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density functional calculations (keyword)

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journal article EST / journal article ENG

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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Number of records 2, displaying 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 spectral density
48. probability density function
49. projected device density of states (PDDOS)
50. relative density
51. wave density spectra
52. vertical channel density (VD)
53. vertical link density
54. extra-functional verification
55. FIM (functional independence measure)
56. FIM + FAM (functional assessment measure)
57. functional diversity
58. functional approximation
59. functional biomaterials
60. functional BIST
61. functional capacity of cooperation
62. functional capacity of integration
63. functional complexes
64. functional components
65. functional connectivity
66. functional data analysis
67. functional derating
68. functional de-rating
69. functional diversity
70. functional equivalence principle
71. Functional Failure Rate (FFR)
72. functional fault model
73. functional food
74. functional gene analysis
75. functional groups
76. functional institutional analysis
77. functional ionic liquids
78. functional iteration
79. functional material
80. functional materials
81. functional models
82. functional morphology
83. functional polymer
84. functional power plants
85. functional power-plants
86. functional prediction
87. functional properties
88. functional reactive programming
89. functional requirements
90. functional safety
91. functional self-test
92. functional smoothie
93. Functional specialist in AI for public services
94. functional state of the muscles -tiredness
95. functional stress programs
96. functional test generation
97. functional verification
98. functional-safety
99. high-level functional fault model
100. hybrid functional
101. non-robust and functional sensitization
102. non-robust and functional sensitization of delay faults
103. size of functional groups

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