Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2-[(1H-Benzimidazol-1-yl)-methyl]benzoic Acid | Crystals |
- Science: Chemistry: Crystallography
- Science: Chemistry: Crystallography
- Science: Chemistry
- Technology: Chemical technology
- Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of materials
- Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of materials
| 4 | 2022 |
Sulfation of Diethylaminoethyl-Cellulose: QTAIM Topological Analysis and Experimental and DFT Studies of the Properties | ACS Omega |
- Science: Chemistry
- Science: Chemistry: General. Including alchemy
- Science: Chemistry
| 51 | 2021 |
A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster | Theoretical Chemistry Accounts |
- Science: Chemistry: Physical and theoretical chemistry
- Science: Chemistry: Physical and theoretical chemistry
- Science: Chemistry
| 6 | 2020 |
Density functional theory based molecular dynamics study on hydrogen storage capacity of C24, B12N12, Al12 N12, Be12O12, Mg12O12, and Zn12O12 nanocages | International Journal of Hydrogen Energy |
- Science: Chemistry: Physical and theoretical chemistry
- Science: Chemistry
- Social Sciences: Industries. Land use. Labor: Special industries and trades: Energy industries. Energy policy. Fuel trade
- Technology: Environmental technology. Sanitary engineering
- Technology: Engineering (General). Civil engineering (General)
| 44 | 2020 |
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity | Journal of Molecular Modeling |
- Science: Biology (General)
- Science: Biology (General)
- Science: Physics
- Science: Chemistry: General. Including alchemy
- Science: Mathematics: Instruments and machines: Electronic computers. Computer science
- Science: Chemistry: Analytical chemistry
- Science: Chemistry
| 35 | 2020 |