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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. species density
53. wave density spectra
54. vertical channel density (VD)
55. vertical link density
56. extra-functional verification
57. FIM (functional independence measure)
58. FIM + FAM (functional assessment measure)
59. functional diversity
60. functional approximation
61. functional biomaterials
62. functional BIST
63. functional capacity of cooperation
64. functional capacity of integration
65. functional complexes
66. functional components
67. functional connectivity
68. functional data analysis
69. functional derating
70. functional de-rating
71. functional diversity
72. functional equivalence principle
73. Functional Failure Rate (FFR)
74. functional fault model
75. functional food
76. functional gene analysis
77. functional groups
78. functional institutional analysis
79. functional ionic liquids
80. functional iteration
81. functional material
82. functional materials
83. functional models
84. functional morphology
85. functional polymer
86. functional power plants
87. functional power-plants
88. functional prediction
89. functional profiling
90. functional properties
91. functional reactive programming
92. functional requirements
93. functional safety
94. functional self-test
95. functional smoothie
96. Functional specialist in AI for public services
97. functional state of the muscles -tiredness
98. functional stress programs
99. functional test generation
100. functional trait diversity
101. functional verification
102. functional-safety
103. high-level functional fault model
104. hybrid functional
105. non-robust and functional sensitization
106. non-robust and functional sensitization of delay faults
107. size of functional groups

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