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density functional theory (keyword)
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1
journal article
Calculated tautomeric equilibria and X-ray structures of 2-substituted N-methoxy-9-methyl-9H-purin-6-amines
Gundersen, Lise-Lotte
;
Görbitz, Carl Henrik
;
Neier, Liina
;
Roggen, Heidi
;
Tamm, Toomas
Theoretical chemistry accounts
2011
/
p. 349-359
journal article
2
journal article
Investigation of the solar cell materials Cu(In,Ga)Se2 and Cu2ZnSnS4 with muon spin spectroscopy and density-functional calculations
Vilao, Rui C.
;
Marinopoulos, Apostolos G.
;
dos Santos, Diego Garcia
;
Alberto, Helena Vieira
;
Gil, Joao Campos
;
Mengyan, Patrick W.
;
Kauk-Kuusik, Marit
;
Lord, James
;
Weidinger, Alois
Journal of applied physics
2024
/
art. 055704
https://doi.org/10.1063/5.0205837
journal article
3
journal article
Isomers and conformers of complexes of Ti(OiPr)4 with cuclopentane-1,2-dione : NMR study and DFT calculations
Osadchuk, Irina
;
Pehk, Tõnis
;
Paju, Anne
;
Lopp, Margus
;
Öeren, Mario
;
Tamm, Toomas
International journal of quantum chemistry
2014
/
p. 1012-1018 : ill
journal article
Number of records 3, displaying
1 - 3
keyword
253
1.
density functional theory
2.
density functional theory (DFT)
3.
time-dependent density functional theory (TD-DFT)
4.
density functional calculations
5.
bimodal high-density polyethylene (HDPE) PE100
6.
complex density
7.
composite winding density control
8.
current density
9.
density
10.
density currents
11.
density dependence
12.
density distributions
13.
density forecasts
14.
density of representation
15.
Density-driven overfows
16.
direct density ratio estimation
17.
directional power spectral density
18.
dislocation density
19.
doping density
20.
electron density measurement
21.
field density in tissue
22.
high-density apolipoprotein A
23.
hyper-branched linear low density PE
24.
linear heat density
25.
Linear low-density polyethylene
26.
liquid density
27.
low density areas
28.
low density polyethylene (LDPE)
29.
low-density lipoprotein
30.
low-density lipoprotein (LDL) cholesterol
31.
low-density lipoprotein cholesterol
32.
low-density polyethylene
33.
low-density-polyethylene
34.
magnetic flux density
35.
material density
36.
medium density fibreboard (MDF) cracking
37.
oxidized low-density lipoproteins
38.
power density
39.
power spectral density
40.
probability density function
41.
projected device density of states (PDDOS)
42.
relative density
43.
species density
44.
wave density spectra
45.
vertical channel density (VD)
46.
vertical link density
47.
extra-functional verification
48.
FIM (functional independence measure)
49.
FIM + FAM (functional assessment measure)
50.
functional diversity
51.
functional approximation
52.
functional biomaterials
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 dispersion
63.
functional diversity
64.
functional equivalence principle
65.
Functional Failure Rate (FFR)
66.
functional fault model
67.
functional food
68.
functional gene analysis
69.
functional groups
70.
functional institutional analysis
71.
functional ionic liquids
72.
functional iteration
73.
functional material
74.
functional materials
75.
functional models
76.
functional morphology
77.
functional polymer
78.
functional power plants
79.
functional power-plants
80.
functional prediction
81.
functional profiling
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 trait diversity
93.
functional verification
94.
functional-safety
95.
high-level functional fault model
96.
hybrid functional
97.
non-robust and functional sensitization
98.
non-robust and functional sensitization of delay faults
99.
plant-functional types
100.
size of functional groups
101.
a coherent theory of proofs
102.
activity theory
103.
adaptive structuration theory (AST)
104.
algebraic number theory
105.
algebraic theory
106.
algorithm design and theory
107.
beam theory
108.
behavioral reasoning theory
109.
bicategory theory
110.
catastrophe theory
111.
category theory
112.
chaos theory
113.
coding theory
114.
cognitive theory
115.
commitment theory
116.
communication channels (information theory)
117.
complexity leadership theory
118.
complexity theory
119.
computation theory
120.
computer softwaregraph theory
121.
conservation of resources theory
122.
Consumer Culture Theory
123.
control theory
124.
Cooper-Helmstetter cell cycle theory
125.
cosmology: theory
126.
critical theory of technology
127.
cultural theory of international relations
128.
dark matter theory
129.
decision theory
130.
Dempster-Shafer theory
131.
Demster-Shafer Theory
132.
dependent type theory
133.
design theory
134.
development theory
135.
Digital Government Theory: Development and Application
136.
dispersive theory
137.
domain theory
138.
ecological systems theory
139.
economic theory
140.
end of theory
141.
energetic impact theory
142.
enriched category theory
143.
evolutionary theory of policy capacity
144.
Flow theory
145.
formal category theory
146.
formal language theory
147.
fully nonlinear potential theory
148.
game theory
149.
general systems theory
150.
general theory of information transfer
151.
general vibration theory
152.
graph theory
153.
gravitational waves / theory
154.
grounded theory
155.
group theory
156.
group threat theory
157.
higher-order beam theory
158.
History and Theory
159.
homotopy theory
160.
homotopy type theory
161.
housemoney effect prospect theory
162.
iceberg theory of culture
163.
image theory
164.
information theory
165.
innovation theory
166.
institutional theory
167.
intellectual capital theory
168.
interdependence theory
169.
inverse problem theory/applications
170.
inverse problems theory/applications
171.
job search theory
172.
Lawvere theory
173.
layer-wise displacement theory
174.
linear systems theory
175.
maritime investment theory
176.
mechanism design theory
177.
middle-range theory
178.
modern portfolio theory
179.
network theory
180.
nonlinear shallow water theory
181.
nonlinear shallow-water theory
182.
nonlinear strip theory
183.
nonlinear theory
184.
normal torsion theory
185.
number theory
186.
organization theory
187.
organizational theory
188.
peer‐to‐peer theory
189.
perceived customer value theory
190.
phase field theory
191.
picture theory
192.
protection motivation theory
193.
proto-theory of design
194.
punctuated equilibrium theory
195.
rational choice theory
196.
real options theory
197.
realization theory
198.
reduction theory
199.
refined zigzag theory
200.
regulatory focus theory
201.
sampling theory
202.
scapegoat theory
203.
search and matching theory
204.
self-determination theory
205.
self-determination theory of work motivation
206.
set theory
207.
shallow water theory
208.
shallow‐water theory
209.
sign theory
210.
signalling theory
211.
social identity theory
212.
social practice theory
213.
social presence theory
214.
social representation theory
215.
social system theory
216.
social systems theory
217.
sociological curriculum theory
218.
S-O-R theory
219.
speech-act theory
220.
stakeholder theory
221.
Stakeholder-oriented decision theory
222.
State Theory
223.
stimulus-organism-response theory
224.
stochastic learning theory
225.
strategic narrative theory
226.
strategic narrative theory
227.
Straussian theory model
228.
structuration theory
229.
Sustainable Business Models Interdependence Theory’s Principle Of Interaction
230.
switching theory
231.
synchronous reference frame theory
232.
system theory
233.
systems theory
234.
the RAT theory
235.
theory
236.
theory and practice of meta-modelling with application in healthcare
237.
theory of accounting
238.
Theory of computation
239.
Theory Of Constraints (TOC)
240.
theory of economic development
241.
theory of inventive problem solving (TRIZ)
242.
theory of natural disaster
243.
Theory of paradox
244.
theory of planned behavior
245.
theory of planned behaviour
246.
theory of signs
247.
theory of value
248.
ticked cubical type theory
249.
type theory
250.
unified theory of acceptance and use of technology
251.
value theory
252.
virtual disc theory
253.
2D+T theory
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