Results 11 to 20 of about 738 (133)
GraphReco: Probabilistic Structure Recognition for Chemical Molecules. [PDF]
ChemistryOpenMolecule structure images are unfriendly for machine understanding, blocking productivity improvements in chemical data mining, drug discovery, and many other fields. We present a rule‐based probabilistic Optical Chemical Structure Recognition model to explain and tackle the ambiguity challenges in graph assembly.
Wang H, Yu Y, Liu JC.
europepmc +2 more sources
Re-purposing Google maps visualisation for teaching logistics systems [PDF]
, 2012 Routing is the process of selecting appropriate paths and ordering waypoints in a network. It plays an important part in logistics and supply chain management as choosing the optimal route can minimise distribution costs.
Cheong, C, Cheong, F, Jie, F
core +1 more source
Radical‐Based On‐Surface Transformation of Nonplanar Aromatics Into Nonbenzenoid Nanographenes
Angewandte Chemie, EarlyView.Formation of radicals in nonplanar hydrocarbons through thermally induced dehydrogenation leads to molecular transformation via intramolecular radical‐based cyclization and dimerization, leading to formation of nonbenzenoid nanographenes. ABSTRACT On‐surface synthesis has emerged as a powerful tool for atomically precise C─C bond formation, enabling ...
Daniel Rothhardt +8 more
wiley +2 more sources
Storing the wisdom: chemical concepts and chemoinformatics [PDF]
, 2018 The purpose of the paper is to examine the nature of chemical concepts, and the ways in which they are applied in chemoinformatics systems. An account of concepts in philosophy and in the information sciences leads to an analysis of chemical concepts ...
David Bawden
core +1 more source
Angewandte Chemie, EarlyView.We disclose a novel boron macrocycle derived from the sustainable furan building block. The boraporphyrinoid exhibits a global antiaromatic ring current and dynamic conformational flexibility. Twofold reduction induces a switch to strong global aromaticity, accompanied by stiffening of the porphyrinoid backbone.
Lukas Swoboda +6 more
wiley +2 more sources
ACEMBL Tool-Kits for High-Throughput Multigene Delivery and Expression in Prokaryotic and Eukaryotic Hosts [PDF]
, 2016 Multicomponent biological systems perform a wide variety of functions and are crucially important for a broad range of critical health and disease states.
A Basters +71 more
core +3 more sources
On the number of Kekulé structures of fluoranthene congeners [PDF]
Journal of the Serbian Chemical Society, 2010 The Kekulé structure count K of fluoranthene congeners is studied. It is shown that for such polycyclic conjugated π-electron systems, either K = 0 or K ≥ 3.
DAMIR VUKIČEVIĆ +2 more
doaj
Algebraic structure count of linear phenylenes and their congeners [PDF]
Journal of the Serbian Chemical Society, 2003 The algebraic structure count of the linear phenylene with h six-membered rings is known to be equal to h + 1. We show that the same expression applies if each four-membered ring in the phenylene is replaced by a linear array consisting of k four ...
IVAN GUTMAN
doaj
Clar theory and resonance energy [PDF]
, 2005 A mathematical model, referred here as the Zhang–Zhang polynomial ζ(x), that embraces all the main concepts encountered in the Clar aromatic sextet theory of benzenoid hydrocarbons, was recently put forward by Zhang and Zhang.
Furtula, Boris +2 more
core +1 more source
Angewandte Chemie, Volume 138, Issue 15, 6 April 2026.Titanium silicalite‐1 (TS‐1), used in industrial selective oxidation processes, depends on specific, yet still unresolved Ti sites, dispersed within the framework of an MFI‐zeolite. Applying high field (28.2 T) 47/49Ti NMR and 17O NMR spectroscopy for an array of TS‐1 catalysts enables the development of an NMR crystallography protocol and the ...
Christoph J. Kaul +14 more
wiley +2 more sources