Zobrazeno 1 - 10
of 133
pro vyhledávání: '"Hirshfeld, A. I."'
Autor:
Davidson, Max L.1 (AUTHOR), Grabowsky, Simon2 (AUTHOR), Jayatilaka, Dylan1 (AUTHOR) dylan.jayatilaka@uwa.edu.au
Publikováno v:
Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials. Jun2022, Vol. 78 Issue 3, p312-332. 21p.
Autor:
Carmona-Espíndola, Javier, García-Melgarejo, Valeria, Núñez-Rojas, Edgar, Mendoza, Samantha, García, Abraham, Gázquez, José L., Alejandre, José
Publikováno v:
Journal of Chemical Physics; 10/14/2024, Vol. 161 Issue 14, p1-12, 12p
Autor:
Mehta, Nisha, Martin, Jan M. L.
Publikováno v:
Journal of Computational Chemistry; 5/15/2024, Vol. 45 Issue 13, p1017-1032, 16p
On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment
Autor:
Mehta, Nisha, Martin, Jan M. L.
Publikováno v:
J. Comput. Chem. 45, 1017-1032 (2024)
Partial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [M. Cho et al., \textit{ChemPhysChem} {\bf 21}, 688-696 (2020)], we showed that these can be reduc
Externí odkaz:
http://arxiv.org/abs/2309.12184
Autor:
Vassetti, Dario1 (AUTHOR), Labat, Frédéric1 (AUTHOR) frederic.labat@chimieparistech.psl.eu
Publikováno v:
International Journal of Quantum Chemistry. 4/5/2021, Vol. 121 Issue 7, p1-14. 14p.
Autor:
Zhang, Shaoze, Jiang, De‐en, Zhou, Nan, Tang, Jiaxing, Zhang, Keyu, Li, Yin, Hu, Junxian, Peng, Changjun, Liu, Honglai, Yang, Bin, Yao, Yaochun
Publikováno v:
Journal of Computational Chemistry; 10/15/2024, Vol. 45 Issue 27, p2294-2307, 14p
Autor:
Béres, Kende Attila1,2 (AUTHOR) beres.kende.attila@ttk.hu, Dürvanger, Zsolt3,4 (AUTHOR) zsolt.durvanger@ttk.elte.hu, Homonnay, Zoltán5 (AUTHOR) homonnay.zoltan@ttk.elte.hu, Bereczki, Laura1,6 (AUTHOR) nagyne.bereczki.laura@ttk.hu, Barta Holló, Berta7 (AUTHOR) hberta@uns.ac.rs, Farkas, Attila8 (AUTHOR) farkas.attila@vbk.bme.hu, Petruševski, Vladimir M.9 (AUTHOR) vladimirpetrusevski@yahoo.com, Kótai, László1,10 (AUTHOR) kotai.laszlo@ttk.hu
Publikováno v:
Inorganics. Apr2024, Vol. 12 Issue 4, p94. 28p.
Autor:
Rajasekar, M.1,2 (AUTHOR), Jayamoorthy, K.3 (AUTHOR), Meenakshisundaram, S. P.1 (AUTHOR) rjsekar56@gmail.com, Prasad, A. Aditya1,4 (AUTHOR), Dhanalekshmi, K. I.5 (AUTHOR)
Publikováno v:
Inorganic & Nano-Metal Chemistry. 2023, Vol. 53 Issue 9, p995-1006. 12p.
Autor:
Lasri, Jamal1 (AUTHOR) jlasri@kau.edu.sa, Eltayeb, Naser E.1 (AUTHOR) jlasri@kau.edu.sa, Soliman, Saied M.2 (AUTHOR) jlasri@kau.edu.sa, Ali, Ehab M. M.3 (AUTHOR), Alhayyani, Sultan1 (AUTHOR), Akhdhar, Abdullah4 (AUTHOR)
Publikováno v:
Molecules. Jun2023, Vol. 28 Issue 12, p4766. 17p.
Autor:
Malaspina, Lorraine A.1 (AUTHOR), Frerichs, Nils2 (AUTHOR), Adler, Christian2 (AUTHOR), Schmidtmann, Marc2 (AUTHOR), Beckhaus, Rüdiger2 (AUTHOR) ruediger.beckhaus@uni-oldenburg.de, Grabowsky, Simon1 (AUTHOR) simon.grabowsky@unibe.ch
Publikováno v:
Helvetica Chimica Acta. Jun2023, Vol. 106 Issue 6, p1-17. 17p.