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Results: 1887

Filip Vlahovic, Maja Gruden, Stepan Stepanovic, Marcel Swart
Density functional approximations for consistent spin and oxidation states of oxoiron complexes
Int J Quantum Chem, 2020, 120, e26121
DOI: 10.1002/qua.26121
OpenAccess: Link
Keywords: Density Functional Theory, High-valent metal complexes, Spin states

Tongliang Zhou, Siyue Ma, Fady Nahra, Alan M. C. Obled, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak
[Pd(NHC)(μ-Cl)Cl]2: Versatile and Highly Reactive Complexes for Cross-Coupling Reactions that Avoid Formation of Inactive Pd(I) Off-Cycle Products
iScience, 2020, 23, 101377-
DOI: 10.1016/j.isci.2020.101377
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Cross-coupling reactions, Organometallics, Reaction mechanisms

Valeria Dantignana, Anna Company, Miquel Costas
Oxoiron(V) Complexes of Relevance in Oxidation Catalysis of Organic Substrates
Isr. J. Chem., 2020, 60, 1004-1018
DOI: 10.1002/ijch.201900161
OpenAccess: –
Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy, Sustainable Catalysis

Jun Wang, Bo Durbeej
How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries?
J Comput Chem, 2020, 41, 1718-1729
DOI: 10.1002/jcc.26213
OpenAccess: Link
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Excited state, Photochemistry

Jing Chang, Ramon Carbó-Dorca
Fuzzy Hypercubes and their time-like evolution
J Math Chem, 2020, 58, 1337–1344
DOI: 10.1007/s10910-020-01137-y
OpenAccess: –
Keywords: Molecular similarity

Jing Chang, Ramon Carbó-Dorca
A quantum similarity discussion about Einstein–Podolsky–Rosen (EPR) paradox in Gaussian enfolded spaces
J Math Chem, 2020, 58, 1815-1827
DOI: 10.1007/s10910-020-01158-7
OpenAccess: Link
Keywords: Molecular similarity

Ramon Carbó-Dorca
Cantor-like transfinite sequences and Gödel-like incompleteness revealed by means of Mersenne transfinite dimensional boolean hypercube concatenation
J Math Chem, 2020, 1, 5
DOI: 10.1007/s10910-019-01075-4
OpenAccess: –
Keywords: Molecular similarity

Sergio Fernández, Federico Franco, Carla Casadevall, Vlad Martin-Diaconescu, Josep M. Luis, Julio Lloret-Fillol
A Unified Electro- and Photocatalytic CO₂ to CO Reduction Mechanism with Aminopyridine Cobalt Complexes
J. Am. Chem. Soc., 2020, 142, 120-133
DOI: 10.1021/jacs.9b06633
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms

Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi
Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M₃ N@C₈₀ (M = Y, Gd)
J. Am. Chem. Soc., 2020, 142, 12954-12965
DOI: 10.1021/jacs.9b13768
OpenAccess: –
Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes

Marco Cianfanelli, Giorgio Olivo, Michela Milan, Robertus J. M. Klein Gebbink, Xavi Ribas, Massimo Bietti, Miquel Costas
Enantioselective C-H lactonization of unactivated methylenes directed by carboxylic acids
J. Am. Chem. Soc., 2020, 142, 1584-1593
DOI: 10.1021/jacs.9b12239
OpenAccess: –
Keywords: Catalysis, Oxidation, Sustainable Catalysis