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density functional calculations (keyword)

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journal article EST / journal article ENG

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 Journal metrics at Scopus Article at Scopus Journal metrics at WOS Article at WOS

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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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4

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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 4, displaying 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. Chemical calculations
9. dwell-time calculations
10. energy calculations
11. force field calculations
12. optimal calculations
13. quantum chemical calculations
14. sab initio calculations
15. thermodynamic calculations
16. A-density
17. bimodal high-density polyethylene (HDPE) PE100
18. complex density
19. composite winding density control
20. current density
21. density
22. density currents
23. density dependence
24. density distributions
25. density forecasts
26. Density measurement
27. density of representation
28. density of states
29. Density-driven overfows
30. direct density ratio estimation
31. directional power spectral density
32. dislocation density
33. doping density
34. electron density measurement
35. field density in tissue
36. high power density
37. high-density apolipoprotein A
38. high-density lipoprotein cholesterol
39. hyper-branched linear low density PE
40. Laser energy density
41. linear heat density
42. Linear low-density polyethylene
43. liquid density
44. low density areas
45. low density polyethylene (LDPE)
46. low-density lipoprotein
47. low-density lipoprotein (LDL) cholesterol
48. low-density lipoprotein cholesterol
49. low-density lipoproteins
50. low-density polyethylene
51. low-density-polyethylene
52. magnetic flux density
53. material density
54. medium density fibreboard (MDF) cracking
55. modified low-density lipoproteins
56. occupancy density
57. oxidized low-density lipoproteins
58. power density
59. power spectral density
60. probability density function
61. projected device density of states (PDDOS)
62. pulse density modulation
63. relative density
64. species density
65. wave density spectra
66. vertical channel density (VD)
67. vertical link density
68. Very-low density lipoprotein triglycerides
69. cross-functional teams
70. extra-functional verification
71. FIM (functional independence measure)
72. FIM + FAM (functional assessment measure)
73. functional diversity
74. functional approximation
75. functional biomaterials
76. functional BIST
77. functional capacity of cooperation
78. functional capacity of integration
79. functional complexes
80. functional components
81. functional connectivity
82. functional data analysis
83. functional derating
84. functional de-rating
85. functional dispersion
86. functional diversity
87. functional equivalence principle
88. Functional Failure Rate (FFR)
89. functional fault model
90. functional food
91. functional food ingredients
92. functional gene analysis
93. functional groups
94. functional imaging
95. functional institutional analysis
96. functional ionic liquids
97. functional iteration
98. functional material
99. functional materials
100. functional models
101. functional morphology
102. functional polymer
103. functional power plants
104. functional power-plants
105. functional prediction
106. functional profiling
107. functional programming
108. functional properties
109. functional reactive programming
110. functional recovery
111. functional requirements
112. functional safety
113. functional self-test
114. functional smoothie
115. Functional specialist in AI for public services
116. functional state of the muscles -tiredness
117. functional stress programs
118. functional test generation
119. functional trait diversity
120. functional verification
121. functional-safety
122. high-level functional fault model
123. hybrid functional
124. mathematical structures in functional programming
125. non-robust and functional sensitization
126. non-robust and functional sensitization of delay faults
127. plant-functional types
128. size of functional groups

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