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Results: 35

Jordi Poater, Diego M. Andrada, Miquel Solà, Cina Foroutan-Nejad
Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding
Phys. Chem. Chem. Phys., 2022, 24, 2344-2348
DOI: 10.1039/D1CP04135E
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Method development

Marco Bortoli, Jonatan Campeggio, Laura Orian, Mirco Zerbetto, Antonino Polimeno
Parameter free evaluation of S_N 2 reaction rates for halide substitution in halomethane
Phys. Chem. Chem. Phys., 2022, 24, 7474-7480
DOI: 10.1039/d1cp05220a
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: Link
Keywords: Computational chemistry