Results 241 to 250 of about 89,902 (264)

DFT CALCULATIONS OF COPPER CLUSTERS

Physics, Chemistry and Application of Nanostructures, 2003
V. E. MATULIS, O. A. IVASHKEVICH
openaire   +1 more source

Investigate oxoazolidine-2,4-dione based eutectic mixture via DFT calculations and SAR

Journal of the Indian Chemical Society, 2022
Eun Ha Choi, , Neha Kaushik
exaly  

Design, Synthesis, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the Anti-COVID-19, and Anti-SARS Activities of Some New Bis-Thiazoles and Bis-Thiadiazole

Polycyclic Aromatic Compounds, 2023
Samir Abdel-Latif, Ahmed Elwahy, Ismail Abdelshafy Abdelhamid   +2 more
exaly  

Experimental spectral characterization, Hirshfeld surface analysis, DFT/TD-DFT calculations and docking studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N(2-methoxyphenyl)-2-N’(2-methoxyphenylimino) thiazolidin-4-one

Heliyon, 2020
Rachida Rahmani, Mohammed-Benali Kanoun, Nawel Khelloul   +2 more
exaly  

Can DFT Calculations Provide Useful Information for SERS Applications?

Molecules, 2023
Maurizio Muniz-Miranda, Francesco Muniz-Miranda, Maria Cristina Menziani   +2 more
exaly  

A picture on DFT calculations for perovskite materials

Proceedings of the International Conference on Hybrid and Organic Photovoltaics, 2022
Carlos Echeverría-Arrondo, Iván Mora-Seró   +1 more
openaire   +1 more source

Ternary halide perovskites for possible optoelectronic applications revealed by Artificial Intelligence and DFT calculations

Materials Chemistry and Physics, 2021
X Bokhimi
exaly  

Insights into CO2 methanation mechanism on cubic ZrO2 supported Ni catalyst via a combination of experiments and DFT calculations

Fuel, 2021
Xiang Wang, Xianglan Xu, Xiuzhong Fang   +2 more
exaly  

DFT calculations of molecular magnetic properties of coordination compounds

Coordination Chemistry Reviews, 2003
Ilaria Ciofini, Claude A Daul
exaly  

Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers

Journal of Molecular Structure, 2007
Abdulaziz A Al-Saadi, Jaan Laane
exaly