Results 51 to 60 of about 507,143 (197)

Highly fluorinated naphthalenes and bifurcated C–H⋯F–C hydrogen bonding [PDF]

, 2014
The synthesis and crystal structures of 1,2,4,5,6,8-hexafluoronaphthalene and 1,2,4,6,8-pentafluoronaphthalene are reported. Intermolecular interactions are dominated by offset stacking and by C–H⋯F–C hydrogen bonds.
Allen, Allen, Alvarez, Amii, Anthony J. H. M. Meijer, Bagryanskaya, Becke, Berman, Berman, Blessing, Bondi, Brammer, Brammer, Brammer, Brammer, Chanh, Clot, Coates, Cozzi, Desiraju, Dolomanov, Donohue, Dunitz, Dunitz, Etter, Frisch, Frisch, Jason R. Loader, Kroon, Laev, Lee Brammer, Lommerse, Macrae, Macrae, Mareque Rivas, McLean, Meresse, Meresse, Raghavachari, Reichenbächer, Robin N. Perutz, Rowland, Schwalbe, Sheldrick, Sheldrick, Sheldrick, Stefano Libri, Steiner, Steiner, Steiner, Sutor, Sutor, Taylor, Thalladi, Thomas, Wood   +55 more
core   +1 more source

Knowledge-based assessment of polymorphism in crystal structures involving chloroquine and hydroxychloroquine

Results in Chemistry, 2022
Representative crystal structures bearing chloroquine and hydroxychloroquine moieties as the active pharmaceutical ingredients were retrieved from the Cambridge Structural Database (CSD) and used for this work.
Samuel Tetteh
doaj   +1 more source

Prediction of Hydrate and Solvate Formation Using Statistical Models [PDF]

, 2016
Novel, knowledge based models for the prediction of hydrate and solvate formation are introduced, which require only the molecular formula as input.
Khaled Takieddin, Krilavičius T., Liaw A., Lowry R., László Fábián, Peterson M. L., R Core Team, Randić M., Stone M., Todeschini R., Yaroslav Z. Khimyak   +10 more
core   +2 more sources

Innovation as a Nonlinear Process, the Scientometric Perspective, and the Specification of an "Innovation Opportunities Explorer" [PDF]

, 2013
The process of innovation follows non-linear patterns across the domains of science, technology, and the economy. Novel bibliometric mapping techniques can be used to investigate and represent distinctive, but complementary perspectives on the innovation
Burt R. S., Carter A. P., Daniele Rotolo, David P., Fagerberg J., Foray D., Gibbons M., Griliches Z., Harnad S., Hofstadter D. R., Jaffe A. B., Kline S., Latour B., Leydesdorff L., Leydesdorff L., Loet Leydesdorff, Nelson R. R., OECD, Rogers E. M., Schiffman S. S., Swanson D. R., Swanson D. R., Von Hippel E., Whitley R. D., Wouter de Nooy   +24 more
core   +2 more sources

Testing a global city hypothesis : an assessment of polarization across US cities [PDF]

, 2012
Social polarization is perhaps most evident within the world's large cities where we can easily observe stark contrasts between wealth and poverty. A world city theoretical perspective has emerged that associates large cities importance in a global ...
Derudder, Ben, Ma, Xiulian, Sanderson, Matthew R, Timberlake, Michael, Winitzky, Jessica, Witlox, Frank   +5 more
core   +2 more sources

Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium.

PLoS ONE, 2016
The RM1 quantum chemical model for the calculation of complexes of Tm(III), Yb(III) and Lu(III) is advanced. Subsequently, we tested the models by fully optimizing the geometries of 126 complexes.
Manoel A M Filho, José Diogo L Dutra, Gerd B Rocha, Alfredo M Simas, Ricardo O Freire   +4 more
doaj   +1 more source

Who Watches the Watchmen? An Appraisal of Benchmarks for Multiple Sequence Alignment [PDF]

, 2012
Multiple sequence alignment (MSA) is a fundamental and ubiquitous technique in bioinformatics used to infer related residues among biological sequences. Thus alignment accuracy is crucial to a vast range of analyses, often in ways difficult to assess in ...
A Löytynoja, A Löytynoja, B Sipos, BG Hall, BG Hall, BP Blackburne, C Chothia, C Dessimoz, C Kemena, C Kemena, C Notredame, CB Do, CL Strope, DA Dalquen, DA Morrison, DH Mathews, ER Mardis, G Blackshields, G Jordan, G Landan, GP Raghava, I Walle Van, J Kim, J Stoye, JD Thompson, JD Thompson, JD Thompson, JD Thompson, JD Thompson, JD Thompson, JH Havgaard, JP Huelsenbeck, K Mizuguchi, LA Stebbings, M Anisimova, M Pop, MR Aniba, P Gardner, RA Cartwright, RB Russell, RC Edgar, RC Edgar, SA Berger, SF Altschul, T Golubchik, T Koestler, T Lassmann, T Lassmann, T Lassmann, W Fletcher   +49 more
core   +2 more sources

cell2mol: encoding chemistry to interpret crystallographic data

npj Computational Materials, 2022
The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable ...
Sergi Vela, Ruben Laplaza, Yuri Cho, Clémence Corminboeuf   +3 more
doaj   +1 more source

Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis [PDF]

, 2003
This paper reviews the work of the Chemoinformatics Research Group in the Department of Information Studies at the University of Sheffield, focusing particularly on the work carried out in the period 1985-2002.
Bishop, N., Gillet, V.J., Holliday, J.D., Willett, P.   +3 more
core   +1 more source

Schiff bases derived from hydroxyaryl aldehydes: molecular and crystal structure, tautomerism, quinoid effect, coordination compounds

Macedonian Journal of Chemistry and Chemical Engineering, 2010
During the last 50 years a vast number of structural studies on Schiff bases derived from hydroxyaryl aldehydes and their coordination compounds have been undertaken.
Anita Blagus, Dominik Cinčić, Tomislav Friščić, Branko Kaitner, Vladimir Stilinović   +4 more
doaj   +1 more source