Showing 1 - 20 results of 23 for search 'SOLID STATE PHYSICS', query time: 0.96s Refine Results
  1. 1
    Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate
    by Nurcan Akduran, Tuncay Karakurt, Tuncer Hökelek
    Published 2021-07-01
    “... in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap, and the molecular...”
    Get full text
    Article
  2. 2
    Crystal structure, Hirshfeld surface analysis and DFT studies of ethyl 2-{4-[(2-ethoxy-2-oxoethyl)(phenyl)carbamoyl]-2-oxo-1,2-dihydroquinolin-1-yl}acetate
    “... with the experimentally determined molecular structure in the solid state. The HOMO–LUMO molecular orbital behaviour...”
    Get full text
    Article
  3. 3
    Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3-bis[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane
    “... in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap....”
    Get full text
    Article
  4. 4
    Crystal structure, Hirshfeld surface analysis and DFT study of 6-bromo-3-(5-bromohexyl)-2-[4-(dimethylamino)phenyl]-3H-imidazo[4,5-b]pyridine
    “... structure in the solid state. The calculated HOMO–LUMO energy gap is 2.3591 eV....”
    Get full text
    Article
  5. 5
    Crystal structure, Hirshfeld surface analysis and interaction energy, DFT and antibacterial activity studies of (Z)-4-hexyl-2-(4-methylbenzylidene)-2H-benzo[b][1,4]thiazin-3(4H)-one
    “.../ 6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid...”
    Get full text
    Article
  6. 6
    Crystal structure, Hirshfeld surface analysis and DFT studies of 2-(2,3-dihydro-1H-perimidin-2-yl)phenol
    “...(d,p) level are compared with the experimentally determined molecular structure in the solid state...”
    Get full text
    Article
  7. 7
    Crystal structure, Hirshfeld surface analysis and interaction energy, DFT and antibacterial activity studies of ethyl 2-[(2Z)-2-(2-chlorobenzylidene)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetate
    “...) level are compared with the experimentally determined molecular structure in the solid state. The HOMO...”
    Get full text
    Article
  8. 8
    Crystal structure, Hirshfeld surface analysis and DFT study of (2Z)-2-(4-fluorobenzylidene)-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
    “... determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine...”
    Get full text
    Article
  9. 9
    Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of (S)-10-propargylpyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione
    “... molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap....”
    Get full text
    Article
  10. 10
    Crystal structure, Hirshfeld surface analysis and DFT studies of 6-bromo-3-(12-bromododecyl)-2-(4-nitrophenyl)-4H-imidazo[4,5-b]pyridine
    “...) level, is compared with the experimentally determined structure in the solid state. The HOMO–LUMO...”
    Get full text
    Article
  11. 11
    Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 2-(2,3-dihydro-1H-perimidin-2-yl)-6-methoxyphenol
    “... molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap....”
    Get full text
    Article
  12. 12
    Crystal structure, Hirshfeld surface analysis and DFT study of (2Z)-2-(2,4-dichlorobenzylidene)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
    “... are compared with the experimentally determined molecular structure in the solid state. The HOMO—LUMO behaviour...”
    Get full text
    Article
  13. 13
    Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of methyl 4-[3,6-bis(pyridin-2-yl)pyridazin-4-yl]benzoate
    “...) level are compared with the experimentally determined molecular structure in the solid state. The HOMO...”
    Get full text
    Article
  14. 14
    Crystal structure, Hirshfeld surface analysis and DFT studies of 1-benzyl-3-[(1-benzyl-1H-1,2,3-triazol-5-yl)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one monohydrate
    “... are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour...”
    Get full text
    Article
  15. 15
    Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 2-chloroethyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate
    “... structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap....”
    Get full text
    Article
  16. 16
    Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 4-[(prop-2-en-1-yloxy)methyl]-3,6-bis(pyridin-2-yl)pyridazine
    “... with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated...”
    Get full text
    Article
  17. 17
    Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1-methyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
    “...–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid...”
    Get full text
    Article
  18. 18
    Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1-(1,3-benzothiazol-2-yl)-3-(2-hydroxyethyl)imidazolidin-2-one
    “... with the experimentally determined molecular structure in the solid state....”
    Get full text
    Article
  19. 19
    Crystal structure, Hirshfeld surface analysis and DFT studies of 5-bromo-1-{2-[2-(2-chloroethoxy)ethoxy]ethyl}indoline-2,3-dione
    “... with the experimentally determined molecular structure in the solid state. The HOMO—LUMO behaviour was elucidated...”
    Get full text
    Article
  20. 20
    Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 5,5-diphenyl-1,3-bis(prop-2-yn-1-yl)imidazolidine-2,4-dione
    “... in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap....”
    Get full text
    Article
Search Tools: Get RSS Feed — Email this Search