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density functional calculations (võtmesõna)

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Kirjeid leitud 2
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Shortfall of B3LYP in reproducing NMR JCH couplings in some isomeric epoxy structures with strong stereoelectronic effects : a benchmark study on DFT functionalsAdamson, Jasper; Nazarski, Ryszard B.; Jarvet, Jüri; Pehk, Tõnis; Aav, RiinaChemPhysChem2018 / p. 631-642 : ill https://doi.org/10.1002/cphc.201701125 Journal metrics at Scopus Article at Scopus Journal metrics at WOS Article at WOS

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Supramolecular chirogenesis in a sterically hindered Porphyrin : a critical theoretical analysisOsadchuk, Irina; Luts, Hanna-Eliisa; Norvaiša, Karolis; Borovkov, Victor; Senge, Mathias O.Chemistry : a European journal2023 https://doi.org/10.1002/chem.202301408

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Kirjeid leitud 2, kuvan 1 - 2

1. density functional calculations
2. density functional theory
3. density functional theory (DFT)
4. time-dependent density functional theory (TD-DFT)
5. ab initio calculations
6. analytic calculations
7. anharmonic calculations
8. dwell-time calculations
9. energy calculations
10. force field calculations
11. quantum chemical calculations
12. sab initio calculations
13. thermodynamic calculations
14. bimodal high-density polyethylene (HDPE) PE100
15. complex density
16. composite winding density control
17. current density
18. density
19. density currents
20. density dependence
21. density distributions
22. density forecasts
23. density of representation
24. Density-driven overfows
25. direct density ratio estimation
26. directional power spectral density
27. dislocation density
28. doping density
29. electron density measurement
30. field density in tissue
31. high-density apolipoprotein A
32. hyper-branched linear low density PE
33. linear heat density
34. Linear low-density polyethylene
35. liquid density
36. low density areas
37. low density polyethylene (LDPE)
38. low-density lipoprotein
39. low-density lipoprotein (LDL) cholesterol
40. low-density lipoprotein cholesterol
41. low-density polyethylene
42. low-density-polyethylene
43. magnetic flux density
44. material density
45. medium density fibreboard (MDF) cracking
46. oxidized low-density lipoproteins
47. power density
48. power spectral density
49. probability density function
50. projected device density of states (PDDOS)
51. relative density
52. wave density spectra
53. vertical channel density (VD)
54. vertical link density
55. extra-functional verification
56. FIM (functional independence measure)
57. FIM + FAM (functional assessment measure)
58. functional diversity
59. functional approximation
60. functional biomaterials
61. functional BIST
62. functional capacity of cooperation
63. functional capacity of integration
64. functional complexes
65. functional components
66. functional connectivity
67. functional data analysis
68. functional derating
69. functional de-rating
70. functional diversity
71. functional equivalence principle
72. Functional Failure Rate (FFR)
73. functional fault model
74. functional food
75. functional gene analysis
76. functional groups
77. functional institutional analysis
78. functional ionic liquids
79. functional iteration
80. functional material
81. functional materials
82. functional models
83. functional morphology
84. functional polymer
85. functional power plants
86. functional power-plants
87. functional prediction
88. functional properties
89. functional reactive programming
90. functional requirements
91. functional safety
92. functional self-test
93. functional smoothie
94. Functional specialist in AI for public services
95. functional state of the muscles -tiredness
96. functional stress programs
97. functional test generation
98. functional verification
99. functional-safety
100. high-level functional fault model
101. hybrid functional
102. non-robust and functional sensitization
103. non-robust and functional sensitization of delay faults
104. size of functional groups

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