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Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi
Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M3 N@C80 (M = Y, Gd)
J. Am. Chem. Soc., 2020, 142, 12954-12965
DOI: 10.1021/jacs.9b13768
Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes

Cristina García-Simón, Cédric Colomban, Yarkin Aybars Çetin, Ana Gimeno, Míriam Pujals, Ernest Ubasart, Carles Fuertes-Espinosa, Karam Asad, Nikos Chronakis, Miquel Costas, Jesús Jiménez-Barbero, Ferran Feixas, and Xavi Ribas
Complete dynamic reconstruction of C60, C70 and (C59N)2 encapsulation into an adaptable supramolecular nanocapsule
J. Am. Chem. Soc., 2020, 142, 16051-16063
DOI: 10.1021/jacs.0c07591
Keywords: Computational chemistry, Fullerenes, Method development, Nanocages, Supramolecular chemistry

Dustin Kass, Teresa Corona, Katrin Warm, Beatrice Braun-Cula, Uwe Kuhlmann, Eckhard Bill, Stefan Mebs, Marcel Swart, Holger Dau, Michael Haumann, Peter Hildebrandt, Kallol Ray
Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O2 at an Iron(II)-Cyclam Center
J. Am. Chem. Soc., 2020, 142, 5924-5928
DOI: 10.1021/jacs.9b13756
Keywords: Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy, Homogeneous catalysis

E. Apra, E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev, H.J.J. van Dam, Y. Alexeev, J.L. Anchell, V. Anisimov, F. Aquino, R. Atta-Fynn, J. Autschbach, N.P. Bauman, J.C. Becca, D.E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G.N. Chuev, C. Cramer, …, M. Swart, H.L. Taylor, G. Thomas, V. Tipparaju, D.G. Truhlar, K. Tsemekman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. Vogiatzis, D. Wang, J. Weare, M.J. Williamson, T. Windus, K. Wolinski, A.T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, R. Harrison
NWChem: Past, present, and future
J. Chem. Phys., 2020, 152, 184102-
DOI: 10.1063/5.0004997
Keywords: Computational chemistry, Density Functional Theory, Method development

Sandra Codony, Eugènia Pujol, Javier Pizarro-Delgado, Ferran Feixas, Elena Valverde, MaríaIsabel Loza, José M. Brea, Elena Sáez, Julen Oyarzabal, Antonio Pineda-Lucena, Belén Pérez, Concepcion Perez, MaríaIsabel Rodríguez-Franco, Rosana Leiva, Sílvia Osuna, Christophe Morisseau, Bruce D. Hammock, Manuel Vázquez-Carrera, Santiago Vazquez
2-Oxaadamant-1-yl ureas as soluble epoxide hydrolase inhibitors:in vivo evaluation in a murine model of acute pancreatitis
J. Med. Chem., 2020, 63, 9237–9257
DOI: 10.1021/acs.jmedchem.0c00310
Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

Anton L. Shatsauskas, Tatyana E. Mamonova, Anton J. Stasyuk, Sergey A. Chernenko, Pavel A. Slepukhin, Anastasia S. Kostyuchenko, Alexander S. Fisyuk
Rearrangement of 7-Aryloxazolo[5,4-b ]pyridines to Benzo[c ][1,7]naphthyridine-4(3H )-ones and Thieno[3,2-c ][1,7]naphthyridine-6(7H )-ones
J. Org. Chem., 2020, 85, 10072-10082
DOI: 10.1021/acs.joc.0c01299
Keywords: Computational chemistry

Olga A. Stasyuk, Anton J. Stasyuk, Alexander A. Voityuk, Miquel Solà
Covalent functionalization of single-walled carbon nanotubes by Bingel reaction for building charge-transfer complexes
J. Org. Chem., 2020, 85, 11721–11731
DOI: 10.1021/acs.joc.0c01384
Keywords: Computational chemistry, Cycloaddition, Excited states, Photovoltaic materials, Photochemistry

Martí Gimferrer, Massimo Christian D’Alterio, Giovanni Talarico, Yasunori Minami, Tamejiro Hiyama, Albert Poater
Allyl Monitorization of the Regioselective Pd-Catalyzed Annulation of Alkylnyl Aryl Ethers Leading to Bismethylenechromanes
J. Org. Chem., 2020, 85, 12262-12269
DOI: 10.1021/acs.joc.0c01503
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Clève Dionel Mboyi, Albert Poater, Jordi Poater, Carine Duhayon, Remi Chauvin
Cyclopropenylidenephosphoranes: Rearrangement to Azetidinylidene-Methylphosphoniums
J. Org. Chem., 2020, 85, 7452–7458
DOI: 10.1021/acs.joc.0c00847
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

Maria A. Trachsel, Susan Blaser, Simon Lobsiger, Luca Siffert, Hans-Martin Frey, Lluís Blancafort, Samuel Leutwyler
Locating Cytosine Conical Intersections by Laser Experiments andAb Initio Calculations
J. Phys. Chem. Lett., 2020, 11, 3203-3210
DOI: 10.1021/acs.jpclett.0c00779
Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

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