Results 161 to 170 of about 19,829 (269)

Crystal structures and Hirshfeld surface analyses of 4-benzyl-6-phenyl-4,5-dihydropyridazin-3(2H)-one and methyl 2-[5-(2,6-dichlorobenzyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl]acetate [PDF]

, 2019
Said Dadou, Sevgi Kansız, Said Daoui, Fouad El Kalai, Cemile Baydere, Rafik Saddik, Khalid Karrouchi, Necmi Dege, N. Benchat   +8 more
openalex   +1 more source

Synthesis, crystal structure, DFT calculation and Hirshfeld surface analysis of N-(4-methyl phenyl)-2-(3-nitro-benzamido) benzamide

, 2023
Mzgin Mohammed Ayoob, Farouq E. Hawaiz
openalex   +2 more sources

Crystal structure, Hirshfeld surface and computational study of 1-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-3-propanoylthiourea [PDF]

, 2022
Kenechukwu J. Ifeanyieze, Bikimi B. Ayiya, Obinna C. Okpareke, T. Groutso, Jonnie N. Asegbeloyin   +4 more
openalex   +1 more source

Towards a better comprehension of interactions in the crystalline N-acetylbenzylamine and its sulphur analogue N-benzyl-ethanethioamide. IR, Raman, DFT studies and Hirshfeld surfaces analysis

, 2018
Wioleta Śmiszek-Lindert, Elżbieta Chełmecka, Olaf Lindert, Anna Dudzińska, Ilona Kaczmarczyk‐Sedlak   +4 more
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Crystal-structure determination and Hirshfeld surface analysis of two new thiophene derivatives: (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]-5-fluorophenyl}benzenesulfonamide and (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]-5-fluorophenyl}-N-(but-2-yn-1-yl)benzenesulfonamide [PDF]

, 2023
S Madhan, M. NizamMohideen, Vinayagam Pavunkumar, Arasambattu K. Mohanakrishnan   +3 more
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Synthesis, X-Ray Crystal Structure Study, Hirshfeld Surface Analysis, and Biological Activity of N-(2-amino-phenyl)-2-methyl-benzamide [PDF]

, 2016
Latha Rani Nagaraju, Lakshmi Ranganatha Venkataravanappa, S.M. Anandalwar, Shaukath Ara Khanum   +3 more
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Synthesis, spectroscopic studies, X-ray crystal structure and Hirshfeld surface analysis of unprecedented symmetrical trans-alpha,alpha '-bis(diphenylphosphoryl)cycloalkanol derivatives

, 2019
Jebli, Nejib, Stevens, Christian, Touil, Soufiane, Van Hecke, Kristof   +3 more
core   +1 more source

QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input [PDF]

, 2015
Addicoat, Allinger, Allinger, Amirjalayer, Arstad, Barone, Bayly, Becke, Becke, Bolton, Bristow, Bultinck, Bureekaew, Burger, Burger, Cacelli, Charifson, Colon, Cornell, Coudert, Cramer, Düren, Frisch, Frisch, Garberoglio, Ghysels, Ghysels, Grimme, Grimme, Hirshfeld, Huang, Jorgensen, Jorgensen, Karra, Kollman, Kraft, Krishnan, Kuang, Leach, Lee, Li, Liu, Liu, Llewellyn, Llewellyn, Loiseau, MacKerell, MacKerell, MacKerell, Maple, Mayne, Mayo, McLean, O'Boyle, Pera-Titus, Piccini, Ramsahye, Rappé, Salles, Salles, Salles, Somers, Sousa, Stavitski, Tafipolsky, Vanduyfhuys, Vanommeslaeghe, Verstraelen, Walker, Wang, Wehring, Weiner, Weiner, Wilmer, Yang, Yot, Zhao, Zhao, Zygmunt   +78 more
core   +2 more sources

Crystal structure and Hirshfeld surface analysis of luteolin dimethyl sulfoxide monosolvate. [PDF]

Acta Crystallogr E Crystallogr Commun
Xu J.
europepmc   +1 more source

catena-Poly[[(5,5′-dimethyl-2,2′-bipyridine)nickel(II)]-μ₂-azido-κ² N:N-μ₂-azido-κ² N:N′]: synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations [PDF]

Zouaoui Setifi, Fatima Setifi, David K. Geiger, Thierry Maris, Loai Aljerf, Christopher Glidewell   +5 more
openalex   +1 more source