Results: 1524
Sergei F. Vyboishchikov, Alexander A. Voityuk
Iterative Atomic Charge Partitioning of Valence Electron Density
J Comput Chem, 2019, 40, 875-884
DOI: 10.1002/jcc.25771OpenAccess: –Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis
Ramon Carbó-Dorca
Universal transformation and non-linear connection between experimental and calculated property vectors in QSPR
J Math Chem, 2019, 57, 1075-1087
DOI: 10.1007/s10910-019-01009-0OpenAccess: –Keywords: Molecular similarity
Ramon Carbó-Dorca, Tanmoy Chakraborty
Hypercubes defined on n-ary sets, the Erdös-Faber-Lovász conjecture on graph coloring, and the description spaces of polypeptides and RNA
J Math Chem, 2019, 57, 2182–2194
DOI: 10.1007/s10910-019-01065-6OpenAccess: –Keywords: Molecular similarity
Ramon Carbó-Dorca
Vector spaces defined over the unit interval
J Math Chem, 2019, 57, 691-693
DOI: 10.1007/s10910-018-00989-9OpenAccess: –Keywords: Molecular similarity
Ramon Carbó-Dorca
Transformation of boolean hypercube vertices into unit interval elements: QSPR workout consequences
J Math Chem, 2019, 57, 694-696
DOI: 10.1007/s10910-018-00990-2OpenAccess: –Keywords: Molecular similarity
Ramon Carbó-Dorca
Role of the structure of Boolean hypercubes when used as vectors in natural (Boolean) vector semispaces
J Math Chem, 2019, 57, 697-700
DOI: 10.1007/s10910-018-00997-9OpenAccess: –Keywords: Molecular similarity
Olesya Semivrazhskaya, Adrian Romero-Rivera, Safwan Aroua, Sergey I. Troyanov, Marc Garcia-Borràs, Steven Stevenson, Sílvia Osuna, Yoko Yamakoshi
Structures of Gd3 N@C80 Prato Bis-Adducts: Crystal Structure, Thermal Isomerization, and Computational Study
J. Am. Chem. Soc., 2019, 141, 10988-10993
DOI: 10.1021/jacs.9b05603OpenAccess: –Keywords: Cycloaddition, Density Functional Theory, Fullerenes
Miguel A. Maria-Solano, Javier Iglesias-Fernández, Sílvia Osuna
Deciphering the Allosterically Driven Conformational Ensemble in Tryptophan Synthase Evolution
J. Am. Chem. Soc., 2019, 141, 13049-13056
DOI: 10.1021/jacs.9b03646OpenAccess: –Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions
Valeria Dantignana, Joan Serrano-Plana, Apparao Draksharapu, Carla Magallón, Saikat Banerjee, Ruixi Fan, Ilaria Gamba, Yisong Guo, Lawrence Que, Miquel Costas, Anna Company
Spectroscopic and reactivity comparisons between nonheme oxoiron(IV) and oxoiron(V) species bearing the same ancillary ligand
J. Am. Chem. Soc., 2019, 141, 15078-15091
DOI: 10.1021/jacs.9b05758OpenAccess: –Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy
Youzhi Xu, Sebastian Gsänger, Martin B. Minameyer, Inhar Imaz, Daniel Maspoch, Oleksandr Shyshov, Fabian Schwer, Xavi Ribas, Thomas Drewello, Bernd Meyer, Max von Delius
Highly Strained, Radially π-Conjugated Porphyrinylene Nanohoops
J. Am. Chem. Soc., 2019, 141, 18500-18507
DOI: 10.1021/jacs.9b08584OpenAccess: –Keywords: Aromaticity, Confined space, Fullerenes, Nanocages, Supramolecular chemistry