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

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