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Results: 323

Maryam Masoori, Mehdi Nekoomanesh, Sergio Posada-Pérez, Reza Rashedi, Naeimeh Bahri-Laleh
A systematic study on the effect of co-catalysts composition on the performance of Ziegler-Natta catalyst in ethylene/1-butene co-polymerizations
Polymer, 2022, 261, 125423-
DOI: 10.1016/j.polymer.2022.125423
Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

Jinyan Rui, Qun Zhao, AnthonyJ. Huls, Jordi Soler, JaredC. Paris, Zhenhong Chen, Viktor Reshetnikov, Yunfang Yang, Yisong Guo, Marc Garcia-Borràs, Xiongyi Huang
Directed evolution of nonheme iron enzymes to access abiological radical-relay C(sp³ )−H azidation
Science, 2022, 376, 869-874
DOI: 10.1126/science.abj2830
Keywords: Computational chemistry, Enzyme design, Metalloproteins, Predictive Chemistry, Reaction mechanisms

Cássia Pereira Delgado, JoãoBatistaTeixeira Rocha, Laura Orian, Marco Bortoli, Pablo Andrei Nogara
In silico studies of Mpro and PLpro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole
Struct Chem, 2022, 33, 2205
DOI: 10.1007/s11224-022-02036-5
Keywords: Computational chemistry

Ivan Djordjevic, Gautama Wicaksono, Ivan Šolić, Juhi Singh, TanviSushil Kaku, Sierin Lim, ElwinWeiJian Ang, Lluís Blancafort, Terry W.J. Steele
Rapid Activation of Diazirine Biomaterials with the Blue Light Photocatalyst
ACS Appl. Mater. Interfaces, 2021, 13, 36839-36848
DOI: 10.1021/acsami.1c08581
Keywords: Computational chemistry, Excited states, Photochemistry

Pau Besalú-Sala, Miquel Solà, JosepM. Luis, Miquel Torrent-Sucarrat
Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields
ACS Catal., 2021, 1, 14467-14479
DOI: 10.1021/acscatal.1c04247
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties, Reaction mechanisms

Anja Knorrscheidt, Jordi Soler, Nicole Hünecke, Pascal Püllmann, Marc Garcia-Borràs, and Martin J. Weissenborn
Accessing Chemo- and Regioselective Benzylic and Aromatic Oxidations by Protein Engineering of an Unspecific Peroxygenase
ACS Catal., 2021, 11, 7327-7338
DOI: 10.1021/acscatal.1c00847
Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins, Oxidation

Léo Bettoni, Nicolas Joly, Jean-François Lohier, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Ruthenium‐Catalyzed Three‐Component Alkylation: A Tandem Approach to the Synthesis of NonsymmetricN,N‐ Dialkyl Acyl Hydrazides with Alcohols
Adv. Synth. Catal., 2021, 363, 4009-4017
DOI: 10.1002/adsc.202100554
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Pedro Salvador, Eva Vos, Inés Corral, Diego M. Andrada
Beyond the Classical Electron‐Sharing and Dative Bond Picture: The Case of Spin‐Polarized Bond
Angew. Chem. Int. Ed., 2021, 60, 1498-1502
DOI: 10.1002/anie.202010948
Keywords: Chemical bonding, Computational chemistry, Real-space analysis

Lluís Blancafort, Jun Wang
Stability and optical absorption of a comprehensive virtual library of minimal eumelanin oligomer models
Angew. Chem. Int. Ed., 2021, 60, 18800-18809
DOI: 10.1002/anie.202106289
Keywords: Computational chemistry, Density Functional Theory, Excited states, Photochemistry, Spectroscopy

Kallol Ray, Katrin Warm, Alice Paskin, Uwe Kuhlmann, Eckhard Bill, Marcel Swart, Michael Haumann, Holger Dau, Peter Hildebrandt
A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C‐H bond Oxidation Reactions
Angew. Chem. Int. Ed., 2021, 60, 6752-6756
DOI: 10.1002/anie.202015896
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy, Homogeneous catalysis