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density functional calculations (võtmesõna)

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Kirjeid leitud 4
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A DFT study of an organocatalytic enantioselective Mannich reaction under the sway of noncovalent interactionsMetsala, Andrus; Kriis, Kadri; Kanger, TõnisJournal of computational chemistry2025 / art. e70159 https://doi.org/10.1002/jcc.70159

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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 4, kuvan 1 - 4

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

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