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

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