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Results: 1629

Michele Tomasini, Jin Zhang, Hui Zhao, Emili Besalú, Laura Falivene, Lucia Caporaso, Michal Szostak, Albert Poater
A predictive journey towardstrans -thioamides/amides
Chem. Commun., 2022, 58, 9950-9953
DOI: 10.1039/D2CC04228B
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Lorena Capdevila, Judith Sala, Lutz Ackermann, Xavi Ribas
Nickel‐catalyzed Csp2‐OMe functionalization for chemoselective aromatic homologation en route to nanographenes
Chem. Eur. J., 2022, 28, e202200625
DOI: 10.1002/chem.202200625
Keywords: Catalysis, Cycloaddition, Organometallics, Reaction mechanisms, Sustainable Catalysis

Pau Font, Hugo Valdés, Gregorio Guisado-Barrios, Xavi Ribas
Hemilabile MIC^N ligands allow oxidant-free Au(i )/Au(iii ) arylation-lactonization of γ-alkenoic acids
Chem. Sci., 2022, 13, 9351-9360
DOI: 10.1039/D2SC01966C
Keywords: Catalysis, Cross-coupling reactions, High-valent metal complexes, Organometallics

Martí Gimferrer, Sergi Danés, Eva Vos, CemB. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, DiegoM. Andrada
The oxidation state in low-valent beryllium and magnesium compounds
Chem. Sci., 2022, [], ASAP-
DOI: 10.1039/D2SC01401G
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Real-space analysis

Daniel Bosch, Jun Wang, Lluís Blancafort
Fingerprint-based deep neural networks can model thermodynamic and optical properties of eumelanin DHI dimers
Chem. Sci., 2022, [], ASAP-
DOI: 10.1039/D2SC02461F
Keywords: Computational chemistry, Density Functional Theory, Excited states, Machine learning, Melanin

Johann B. Kasper, Pattama Saisaha, Maurits de Roo, Mitchell J. Groen, Laia Vicens, Margarida Borrell, Johannes W. de Boer, Ronald Hage, Miquel Costas, Wesley R. Browne
A Common Active Intermediate in the Oxidation of Alkenes, Alcohols and Alkanes with H2 O2 and a Mn(II)/Pyridin‐2‐Carboxylato Catalyst
ChemCatChem, 2022, [], ASAP-
DOI: 10.1002/cctc.202201072
Keywords: Catalysis, Oxidation, Reaction mechanisms, Spectroscopy, Sustainable Catalysis

Francis Bru, Mathieu Lesieur, Albert Poater, Alexandra Slawin, Luigi Cavallo, Catherine Cazin
A Versatile Palladium Synthon: [Pd(NHC)(PhC≡CPh)] (NHC = N‐Heterocyclic Carbene)
Chemistry A European J, 2022, [], ASAP-
DOI: 10.1002/chem.202201917
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Anton Dmitrienko, Georgii I. Nikonov
The Insertion of EII and EIV Chlorides (E=Si, Ge) into the Si−Si Bond of Disilylene
Chemistry A European J, 2022, [], ASAP-
DOI: 10.1002/chem.202202799
Keywords: Computational chemistry, Organometallics, Reaction mechanisms

Norfadzlia Mohd Yusof, AzahKamilah Muda, SatryaFajri Pratama, Ramon Carbo-Dorca, Ajith Abraham
Improved swarm intelligence algorithms with time-varying modified Sigmoid transfer function for Amphetamine-type stimulants drug classification
Chemom. Intell. Lab., 2022, 226, 104574
DOI: 10.1016/j.chemolab.2022.104574
Keywords: Molecular similarity

Norfadzlia Mohd Yusof, AzahKamilah Muda, SatryaFajri Pratama, Ramon Carbo-Dorca, Ajith Abraham
Improving Amphetamine-type Stimulants drug classification using chaotic-based time-varying binary whale optimization algorithm
Chemometr. Intell. Lab., 2022, 229, 104635-
DOI: 10.1016/j.chemolab.2022.104635
Keywords: Molecular similarity

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