Results: 1624
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/D1CP04135EKeywords: Chemical bonding, Computational chemistry, Density Functional Theory, Method development
Yago García-Rodeja, Ferran Feixas, Eduard Matito, Miquel Solà
Three-centre electron sharing indices (3c-ESI) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes
Phys. Chem. Chem. Phys., 2022, 24, 29333-29337
DOI: 10.1039/D2CP05221KKeywords: Chemical bonding, Electron delocalization, Organometallics
Marco Bortoli, Jonatan Campeggio, Laura Orian, Mirco Zerbetto, Antonino Polimeno
Parameter free evaluation of SN 2 reaction rates for halide substitution in halomethane
Phys. Chem. Chem. Phys., 2022, 24, 7474-7480
DOI: 10.1039/d1cp05220aKeywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms
Alberto Aragón-Muriel, Bethsy A. Aguilar-Castillo, Ernesto Rufino-Felipe, Hugo Valdés, Lucero González-Sebastián, Rebeca Nayely Osorio-Yáñez, Yamil Liscano, Valente Gómez-Benítez, Dorian Polo-Cerón, David Morales-Morales
Antibacterial activity and molecular studies of non-symmetric POCOP-Pd(II) pincer complexes derived from 2,4-dihydroxybenzaldehyde (2,4-DHBA)
Polyhedron, 2022, 227, 116115-
DOI: 10.1016/j.poly.2022.116115Keywords: Organometallics
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.2022.125423Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics
Aina Ribas-Massonis, Magalí Cicujano, Josep Duran, Emili Besalú, Albert Poater
Free-Radical Photopolymerization for Curing Products for Refinish Coatings Market
Polymers, 2022, 14, 2856-
DOI: 10.3390/polym14142856Keywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Supramolecular chemistry
Guillem Casadevall, Cristina Duran, Miquel Estévez-Gay, Sílvia Osuna
Estimating conformational heterogeneity of tryptophan synthase with a template‐based
Protein Science, 2022, 31, e4426
DOI: 10.1002/pro.4426Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions
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.abj2830Keywords: 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/s11224-022-02036-5Keywords: Computational chemistry
Arnau Call, Mihaela Cibian, Kosei Yamauchi, Ken Sakai
Visible-light-driven reduction of CO2 to CO in fully aqueous media using a water-soluble cobalt porphyrin
Sustainable Energy Fuels, 2022, 6, 2160-2164
DOI: 10.1039/D2SE00291DKeywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Spectroscopy