Browsing by Subject DFT CALCULATION
Showing results 1 to 9 of 9
| Issue Date | Title | Author(s) |
| 2022 | Computer Development of Silicene Anodes for Lithium-Ion Batteries: A Review | Galashev, A. Ye. |
| 2014 | Electronic structure and spectra of CuO | Ekuma, C. E.; Anisimov, V. I.; Moreno, J.; Jarrell, M. |
| 2017 | Enhanced clustering tendency of Cu-impurities with a number of oxygen vacancies in heavy carbon-loaded TiO2 - the bulk and surface morphologies | Zatsepin, D. A.; Boukhvalov, D. W.; Kurmaev, E. Z.; Zatsepin, A. F.; Kim, S. S.; Gavrilov, N. V.; Zhidkov, I. S. |
| 2023 | Magnetism and EPR Spectroscopy of Nanocrystalline and Amorphous TiO2: Fe upon Al Doping | Yermakov, A.; Uimin, M.; Borodin, K.; Minin, A.; Boukhvalov, D.; Starichenko, D.; Volegov, A.; Eremina, R.; Yatsyk, I.; Zakharova, G.; Gaviko, V. |
| 2023 | A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins | Omar, R. A.; Koparir, P.; Sarac, K.; Koparir, M.; Safin, D. A. |
| 2015 | Octahedral conversion of a-SiO2 host matrix by pulsed ion implantation | Zatsepin, D. A.; Zatsepin, A. F.; Boukhvalov, D. W.; Kurmaev, E. Z.; Gavrilov, N. V.; Skorikov, N. A.; von, Czarnowski, A.; Fitting, H. -J. |
| 2016 | Pleomorphic structural imperfections caused by pulsed Bi-implantation in the bulk and thin-film morphologies of TiO 2 | Zatsepin, D. A.; Boukhvalov, D. W.; Kurmaev, E. Z.; Gavrilov, N. V.; Kim, S. S.; Zhidkov, I. S. |
| 2022 | Supramolecular aggregation of lead(II) perchlorate and a thiosemicarbazide derivative linked by a myriad of non-covalent interactions | García-Santos, I.; Castiñeiras, A.; Mahmoudi, G.; Babashkina, M. G.; Zangrando, E.; Gomila, R. M.; Frontera, A.; Safin, D. A. |
| 2022 | W Doping in Ni12P5as a Platform to Enhance Overall Electrochemical Water Splitting | Ghosh, S.; Kadam, S. R.; Kolatkar, S.; Neyman, A.; Singh, C.; Enyashin, A. N.; Bar-Ziv, R.; Bar-Sadan, M. |
