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density functional calculations (võtmesõna)

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Kirjeid leitud 3
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Interaction between the cesium cation and cesium carboxylates : an extended Cs+ basicity scaleMayeux, Charly; Tammiku-Taul, Jaana; Massi, Lionel; Gal, Jean-François; Burk, PeeterChemPlusChem2013 / p. 1195 - 1204 https://doi.org/10.1002/cplu.201300181 Journal metrics at Scopus Article at Scopus Journal metrics at WOS Article at WOS

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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 / art. e202301408 https://doi.org/10.1002/chem.202301408

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Kirjeid leitud 3, kuvan 1 - 3

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

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