Results 181 to 190 of about 1,164,097 (304)

Polarization and Dipole Moment Effects on Sigma‐Hole Potential in Tin(IV)‐Porphyrins

Chemistry – A European Journal, Volume 31, Issue 45, August 13, 2025.
Through this work with experimental and computational studies we have systematically investigated the role of interplay of electronic effects such as polarization, dipole moment and resonance on the sigma‐hole potential in macrocyclic system like, metalloporphyrin system.
Rafia Siddiqui, Raphael F. Ligorio, Hatem M. Titi, Sushil Kumar Pandey, Anna Krawczuk, Ranjan Patra   +5 more
wiley   +1 more source

Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-4-bromo-N′-(4-methoxybenzylidene)benzohydrazide [PDF]

, 2018
Kasthuri Balasubramani, G. Premkumar, Palaniyappan Sivajeyanthi, M. Jeevaraj, Bellarmin Edison, Toka Swu   +5 more
openalex   +1 more source

Antidiabetes and antioxidant potential of Schiff bases derived from 2-naphthaldehye and substituted aromatic amines: Synthesis, crystal structure, Hirshfeld surface analysis, computational, and invitro studies

Heliyon, 2023
S. Oladipo, R. Luckay, K. Olofinsan, Vicent A. Obakachi, Sizwe J Zamisa, Adesola A. Adeleke, A. A. Badeji, S. Ogundare, B. George   +8 more
semanticscholar   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-N-[(2-ethoxynaphthalen-1-yl)methylidene]-5,6,7,8-tetrahydronaphthalen-1-amine [PDF]

, 2018
Sevgi Kansız, Mustafa Macit, Necmi Dege, Galyna G. Tsapyuk   +3 more
openalex   +1 more source

Synthesis, crystal structure and Hirshfeld surface analysis of copper(II) complexes: DNA- and BSA-binding, molecular modeling, cell imaging and cytotoxicity

, 2016
Marzieh Anjomshoa, Masoud Torkzadeh‐Mahani, Jan Janczak, Corrado Rizzoli, Mehdi Sahihi, Farangis Ataei, Monireh Dehkhodaei   +6 more
openalex   +2 more sources

Crystal structure and Hirshfeld surface analysis of (E)-N′-benzylidene-4-chlorobenzenesulfonohydrazide and of its (E)-4-chloro-N′-(ortho- and para-methylbenzylidene)benzenesulfonohydrazide derivatives [PDF]

, 2018
A.R. Salian, S. Foro, B. Thimme Gowda
openalex   +1 more source

Crystal structure and Hirshfeld surface analysis of 1,2-bis(2′,6′-diisopropoxy-[2,3′-bipyridin]-6-yl)benzene [PDF]

, 2018
Ki‐Min Park, Suk-Hee Moon, Youngjin Kang   +2 more
openalex   +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

A Combined Experimental and Theoretical Investigation on Organic Cation Dichlorocopper (II): Structural Characterization, Hirshfeld Surface Analysis, Spectroscopic Properties and DFT Calculation

, 2016
Najet Salah, A. Samet
openalex   +1 more source

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