Exploration of supramolecular interactions, Hirshfeld surface, FMO, molecular electrostatic potential (MEP) analyses of pyrazole based Zn(II) complex

Hirshfeld surface analysis

Mark A. Spackman, Dylan Jayatilaka · CrystEngComm · 2008 · 7.8K citations

Natural Sciences, Chemistry, Computational Chemistry +12

Molecular electrostatic potential (MEP) surface analysis of chemo sensors: An extra supporting hand for strength, selectivity & non-traditional interactions

Sudha Lakshminarayanan, Vanthana Jeyasingh, Kumaresan Murugesan et al. · Journal of Photochemistry and Photobiology · 2021 · 160 citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

Supramolecular self-assembly of a coumarine-based acylthiourea synthon directed by π-stacking interactions: Crystal structure and Hirshfeld surface analysis

Aamer Saeed, Saba Ashraf, Ülrich Flörke et al. · Journal of Molecular Structure · 2016 · 119 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +17

Crystal structure, Hirshfeld surface analysis and DFT studies of 5-(adamantan-1-yl)-3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole, a potential 11β-HSD1 inhibitor

Lamya H. Al-Wahaibi, Jacques Joubert, Olivier Blacque et al. · Scientific Reports · 2019 · 81 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +17

Synthesis, X-ray crystal structure of Cu(II) 1D coordination Polymer: In View of Hirshfeld surface, FMO, Molecular electrostatic potential (MEP) and Natural Bond orbital (NBO) analyses

Mridula Guin, Shibashis Halder, Sudipta Chatterjee et al. · Journal of Molecular Structure · 2022 · 68 citations

Natural Sciences, Chemistry, Materials Science +17