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Results: 1753

Diana Montes-Grajales, Ricard Garcia-Serna, Jordi Mestres
Impact of the COVID-19 pandemic on the spontaneous reporting and signal detection of adverse drug events
Sci Rep, 2023, 13, ASAP-
DOI: 10.1038/s41598-023-46275-w
Keywords: Chemoinformatics, Drug safety, Method development, Pharmacovigilance, Safety signal detection

Miquel Solà
Aromaticity: Types, Rules, and Quantification
Science Direct, 2023, 2, 189-209
DOI: 10.1016/B978-0-12-821978-2.00061-1
Keywords: Aromaticity, Chemical bonding

TusharKanti Das, Marcin Jesionek, Yasemin Çelik, Albert Poater
Catalytic polymer nanocomposites for environmental remediation of wastewater
Science of The Total Environment, 2023, 901, 165772-
DOI: 10.1016/j.scitotenv.2023.165772
Keywords: Biomolecules and biomaterials, Sustainable Catalysis

Mostafa Ahmadi, Cora Sprenger, Gerard Pareras, Albert Poater, Sebastian Seiffert
Self-organization of metallo-supramolecular polymer networks by free formation of pyridine–phenanthroline heteroleptic complexes
Soft Matter, 2023, 19, 8112-8123
DOI: 10.1039/d3sm01136d
Keywords: Chemical bonding, Computational chemistry, Supramolecular chemistry

Prabhat Ranjan, Bobby Solanki, Tanmoy Chakraborty, Ramon Carbó-Dorca
Theoretical investigation of some transition metal sulfides nanomaterials: CDFT approach

Theor Chem Acc, 2023, 142, 39
DOI: 10.1007/s00214-023-02980-3
Keywords: Molecular similarity

Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater
Predictive catalysis: a valuable step towards machine learning
Trends in Chemistry, 2023, 5, 935-946
DOI: 10.1016/j.trechm.2023.10.005
Keywords: Chemical bonding, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Ramon Carbó-Dorca, Carlos Perelman
Boolean Hypercubes, Classification of Natural Numbers, and the Collatz Conjecture
[], 2022, 5, 80-91
DOI: 10.33187/jmsm.972781
Keywords: Molecular similarity

Tamás Gazdag, PéterJ. Mayer, PéterPál Kalapos, Tamás Holczbauer, Ouissam El Bakouri, Gábor London
Unsymmetrical Thienopentalenes: Synthesis, Optoelectronic Properties, and (Anti)aromaticity Analysis
ACS Omega, 2022, 7, 8336-8349
DOI: 10.1021/acsomega.1c05618
Keywords: Aromaticity, Catalysis, Density Functional Theory

Jordi Vila, Roger Vinardell, Miquel Solà, Anna Pla-Quintana, Anna Roglans
A Rh(I)‐Catalyzed Cascade Cyclization of 1,5‐Bisallenes and Alkynes for the Formation ofcis‐ 3,4‐Arylvinyl Pyrrolidines and Cyclopentanes
Adv Synth Catal, 2022, 364, 206-217
DOI: 10.1002/adsc.202100934
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms, Sustainable Catalysis

Alessandra Cicolella, Massimo C. D’Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
Adv. Theory Simul., 2022, 5, 2100566
DOI: 10.1002/adts.202100566
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

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