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

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