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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 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. 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. high-density lipoprotein cholesterol
34. hyper-branched linear low density PE
35. linear heat density
36. Linear low-density polyethylene
37. liquid density
38. low density areas
39. low density polyethylene (LDPE)
40. low-density lipoprotein
41. low-density lipoprotein (LDL) cholesterol
42. low-density lipoprotein cholesterol
43. low-density polyethylene
44. low-density-polyethylene
45. magnetic flux density
46. material density
47. medium density fibreboard (MDF) cracking
48. modified low-density lipoproteins
49. oxidized low-density lipoproteins
50. power density
51. power spectral density
52. probability density function
53. projected device density of states (PDDOS)
54. relative density
55. species density
56. wave density spectra
57. vertical channel density (VD)
58. vertical link density
59. extra-functional verification
60. FIM (functional independence measure)
61. FIM + FAM (functional assessment measure)
62. functional diversity
63. functional approximation
64. functional biomaterials
65. functional BIST
66. functional capacity of cooperation
67. functional capacity of integration
68. functional complexes
69. functional components
70. functional connectivity
71. functional data analysis
72. functional derating
73. functional de-rating
74. functional dispersion
75. functional diversity
76. functional equivalence principle
77. Functional Failure Rate (FFR)
78. functional fault model
79. functional food
80. functional gene analysis
81. functional groups
82. functional institutional analysis
83. functional ionic liquids
84. functional iteration
85. functional material
86. functional materials
87. functional models
88. functional morphology
89. functional polymer
90. functional power plants
91. functional power-plants
92. functional prediction
93. functional profiling
94. functional properties
95. functional reactive programming
96. functional recovery
97. functional requirements
98. functional safety
99. functional self-test
100. functional smoothie
101. Functional specialist in AI for public services
102. functional state of the muscles -tiredness
103. functional stress programs
104. functional test generation
105. functional trait diversity
106. functional verification
107. functional-safety
108. high-level functional fault model
109. hybrid functional
110. mathematical structures in functional programming
111. non-robust and functional sensitization
112. non-robust and functional sensitization of delay faults
113. plant-functional types
114. size of functional groups

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