| 1 |
A comparative study based on molecular structure, spectroscopic, electronic, thermodynamic and NBO analysis of some nitrogen-containing monomers
Akman F
Polymer Bulletin, 78(2), 663, 2021 |
| 2 |
Theoretical investigation of the interaction between the metal phthalocyanine [MPc](a) (M = Sc, Ti, and V; a =-1, 0, and+1) complexes and formaldehyde
Hassani N
Turkish Journal of Chemistry, 45(1), 119, 2021 |
| 3 |
Hunting ionic liquids with large electrochemical potential windows
Lian C, Liu HL, Li CZ, Wu JZ
AIChE Journal, 65(2), 804, 2019 |
| 4 |
Conformation dependence of tyrosine binding on the surface of graphene: Bent prefers over parallel orientation
Daggag D, Lazare J, Dinadayalane T
Applied Surface Science, 483, 178, 2019 |
| 5 |
Quantification of molecular orbitals based on projection operators: Methodological development and applications to basicity prediction of organic compounds in the gas phase
Braga LS, Moreira RA, Leal DHS, Ramalho TC
Chemical Physics Letters, 726, 87, 2019 |
| 6 |
Hirshfeld surface analysis, vibrational spectra, optical, DFT studies and biological activities of (C7H12N2)(2)[SnCl6]Cl-2 center dot 1.5H(2)O compound
Hajji R, Fersi MA, Hajji S, Hlel F, Ben Ahmed A
Chemical Physics Letters, 722, 160, 2019 |
| 7 |
Molecular wires formed from native and push-pull derivatives polypyrroles and beta-cyclodextrins: A HOMO-LUMO gap theoretical investigation
Santos ES, Reis VS, Guimaraes L, Nascimento CS
Chemical Physics Letters, 730, 141, 2019 |
| 8 |
Binding of histidine and proline with graphene: DFT study
Daggag D, Dorlus T, Dinadayalane T
Chemical Physics Letters, 730, 147, 2019 |
| 9 |
Semi-empirical methods in RedOx potential calculations of substituted aromatic compounds: Parameterizations, solvation models, approximation by frontier molecular orbital energies
Vakulin IV, Bugaets DV, Zilberg RA, Maistrenko VN
Electrochimica Acta, 294, 423, 2019 |
| 10 |
Molecular structure, DFT studies, Hirshfeld surface analysis, energy frameworks, and molecular docking studies of novel (E)-1-(4-chlorophenyl)-5-methyl-N '-((3-methyl-5-phenoxy-1-phenyl-1H-pyrazol-4-yl) methylene)-1H-1, 2, 3-triazole-4-carbohydrazide
Bhola YO, Socha BN, Pandya SB, Dubey RP, Patel MK
Molecular Crystals and Liquid Crystals, 692(1), 83, 2019 |
