Results 271 to 280 of about 1,180,755 (291)

DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes

Molecules, 2022
Svetlana Kondrashova
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

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

Journal of the Indian Chemical Society, 2022
Eun Ha Choi, Prashant Singh
exaly  

Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations

International Journal of Molecular Sciences, 2020
Mohamed Esam Hagar, Ghadah Aljohani, Hoda A Ahmed   +2 more
exaly  

Novel Pb(II) Complexes: X-Ray Structures, Hirshfeld Surface Analysis and DFT Calculations

Crystals, 2020
Fedor Zubkov, Ghodrat Mahmoudi
exaly  

Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials

International Journal of Molecular Sciences, 2023
Łukasz Szeleszczuk
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  

DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters

Crystals, 2018
Mohamed Esam Hagar, Hoda A Ahmed, H A Ahmed   +2 more
exaly  

A Review on Selective Catalytic Reduction of NOx by NH3 over Mn–Based Catalysts at Low Temperatures: Catalysts, Mechanisms, Kinetics and DFT Calculations

Catalysts, 2017
Chenlu Li, Jingying Li, Shunzheng Zhao   +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