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Results: 1726

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

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

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

Lluís Blancafort
Switching between emission and photochemistry in an aggregation‐induced emitter with extended conjugation
Aggregate, 2022, 3, e238
DOI: 10.1002/agt2.238
Keywords: Light-driven synthesis, Photochemistry

Felipe Ospina, Kai H. Schülke, Jordi Soler, Alina Klein, Benjamin Prosenc, Marc Garcia-Borràs, Stephan Christian Hammer
Selective Biocatalytic N‐Methylation of Unsaturated Heterocycles
Angew Chem Int Ed, 2022, 61, e202213056
DOI: 10.1002/anie.202213056
Keywords: Catalysis, Enzyme design, Sustainable Catalysis

Simon Zank, JesúsManuel Fernández-García, Anton Stasyuk, Alexander Voityuk, Marcel Krug, Miquel Solà, Dirk Guldi, Nazario Martin
Initiating Electron Transfer in Doubly‐curved Nanographene Upon Supramolecular Complexation of C₆₀
Angew. Chem. Int. Ed., 2022, 61, 1433-7851
DOI: 10.1002/anie.202112834
Keywords: Chemical bonding, Electron and energy transfer, Fullerenes, Supramolecular chemistry, Excited states

Jordi Poater, Clara Viñas, David Olid, Miquel Solà, Francesc Teixidor
Aromaticity and Extrusion of Benzenoids Linked to [o‐COSAN]‐. Clar has the Answer
Angew. Chem. Int. Ed., 2022, 61, e202200672
DOI: 10.1002/anie.202200672
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization