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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 functionals
Adamson, Jasper
;
Nazarski, Ryszard B.
;
Jarvet, Jüri
;
Pehk, Tõnis
;
Aav, Riina
ChemPhysChem
2018
/
p. 631-642 : ill
https://doi.org/10.1002/cphc.201701125
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journal article EST
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journal article ENG
2
journal article
Supramolecular chirogenesis in a sterically hindered Porphyrin : a critical theoretical analysis
Osadchuk, Irina
;
Luts, Hanna-Eliisa
;
Norvaiša, Karolis
;
Borovkov, Victor
;
Senge, Mathias O.
Chemistry : a European journal
2023
https://doi.org/10.1002/chem.202301408
journal article
Number of records 2, displaying
1 - 2
keyword
95
1.
density functional calculations
2.
density functional theory
3.
ab initio calculations
4.
analytic calculations
5.
dwell-time calculations
6.
energy calculations
7.
force field calculations
8.
quantum chemical calculations
9.
sab initio calculations
10.
thermodynamic calculations
11.
bimodal high-density polyethylene (HDPE) PE100
12.
composite winding density control
13.
current density
14.
density
15.
density currents
16.
density dependence
17.
density distributions
18.
density forecasts
19.
density of representation
20.
Density-driven overfows
21.
direct density ratio estimation
22.
directional power spectral density
23.
dislocation density
24.
doping density
25.
field density in tissue
26.
high-density apolipoprotein A
27.
hyper-branched linear low density PE
28.
linear heat density
29.
Linear low-density polyethylene
30.
liquid density
31.
low density areas
32.
low density polyethylene (LDPE)
33.
low-density lipoprotein
34.
low-density lipoprotein cholesterol
35.
low-density polyethylene
36.
low-density-polyethylene
37.
magnetic flux density
38.
material density
39.
medium density fibreboard (MDF) cracking
40.
oxidized low-density lipoproteins
41.
power spectral density
42.
probability density function
43.
projected device density of states (PDDOS)
44.
relative density
45.
wave density spectra
46.
vertical channel density (VD)
47.
vertical link density
48.
extra-functional verification
49.
FIM (functional independence measure)
50.
FIM + FAM (functional assessment measure)
51.
functional diversity
52.
functional approximation
53.
functional BIST
54.
functional capacity of cooperation
55.
functional capacity of integration
56.
functional complexes
57.
functional components
58.
functional connectivity
59.
functional data analysis
60.
functional derating
61.
functional de-rating
62.
functional diversity
63.
functional equivalence principle
64.
Functional Failure Rate (FFR)
65.
functional fault model
66.
functional food
67.
functional gene analysis
68.
functional groups
69.
functional institutional analysis
70.
functional ionic liquids
71.
functional iteration
72.
functional material
73.
functional materials
74.
functional models
75.
functional morphology
76.
functional polymer
77.
functional power plants
78.
functional power-plants
79.
functional prediction
80.
functional properties
81.
functional reactive programming
82.
functional requirements
83.
functional safety
84.
functional self-test
85.
functional smoothie
86.
Functional specialist in AI for public services
87.
functional state of the muscles -tiredness
88.
functional stress programs
89.
functional test generation
90.
functional verification
91.
high-level functional fault model
92.
hybrid functional
93.
non-robust and functional sensitization
94.
non-robust and functional sensitization of delay faults
95.
size of functional groups
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