Progress in the discovery of new materials has been accelerated by the development of reliable quantum-mechanical approaches to crystal structure prediction. The properties of a material depend very sensitively
Machine learning is a rapidly developing tool for predicting properties of organic crystal structures that can address this issue. The predictive power of machine learning models depends on the data used to train the model, the method for constructing representations of crystals, and the choice of m...
htreensBhsioatyu3laddt5e/b2rosatnahtd77B779a9..344d ee3VV/2,aaannrdde assigned 794.6 eV 794.6 eV to the perovskite structure of are usually associated with Ba increases with the increase in Nd concentration, suggesting that Ba vacancy would boost with the introduction of Nd ...
The high activity of the new vinyl compounds of the azole series in the addition of electrophilic reagents, in polymerization, and in complex formation has been shown.doi:10.1007/BF00470356G. G. Skvortsova1. Irkutsk Institute of Organic Chemistry, Siberian Branch, Academy of Sciences of the ...
In summary we describe a group-based optimization of 1 that led us to the discovery of a more potent inhibitor 10. Further optimization led us to the discovery of inhibitor 15 which showed equivalent cellular potency when compared with 10 and was not cytotoxic in cells. Chemistry Intermediate ...
select article Structural study and vibrational assignments of FT-IR and FT-Raman spectra of powerful pesticide 2,4’-DDT. Its comparison with 4,4’-DDT Research articleAbstract only Structural study and vibrational assignments of FT-IR and FT-Raman spectra of powerful pesticide 2,4’-DDT. Its...
(InstituteofElemento—OrganicChemistry,StateKeyLaboratoryofElemento—OrganicChemistry, NankaiUniversity,7~anjin300071,China) ABSTRACTThetitlecompoundN-J1-『4-chloropheny1)-1,4-dihydro-4-oxe-6-methyipyridazme- 3-carbony1]-N"-benzoylhydrazanewaspreparedbythereactionofi-(4一chloropheny1)-l,4一 dihydr...
Similarly, the presence of Sn atoms results in weaker Ge-Sn bonds than Ge-Ge Scientific Reports | 7: 1835 | DOI:10.1038/s41598-017-01449-1 3 www.nature.com/scientificreports/ cFdyiiggcilutearplele3ats.c mh(.aa()bo(x)0iE0d4xap)tieHornRimaXneRndDtHalcCaunlrevdtecsshimo. futlhaete...
Graph representation can facilitate fast search for reaction pathways, or identification of positive and negative feedback loops in the mech- anism in metabolic and protein interaction networks, or, possibly, in the entire (synthetic) organic chemistry3,4. In a different approach, nodes are ...
Roberts, et al., “Applications of NMR in drug discovery”, DDT, vol. 5 (6), pp. 230-240 (2000). Schieborr, et al., “How Much NMR Data is Required to Determine a Protein-Ligand Complex Structure?”, Chem Bio Chem., vol. 6, pp. 1891-1898 (2005). Shuker, et al., “Di...