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Results: 1524

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

Cristina García-Simón, Cédric Colomban, Yarkin Aybars Çetin, Ana Gimeno, Míriam Pujals, Ernest Ubasart, Carles Fuertes-Espinosa, Karam Asad, Nikos Chronakis, Miquel Costas, Jesús Jiménez-Barbero, Ferran Feixas, and Xavi Ribas
Complete dynamic reconstruction of C₆₀, C₇₀ and (C₅₉N)₂ encapsulation into an adaptable supramolecular nanocapsule
J. Am. Chem. Soc., 2020, 142, 16051-16063
DOI: 10.1021/jacs.0c07591
OpenAccess: –
Keywords: Computational chemistry, Fullerenes, Method development, Nanocages, Supramolecular chemistry

Saikat Banerjee, Apparao Draksharapu, Patrick Crossland, Ruixi Fan, Yisong Guo, Marcel Swart, Lawrence Que
Sc3+-promoted O–O bond cleavage of a (μ-1,2-peroxo)diiron(III) species formed from an iron(II) precursor and O2 to generate a complex with an FeIV2(μ-O)2 core
J. Am. Chem. Soc., 2020, 142, 4285-4297
DOI: 10.1021/jacs.9b12081
OpenAccess: Link
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Homogeneous catalysis

Christian A. Malapit, Margarida Borrell, Michael W. Milbauer, Conor E. Brigham, Melanie S. Sanford
Nickel-Catalyzed Decarbonylative Amination of Carboxylic Acid Esters
J. Am. Chem. Soc., 2020, 142, 5918-5923
DOI: 10.1021/jacs.9b13531
OpenAccess: –
Keywords: Catalysis, Reaction mechanisms