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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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Article at WOS
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
98
1.
density functional calculations
2.
density functional theory
3.
time-dependent density functional theory (TD-DFT)
4.
ab initio calculations
5.
analytic calculations
6.
anharmonic calculations
7.
dwell-time calculations
8.
energy calculations
9.
force field calculations
10.
quantum chemical calculations
11.
sab initio calculations
12.
thermodynamic calculations
13.
bimodal high-density polyethylene (HDPE) PE100
14.
complex density
15.
composite winding density control
16.
current density
17.
density
18.
density currents
19.
density dependence
20.
density distributions
21.
density forecasts
22.
density of representation
23.
Density-driven overfows
24.
direct density ratio estimation
25.
directional power spectral density
26.
dislocation density
27.
doping density
28.
field density in tissue
29.
high-density apolipoprotein A
30.
hyper-branched linear low density PE
31.
linear heat density
32.
Linear low-density polyethylene
33.
liquid density
34.
low density areas
35.
low density polyethylene (LDPE)
36.
low-density lipoprotein
37.
low-density lipoprotein cholesterol
38.
low-density polyethylene
39.
low-density-polyethylene
40.
magnetic flux density
41.
material density
42.
medium density fibreboard (MDF) cracking
43.
oxidized low-density lipoproteins
44.
power spectral density
45.
probability density function
46.
projected device density of states (PDDOS)
47.
relative density
48.
wave density spectra
49.
vertical channel density (VD)
50.
vertical link density
51.
extra-functional verification
52.
FIM (functional independence measure)
53.
FIM + FAM (functional assessment measure)
54.
functional diversity
55.
functional approximation
56.
functional BIST
57.
functional capacity of cooperation
58.
functional capacity of integration
59.
functional complexes
60.
functional components
61.
functional connectivity
62.
functional data analysis
63.
functional derating
64.
functional de-rating
65.
functional diversity
66.
functional equivalence principle
67.
Functional Failure Rate (FFR)
68.
functional fault model
69.
functional food
70.
functional gene analysis
71.
functional groups
72.
functional institutional analysis
73.
functional ionic liquids
74.
functional iteration
75.
functional material
76.
functional materials
77.
functional models
78.
functional morphology
79.
functional polymer
80.
functional power plants
81.
functional power-plants
82.
functional prediction
83.
functional properties
84.
functional reactive programming
85.
functional requirements
86.
functional safety
87.
functional self-test
88.
functional smoothie
89.
Functional specialist in AI for public services
90.
functional state of the muscles -tiredness
91.
functional stress programs
92.
functional test generation
93.
functional verification
94.
high-level functional fault model
95.
hybrid functional
96.
non-robust and functional sensitization
97.
non-robust and functional sensitization of delay faults
98.
size of functional groups
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