide range of research areas in bioinformatics, molecular biology and medicinal chemistry require precise chemical structure information about molecules and reactions, e.g ...
Ott, M.A., Vriend, G.
core +1 more source
Advanced Science, EarlyView.TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin +11 more
wiley +1 more source
Cyclic conjugation in benzo- and benzocyclobutadieno-annelated terrylenes and higher rylenes [PDF]
, 2012 The effect of benzo- and benzocyclobutadieno-annelation on cyclic conjugation in terrylene and the higher members of the rylene homologous series is examined.
Gutman Ivan +2 more
core +1 more source
Understanding adsorption of hydrogen atoms on graphene [PDF]
, 2008 Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory.
Cooper D. L. +6 more
core +2 more sources
O nekim zanimljivim rezultatima postignutim u Hrvatskoj u području kemijske teorije grafova (On Some Interesting Results Achieved in Chemical Graph Theory in Croatia) [PDF]
Kemija u Industriji, 2006 Some interesting results achieved in chemical graph theory in Theoretical Chemistry Group at the Rugjer Bošković Institute are briefly reviewed. In the article are discussed the use of the Sachs theorem for the construction of the characteristic ...
Trinajstić, N.
doaj
A simple formula for calculating resonance energy of benzenoid hydrocarbons
Macedonian Journal of Chemistry and Chemical Engineering, 2006 The topological resonance energy (TRE) of a catacondensed benzenoid hydrocarbon with h six-membered rings and K Kekulé structures can be calculated by the (approximate) formula TRE = Ah + B + CK e–Dh, where A = 0.136, B = –0.223, C = 0.281, and D = 0.454.
Ivan Gutman, Slavko Slavko Radenković
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Synthesis and characterization of triangulene [PDF]
, 2017 Triangulene, the smallest triplet-ground-state polybenzenoid (also known as Clar's hydrocarbon), has been an enigmatic molecule ever since its existence was first hypothesized1. Despite containing an even number of carbons (22, in six fused benzene rings)
A Mistry +53 more
core +1 more source
COMPUTING THE ANTI-KEKULÉ NUMBER OF CERTAIN NANOTUBES AND NANOCONES
Studia Universitatis Babes-Bolyai Chemia, 2015 Let G(V,E) be a connected graph. A set M subset of E is called a matching if no two edges in M have a common end-vertex. A matching M in G is perfect if every vertex of G is incident with an edge in M.
Mehar Ali MALIK, Muhammad IMRAN
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