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564. Pablo Castro-Latorre*; Sebastián Miranda‐Rojas*; Fernando Mendizábal*, Theoretical exploration of the forces governing the interaction between gold–phthalocyanine and gold surface clusters. RSC Advances 2020, 10(7), 3895-3901.

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574. Josep M. Oliva*; Diego R. Alcoba; Ofelia B. Oña; Luis Laín; Alicia Torre; Yang Jiao; Bo Ma; Zhenhua Chen; Wei Wu, Electronic and structural relations between solid CaB6 and the molecular dianion B6H6(2-): A computational study. Solid State Sciences 2020. 106169-106169.

575. Yu Liu; Philip Kilby; Terry J. Frankcombe; Timothy W. Schmidt, The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction. Nature Communications 2020, 11(1).

576. Dong‐Xia Zhao*; Jian Zhao; Xiaonan Liu; Jiaying Li; Zhong‐Zhi Yang, Investigation of the hydrogen, halogen and pnicogen dimers by means of molecular face calculated by ab initio method. Theoretical Chemistry Accounts 2020, 139(3).

577. Jingxuan Zhang; Fu Kit Sheong; Zhenyang Lin*, Principal interacting orbital: A chemically intuitive method for deciphering bonding interaction. Wiley Interdisciplinary Reviews Computational Molecular Science 2020, 10(6).

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580. Tommaso Francese; Sergi Vela; Mercè Deumal; Fernando Mota; Juan J. Novoa; Matteo Farnesi Camellone; Stefano Fabris; Remco W. A. Havenith; Ria Broer; Jordi Ribas‐Ariño*, Two different mechanisms of stabilization of regular π-stacks of radicals in switchable dithiazolyl-based materials. Journal of Materials Chemistry C 2020, 8(16), 5437-5448.