Results 41 to 50 of about 2,404 (97)

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

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., Fowler, P.W., Jenkinson, D., Myrvold, W.   +3 more
core   +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, Marković Marija, Đurđević Jelena   +2 more
core   +1 more source

Asymmetric α‐Alkylation With Activated and Unactivated Electrophiles by a Highly Productive and Recyclable Lewis Acid/Imidazolium Catalyst

Angewandte Chemie International Edition, EarlyView.
An air‐stable, easily prepared, bifunctional Cu(II)/imidazolium complex enables highly enantioselective α‐alkylation of 1,3‐dicarbonyls with outstanding productivity (TON up to 1740). Highlights include broad electrophile scope spanning π‐activated and nonactivated reagents, stereo‐retentive allylation, simple catalyst synthesis, and efficient catalyst
Johanna Haußmann, Alexander Beck, Dominik Hornung, Michael Mistele, Alexander Allgaier, Wolfgang Frey, Joris van Slageren, Johannes Kästner, René Peters   +8 more
wiley   +1 more source

Curve Effect on Singlet Diradical Contribution in Kekulé-type Diradicals: A Sensitive Probe for Quinoidal Structure in Curved π-Conjugated Molecules

Molecules, 2019
Curved (non-planar) aromatic compounds have attracted significant research attention in the fields of basic chemistry and materials science. The contribution of the quinoidal structure in the curved π-conjugated structures has been proposed to be the ...
Misaki Matsumoto, Ivana Antol, Manabu Abe   +2 more
doaj   +1 more source

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, A Tkatchenko, AJ Heinrich, Anish Mistry, B Schuler, B Schuler, C Rostgaard, CF Hirjibehedin, David J. Fox, DG De Oteyza, E Clar, F Albrecht, FG Bordwell, FJ Giessibl, FJ Giessibl, G Allinson, G Onida, Gerhard Meyer, I Swart, J Cai, J Gaudioso, J Inoue, J Repp, J Repp, J Repp, J Tersoff, JB Neaton, JP Perdew, KV Raman, L Gross, L Hedin, L Yang, Leo Gross, M Randić, M Wolf, N Pavliček, N Pavliček, Niko Pavliček, Nikolaj Moll, P Hohenberg, P Ruffieux, R Bennewitz, R Bennewitz, S Baumann, T Sonnleitner, TR Albrecht, V Blum, VG Ruiz, W Van Scheppingen, X Ren, XH Qiu, Y Morita, Z Bullard, Zsolt Majzik   +53 more
core   +1 more source

Dynamic Covalent Radical Recombination for the Assembly of Tuneable Responsive Porous Organic Cages

Angewandte Chemie International Edition, EarlyView.
Dynamic covalent chemistry (DCC) based on reversible radical recombination enables the assembly of responsive, C─C‐linked organic cages. Substituent‐controlled aryldicyanomethyl radicals form discrete, porous architectures with tuneable topology of Tri2 and Tri4 cages, gas selectivity, chromism, and self‐healing behaviour, establishing radical‐based ...
Yannic Hartmann, Robert Oestreich, Yuki Wada, Philippe de Bary, Masaki Kawano, Christoph Janiak, Bernd M. Schmidt   +6 more
wiley   +1 more source

Automated extraction of chemical structure information from digital raster images

Chemistry Central Journal, 2009
Background To search for chemical structures in research articles, diagrams or text representing molecules need to be translated to a standard chemical file format compatible with cheminformatic search engines.
Shedden Kerby A, Rosania Gus R, Park Jungkap, Nguyen Mandee, Lyu Naesung, Saitou Kazuhiro   +5 more
doaj   +1 more source

Machine Learning Paradigm for Advanced Battery Electrolyte Development

Carbon Energy, EarlyView.
Electrolyte materials determine ion transport kinetics within the bulk and interphases, ultimately influencing the performance of battery systems. As data‐driven paradigms increasingly reshape materials discovery, this review provides an application‐oriented exploration of the intersection between machine learning and electrolyte science. By evaluating
Chang Su, Mengfan Pei, Keyu Chen, Xigao Jian, Fangyuan Hu   +4 more
wiley   +1 more source

Supramolecular Host‐Guest Complexation Dynamics by Cost‐Efficient Electronic Structure Methods

Chemistry – A European Journal, EarlyView.
We present a cost‐effective multilevel workflow for the kinetic profiling of host–guest systems, illustrated with cucurbit[6]uril and alkylammonium cations. The method combines rapid docking and reaction path searches at the semi‐empirical level, with refinement of the results using modern density functional theory, accurately reproducing experiment ...
Thomas Gasevic, Christoph Plett, Lukas Wittmann, Iago Neira, Carlos Peinador, Marcos D. García, Andreas Hansen   +6 more
wiley   +1 more source