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Quantum Crystallography: Current Developments and Future Perspectives.
Genoni A, Bučinský L, Claiser N, Contreras-García J, Dittrich B, Dominiak PM, Espinosa E, Gatti C, Giannozzi P, Gillet JM, Jayatilaka D, Macchi P, Madsen AØ, Massa L, Matta CF, Merz KM Jr, Nakashima PNH, Ott H, Ryde U, Schwarz K, Sierka M, Grabowsky S. Genoni A, et al. Chemistry. 2018 Aug 1;24(43):10881-10905. doi: 10.1002/chem.201705952. Epub 2018 Jul 13. Chemistry. 2018. PMID: 29488652
How do density functionals affect the Hirshfeld atom refinement?
Landeros-Rivera B, Ramírez-Palma D, Cortés-Guzmán F, Dominiak PM, Contreras-García J. Landeros-Rivera B, et al. Among authors: contreras garcia j. Phys Chem Chem Phys. 2023 May 10;25(18):12702-12711. doi: 10.1039/d2cp04098k. Phys Chem Chem Phys. 2023. PMID: 36644944
Nine questions on energy decomposition analysis.
Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, Misquitta AJ, Mo Y, Pilmé J, Popelier PLA, Rahm M, Ramos-Cordoba E, Salvador P, Schwarz WHE, Shahbazian S, Silvi B, Solà M, Szalewicz K, Tognetti V, Weinhold F, Zins ÉL. Andrés J, et al. J Comput Chem. 2019 Oct 5;40(26):2248-2283. doi: 10.1002/jcc.26003. Epub 2019 Jun 28. J Comput Chem. 2019. PMID: 31251411
Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins.
Casademont-Reig I, Woller T, García V, Contreras-García J, Tiznado W, Torrent-Sucarrat M, Matito E, Alonso M. Casademont-Reig I, et al. Among authors: contreras garcia j. Chemistry. 2023 Jan 27;29(6):e202202264. doi: 10.1002/chem.202202264. Epub 2022 Nov 28. Chemistry. 2023. PMID: 36194440 Free PMC article.
85 results