Results 281 to 290 of about 1,164,097 (304)

Spectral investigation, TD-DFT study, Hirshfeld Surface analysis, NCI-RDG, HOMO-LUMO, chemical reactivity and NLO properties of 1-(4-fluorobenzyl)-5-bromolindolin-2,3-dione

Journal of Molecular Structure, 2023
Nourdine Boukabcha, Abdelmadjid Benmohammed, Mohammed Hadj Mortada Belhachemi, Meriem Goudjil, S. Yahiaoui, Y. Megrouss, Ahmed Djafri, N. Khelloul, Zohra Douaa Benyehlou, A. Djafri, A. Chouaih   +10 more
semanticscholar   +1 more source

Photocatalytic degradation of remdesivir nucleotide pro-drug using [Cu(1-methylimidazole)4(SCN)2] nanocomplex synthesized by sonochemical process: Theoretical, hirshfeld surface analysis, degradation kinetic, and thermodynamic studies.

Environmental Research, 2023
Fazlolah Eshghi, Z. Mehrabadi, Majid Farsadrooh, P. Hayati, H. Javadian, Mehdi Karimi, H. Karimi-Maleh, Sadegh Rostamnia, C. Karaman, Fatemeh Aghababaei   +9 more
semanticscholar   +1 more source

One-dimensional Polymer of Copper with Salicylic Acid and Pyridine Linkers: Synthesis, Characterizations, Solid State Assembly Investigation by Hirshfeld Surface Analysis, and Computational Studies

Journal of Molecular Structure, 2023
Alieva Qudrat M, M. Tahir, K. Munawar, Mehran Feizi‐Dehnayebi, Muhammad Ashfaq, Hasanova Saadat S, Hasanova Ulviyya M, Kerimova Tahira Q, Iskenderova Simuzer A, Alieva Shebnem C, Movsumov Elman Muhammed   +10 more
semanticscholar   +1 more source

Hirshfeld surface analysis of diclofenac acid

AIP Conference Proceedings, 2019
Deniz Baylan, Seda Gunesdogdu Sagdinc
openaire   +2 more sources

Structure Elucidation {Single X-ray Crystal diffraction Studies, Hirshfeld Surface Analysis, DFT} and Antibacterial Studies of Sulfonamide functionalized Schiff base Copper (II) and Zinc (II) Complexes

Journal of Molecular Structure, 2023
Shehnaz, W. Siddiqui, Muhammad Asam Raza, Adnan Ashraf, Muhammad Ashfaq, Muhammad Mohsin Tahir, Shanawer Niaz   +6 more
semanticscholar   +1 more source

Synthesis, Hirshfeld surface analysis, computational, wave function properties, anticancer and cytotoxicity activity of di[(p-chlorobenzyl) (dibromo)] (4,7-dimethyl-1,10-phenanthroline)tin (IV) complex

Inorganica Chimica Acta, 2023
T. Sanakarganesan, N. Elangovan, S. Chandrasekar, E. Ganesan, V. Balachandran, S. Sowrirajan, K. Balasubramani, Renjith Thomas   +7 more
semanticscholar   +1 more source

Quantum Computational, Spectroscopic, Hirshfeld Surface Analysis of 3-Picoline (Monomer and Dimer) by DFT/TD-DFT with Different Solvents, Molecular Docking, and Molecular Dynamic Studies

, 2023
Km. Garima, Aysha Fatima, Km. Pooja, Sandhya Savita, Manoj Sharma, Mohit Kumar, S. Muthu, N. Siddiqui, S. Javed   +8 more
semanticscholar   +1 more source

SYNTHESIS, CRYSTAL STRUCTURE, SUPRAMOLECULAR ASSEMBLY EXPLORATION BY HIRSHFELD SURFACE ANALYSIS AND COMPUTATIONAL STUDY OF 6-BROMO-2-OXO- 2H-CHROMENE-3-CARBONITRILE (BOCC)

Journal of Structural Chemistry, 2023
M. Kurbanova, Muhammad Ashfaq, Muhammad Mohsin Tahir, A. Maharramov, N. Dege, A. Koroğlu   +5 more
semanticscholar   +1 more source

A rhodanine derivative as a potential antibacterial and anticancer agent: crystal structure, spectral characterization, DFT calculations, Hirshfeld surface analysis, in silico molecular docking and ADMET studies

Journal of Molecular Structure, 2023
Amal Guerraoui, Meriem Goudjil, Amani Direm, A. Guerraoui, İ. Şengün, C. Parlak, A. Djedouani, L. Chelazzi, F. Monti, E. Lunedei, Abdecharif Boumaza   +10 more
semanticscholar   +1 more source

Synthesis, Crystal Structure, Hirshfeld Surface Analysis of bis(N,N-Diethylenediamine)Cadmium(II)] Dichloride

Journal of Structural Chemistry, 2023
N. Dege
semanticscholar   +1 more source