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density functional calculations (keyword)

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journal article EST / journal article ENG

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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Number of records 3, displaying 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. 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-driven overfows
27. direct density ratio estimation
28. directional power spectral density
29. dislocation density
30. doping density
31. electron density measurement
32. field density in tissue
33. high-density apolipoprotein A
34. high-density lipoprotein cholesterol
35. hyper-branched linear low density PE
36. linear heat density
37. Linear low-density polyethylene
38. liquid density
39. low density areas
40. low density polyethylene (LDPE)
41. low-density lipoprotein
42. low-density lipoprotein (LDL) cholesterol
43. low-density lipoprotein cholesterol
44. low-density polyethylene
45. low-density-polyethylene
46. magnetic flux density
47. material density
48. medium density fibreboard (MDF) cracking
49. modified low-density lipoproteins
50. oxidized low-density lipoproteins
51. power density
52. power spectral density
53. probability density function
54. projected device density of states (PDDOS)
55. relative density
56. species density
57. wave density spectra
58. vertical channel density (VD)
59. vertical link density
60. Very-low density lipoprotein triglycerides
61. cross-functional teams
62. extra-functional verification
63. FIM (functional independence measure)
64. FIM + FAM (functional assessment measure)
65. functional diversity
66. functional approximation
67. functional biomaterials
68. functional BIST
69. functional capacity of cooperation
70. functional capacity of integration
71. functional complexes
72. functional components
73. functional connectivity
74. functional data analysis
75. functional derating
76. functional de-rating
77. functional dispersion
78. functional diversity
79. functional equivalence principle
80. Functional Failure Rate (FFR)
81. functional fault model
82. functional food
83. functional gene analysis
84. functional groups
85. functional institutional analysis
86. functional ionic liquids
87. functional iteration
88. functional material
89. functional materials
90. functional models
91. functional morphology
92. functional polymer
93. functional power plants
94. functional power-plants
95. functional prediction
96. functional profiling
97. functional properties
98. functional reactive programming
99. functional recovery
100. functional requirements
101. functional safety
102. functional self-test
103. functional smoothie
104. Functional specialist in AI for public services
105. functional state of the muscles -tiredness
106. functional stress programs
107. functional test generation
108. functional trait diversity
109. functional verification
110. functional-safety
111. high-level functional fault model
112. hybrid functional
113. mathematical structures in functional programming
114. non-robust and functional sensitization
115. non-robust and functional sensitization of delay faults
116. plant-functional types
117. size of functional groups

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