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density functional calculations (keyword)
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1
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
Journal metrics at Scopus
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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
97
1.
density functional calculations
2.
density functional theory
3.
ab initio calculations
4.
analytic calculations
5.
anharmonic calculations
6.
dwell-time calculations
7.
energy calculations
8.
force field calculations
9.
quantum chemical calculations
10.
sab initio calculations
11.
thermodynamic calculations
12.
bimodal high-density polyethylene (HDPE) PE100
13.
complex density
14.
composite winding density control
15.
current density
16.
density
17.
density currents
18.
density dependence
19.
density distributions
20.
density forecasts
21.
density of representation
22.
Density-driven overfows
23.
direct density ratio estimation
24.
directional power spectral density
25.
dislocation density
26.
doping density
27.
field density in tissue
28.
high-density apolipoprotein A
29.
hyper-branched linear low density PE
30.
linear heat density
31.
Linear low-density polyethylene
32.
liquid density
33.
low density areas
34.
low density polyethylene (LDPE)
35.
low-density lipoprotein
36.
low-density lipoprotein cholesterol
37.
low-density polyethylene
38.
low-density-polyethylene
39.
magnetic flux density
40.
material density
41.
medium density fibreboard (MDF) cracking
42.
oxidized low-density lipoproteins
43.
power spectral density
44.
probability density function
45.
projected device density of states (PDDOS)
46.
relative density
47.
wave density spectra
48.
vertical channel density (VD)
49.
vertical link density
50.
extra-functional verification
51.
FIM (functional independence measure)
52.
FIM + FAM (functional assessment measure)
53.
functional diversity
54.
functional approximation
55.
functional BIST
56.
functional capacity of cooperation
57.
functional capacity of integration
58.
functional complexes
59.
functional components
60.
functional connectivity
61.
functional data analysis
62.
functional derating
63.
functional de-rating
64.
functional diversity
65.
functional equivalence principle
66.
Functional Failure Rate (FFR)
67.
functional fault model
68.
functional food
69.
functional gene analysis
70.
functional groups
71.
functional institutional analysis
72.
functional ionic liquids
73.
functional iteration
74.
functional material
75.
functional materials
76.
functional models
77.
functional morphology
78.
functional polymer
79.
functional power plants
80.
functional power-plants
81.
functional prediction
82.
functional properties
83.
functional reactive programming
84.
functional requirements
85.
functional safety
86.
functional self-test
87.
functional smoothie
88.
Functional specialist in AI for public services
89.
functional state of the muscles -tiredness
90.
functional stress programs
91.
functional test generation
92.
functional verification
93.
high-level functional fault model
94.
hybrid functional
95.
non-robust and functional sensitization
96.
non-robust and functional sensitization of delay faults
97.
size of functional groups
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