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Results: 1619

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

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

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

O.A. Stasyuk, A.J. Stasyuk, Miquel Solà, AlexanderA. Voityuk
The hunter falls prey: photoinduced oxidation of C60 in inclusion complex with perfluorocycloparaphenylene
ChemPhysChem, 2022, [], ASAP-
DOI: 10.1002/cphc.202200226
Keywords: Electron and energy transfer, Fullerenes, Photovoltaic materials, Photochemistry, Supramolecular chemistry

Kamila Pruszkowska, Olga A. Stasyuk, Anna Zep, Adam Krówczyński, Rafal R. Sicinski, Miquel Solà, Michał K. Cyrański
Effect of Diamine Bridge on Reactivity of Tetradentate ONNO Nickel(II) Complexes
ChemPhysChem, 2022, 23, e202100741
DOI: 10.1002/cphc.202100741
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Excited states

Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater
Ni(i )–TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization
Dalton Trans., 2022, 51, 12585-12595
DOI: 10.1039/d2dt01355j
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, High-valent metal complexes, Organometallics

Hugo Valdés, Juan M. Germán-Acacio, Gerard van Koten, David Morales-Morales
Bimetallic complexes that merge metallocene and pincer-metal building blocks: synthesis, stereochemistry and catalytic reactivity
Dalton Trans., 2022, 51, 1724-1744
DOI: 10.1039/D1DT03870B
Keywords: Catalysis, Cross-coupling reactions, Organometallics

Gibu George, Anton J. Stasyuk, Miquel Solà
Reactivity of the superhalogen/superalkali ion encapsulating C₆₀ fullerenes
Dalton Trans., 2022, 51, 203-210
DOI: 10.1039/D1DT03577K
Keywords: Chemical bonding, Cycloaddition, Electron and energy transfer, Endohedral fullerenes, Photovoltaic materials

Miquel Costas, Anna Company
Oxidative C−F Cleavage in Metalloenzymes and Model Compounds
Eur. J. Inorg. Chem., 2022, 2022, e202100754
DOI: 10.1002/ejic.202100754
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis