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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 lipoproteins
49. low-density polyethylene
50. low-density-polyethylene
51. magnetic flux density
52. material density
53. medium density fibreboard (MDF) cracking
54. modified low-density lipoproteins
55. occupancy density
56. oxidized low-density lipoproteins
57. power density
58. power spectral density
59. probability density function
60. projected device density of states (PDDOS)
61. pulse density modulation
62. relative density
63. species density
64. wave density spectra
65. vertical channel density (VD)
66. vertical link density
67. Very-low density lipoprotein triglycerides
68. cross-functional teams
69. extra-functional verification
70. FIM (functional independence measure)
71. FIM + FAM (functional assessment measure)
72. functional diversity
73. functional approximation
74. functional biomaterials
75. functional BIST
76. functional capacity of cooperation
77. functional capacity of integration
78. functional complexes
79. functional components
80. functional connectivity
81. functional data analysis
82. functional derating
83. functional de-rating
84. functional dispersion
85. functional diversity
86. functional equivalence principle
87. Functional Failure Rate (FFR)
88. functional fault model
89. functional food
90. functional food ingredients
91. functional gene analysis
92. functional groups
93. functional imaging
94. functional institutional analysis
95. functional ionic liquids
96. functional iteration
97. functional material
98. functional materials
99. functional models
100. functional morphology
101. functional polymer
102. functional power plants
103. functional power-plants
104. functional prediction
105. functional profiling
106. functional properties
107. functional reactive programming
108. functional recovery
109. functional requirements
110. functional safety
111. functional self-test
112. functional smoothie
113. Functional specialist in AI for public services
114. functional state of the muscles -tiredness
115. functional stress programs
116. functional test generation
117. functional trait diversity
118. functional verification
119. functional-safety
120. high-level functional fault model
121. hybrid functional
122. mathematical structures in functional programming
123. non-robust and functional sensitization
124. non-robust and functional sensitization of delay faults
125. plant-functional types
126. size of functional groups

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