ライフサイエンスコーパス: density functional theory

1 een studied computationally with omegaB97X-D density functional theory.

2 Ghosez et al. were explored with omegaB97X-D density functional theory.

3 ient, a fundamental parameter at the core of Density Functional Theory.

4 nalizations of ketones are investigated with density functional theory.

5 opy, and infrared spectroscopy, bolstered by density functional theory.

6 rationalized with the help of time-dependent density functional theory.

7 These reactions have been examined with density functional theory.

8 on barriers to gearing were calculated using density functional theory.

9 or trialkylsulfonium salts is explored with density functional theory.

10 scopy, and theoretical computations based on density-functional theory.

11 By computing, with density functional theory, (1) H and (13) C NMR chemical

12 itrogen atoms were obtained using conceptual density functional theory analysis.

13 decay from beta-LUMO to beta-SOMO, based on density functional theory and configuration interaction

14 On the computational side, density functional theory and noncovalent interaction an

15 e employ both range-separated time-dependent density functional theory and the recently developed dom

16 ing spectroscopy as well as first-principles density-functional theory and tight-binding calculations

17 buffer using a combination of computational (density functional theory) and experimental (optical sec

18 electronic structure calculations employing density-functional theory, and microkinetic modeling wer

19 F method at the common B3LYP/6-31G* level of density functional theory are in excellent agreement wit

20 simulations based on either force fields or density functional theory are used to determine how mole

21 We have employed density functional theory (B3LYP-D3) computations to inv

22 We here employ density functional theory-based (DFT-b) tight binding an

23 Here we use density functional theory-based molecular dynamics simul

24 For example, much of the existing density-functional-theory-based first-principles framewo

25 Here we show that a simple and efficient density-functional-theory-based methodology, informed by

26 Broken-symmetry density functional theory (BS-DFT) calculations and Heis

27 The separation mechanism, as unveiled by the density functional theory calculation, is due to a stron

28 cidated by molecular dynamics simulation and density functional theory calculation, showing a unique

29 These findings were corroborated by density functional theory calculations (which reproduced

30 absorption, and transport measurements, and density functional theory calculations allow us to track

31 Based on density functional theory calculations and experiments o

32 ycle and 1,4-diiodobutadiyne is predicted by density functional theory calculations and has been demo

33 These results were consistent with density functional theory calculations and kinetic Monte

34 Density functional theory calculations and preliminary m

35 MOF) hybrid materials was investigated using density functional theory calculations and solid-state N

36 Density functional theory calculations and symmetry anal

37 A mechanical model based on density functional theory calculations and X-ray diffrac

38 Density functional theory calculations and X-ray linear

39 Density functional theory calculations are performed and

40 Density functional theory calculations are performed to

41 Density functional theory calculations are used to delin

42 Density functional theory calculations demonstrate the s

43 Time-dependent density functional theory calculations demonstrated long

44 Density functional theory calculations estimated that th

45 se compounds, design principles supported by density functional theory calculations for engineering a

46 y (water contact angles) are consistent with density functional theory calculations for these FeS(x)

47 Density functional theory calculations have been perform

48 Density functional theory calculations herein reveal tha

49 Density functional theory calculations identify the thio

50 ibe Cu-Al electrocatalysts, identified using density functional theory calculations in combination wi

51 Density functional theory calculations indicate that Ag

52 Density functional theory calculations indicate that com

53 Density functional theory calculations indicate that P p

54 ctures obtained from van der Waals-corrected density functional theory calculations indicate that the

55 Our time-dependent density functional theory calculations indicate that the

56 Density functional theory calculations indicates that NF

57 sed on kinetic Wulff construction theory and density functional theory calculations is developed and

58 icroscopic origin is further corroborated by density functional theory calculations of dipole-allowed

59 uring gentle protein denaturation and simple density functional theory calculations of flavin dimers.

60 spectroscopy and simulated in time-dependent density functional theory calculations of magnetic field

61 Density functional theory calculations of ORR and OER on

62 The present study thus validates the density functional theory calculations of stable crystal

63 Static density functional theory calculations of the benzene-to

64 Results of density functional theory calculations on rearrangements

65 Density functional theory calculations predict a large f

66 Density functional theory calculations predict that this

67 Density functional theory calculations provide insights

68 Density functional theory calculations provided a ration

69 First-principles density functional theory calculations reveal a decrease

70 Experimental results and density functional theory calculations reveal the crucia

71 tion of quantitative analysis by the STM and density functional theory calculations revealed that the

72 iled mechanistic analysis based on ab initio density functional theory calculations reveals a stepwis

73 Density functional theory calculations shed insight into

74 Density functional theory calculations show that CO bind

75 Density functional theory calculations show that differe

76 Density functional theory calculations showed that (*)OH

77 A combination of NMR, X-ray diffraction, and density functional theory calculations shows that electr

78 Experimental analysis and density functional theory calculations suggest Pv can we

79 Density functional theory calculations suggest that the

80 Density functional theory calculations suggest that the

81 sorption fine structure characterization and density functional theory calculations suggest that the

82 Experiments and density functional theory calculations support a mechani

83 m in/ex-situ characterization techniques and density functional theory calculations support the signi

84 Density functional theory calculations support the trend

85 Both previous experiments and our density functional theory calculations support up to 0.4

86 Considering Li(2)MnO(3), we show through density functional theory calculations that a high energ

87 This is supported by density functional theory calculations that predict a st

88 We also present density functional theory calculations to illustrate tha

89 Herein, we use density functional theory calculations to study an inexp

90 Nuclear magnetic resonance studies and density functional theory calculations were carried out

91 Density functional theory calculations were performed to

92 Density functional theory calculations were used to comp

93 ion product analysis, X-ray crystallography, density functional theory calculations, and molecular dy

94 )-1-cyano-1,3-butadiene (1) were analyzed by density functional theory calculations, and the observed

95 Density functional theory calculations, combined with se

96 nding at the curved surfaces as confirmed by density functional theory calculations, demonstrating th

97 In combination with density functional theory calculations, first insights i

98 gle-resolved photoemission spectroscopy with density functional theory calculations, it is ascertaine

99 he polar symmetry, as well explained via our density functional theory calculations, pointing to a ne

100 e-chain functionalities was demonstrated via density functional theory calculations, revealing stabil

101 Revealed by density functional theory calculations, the selenium vac

102 combining helium spin-echo spectroscopy and density functional theory calculations, we are able to o

103 Combining these experimental results with density functional theory calculations, we describe the

104 re scanning tunneling microscopy, as well as density functional theory calculations, we found that th

105 oscopy/electron-energy loss spectroscopy and density functional theory calculations, we report that t

106 -art characterization, catalyst testing, and density functional theory calculations, we show that Ga

107 of atomic force microscopy measurements and density functional theory calculations, we show that the

108 n states on the potential energy surface and density functional theory calculations, we studied five

109 ystematic experimental approach, paired with density functional theory calculations, we were able to

110 y/spectroscopy, atomic force microscopy, and density functional theory calculations.

111 nuclear magnetic resonance spectroscopy, and density functional theory calculations.

112 g between ADD and AA, which was confirmed by Density Functional Theory calculations.

113 e (19)F NMR spectroscopy in conjunction with density functional theory calculations.

114 based on junction capacitances, confirmed by density functional theory calculations.

115 infrared (FTIR) spectroscopy and modeled by density functional theory calculations.

116 , and the conclusions have been supported by density functional theory calculations.

117 The experimental results are supported by density functional theory calculations.

118 hotoelectron spectroscopy, and complementary density functional theory calculations.

119 ation of benzaldehyde was investigated using density functional theory calculations.

120 scence was investigated using time-dependent density functional theory calculations.

121 hydropyran synthesis have been studied using density functional theory calculations.

122 iable-temperature (1)H NMR spectroscopy, and density functional theory calculations.

123 energy and obtain it using first-principles density functional theory calculations.

124 vacuum, and first-principles modeling using density functional theory calculations.

125 opy, cyclic and square wave voltammetry, and density functional theory calculations.

126 and heterochiral products were validated by density functional theory calculations.

127 y solid-state nuclear magnetic resonance and density functional theory calculations.

128 Density-functional theory calculations further suggested

129 Density-functional theory calculations suggest that the

130 construct a corresponding model that enables density-functional-theory calculations of the properties

131 ngly supported by optical spectroscopies and density-functional-theory calculations.

132 ng issue-arising prominently from conceptual density functional theory (CDFT)-of the relative importa

133 py, the method of continuous variations, and density functional theory computations show that sodium

134 ](3-) tetrahedral units, identified by using density functional theory coupled with an evolutionary s

135 Fourier transform infrared spectroscopy, and density functional theory (DFT) analyses reveal that the

136 First-principles density functional theory (DFT) analysis of the phonon s

137 In all cases, density functional theory (DFT) and higher-level methods

138 Density functional theory (DFT) and model calculations r

139 , lignin, and wood cell walls, studied using density functional theory (DFT) and molecular dynamics (

140 Density functional theory (DFT) and natural bond orbital

141 Spin-polarized periodic density functional theory (DFT) and nonperiodic DFT calc

142 omputational studies of these reactions with density functional theory (DFT) and show that they invol

143 A density functional theory (DFT) approach was utilized an

144 es is investigated through a grand canonical density functional theory (DFT) approach.

145 diffraction, inelastic neutron spectroscopy, density functional theory (DFT) calculation, and tempera

146 anone's analogues are performed by employing density functional theory (DFT) calculations (B3LYP-D3(S

147 he known material [Formula: see text], using density functional theory (DFT) calculations and machine

148 via advanced characterization techniques and density functional theory (DFT) calculations are summari

149 Density functional theory (DFT) calculations are used to

150 We perform automated density functional theory (DFT) calculations at the M06-

151 c resonance (EPR), UV-vis, fluorescence, and density functional theory (DFT) calculations have been u

152 Density functional theory (DFT) calculations indicate an

153 (1)H NMR study of the reaction and density functional theory (DFT) calculations indicate th

154 Density functional theory (DFT) calculations indicate th

155 Density functional theory (DFT) calculations of the elec

156 Density functional theory (DFT) calculations of the sele

157 Density functional theory (DFT) calculations predict tha

158 ecular orbital (SOMO), which we propose from density functional theory (DFT) calculations predisposes

159 Density functional theory (DFT) calculations provide ins

160 A mechanistic investigation based on density functional theory (DFT) calculations provided de

161 Density functional theory (DFT) calculations reveal that

162 Density functional theory (DFT) calculations reveal that

163 ization using synchrotron spectroscopies and density functional theory (DFT) calculations reveal the

164 Its solid-state structure and density functional theory (DFT) calculations revealed th

165 Density functional theory (DFT) calculations show that a

166 of Ni, remains highly puzzling, as previous density functional theory (DFT) calculations showed that

167 Density functional theory (DFT) calculations showed that

168 Furthermore, density functional theory (DFT) calculations suggest PL

169 Density functional theory (DFT) calculations suggest sim

170 NMR titration experiments and density functional theory (DFT) calculations support the

171 In the present study, we first use density functional theory (DFT) calculations to clarify

172 scattering and absorption spectroscopy, and density functional theory (DFT) calculations to elucidat

173 In this work, we use density functional theory (DFT) calculations to examine

174 detailed spectroscopy characterizations and density functional theory (DFT) calculations to reveal t

175 henylphosphinoamidate were carried out using density functional theory (DFT) calculations using the B

176 ion, a series of mechanistic experiments and density functional theory (DFT) calculations were conduc

177 f Gd(3)N@I(h)-C(80) tris- and tetra-adducts, density functional theory (DFT) calculations were perfor

178 Density functional theory (DFT) calculations were perfor

179 Density functional theory (DFT) calculations were perfor

180 Density functional theory (DFT) calculations were perfor

181 Density functional theory (DFT) calculations were used t

182 stigated using electrochemical measurements, density functional theory (DFT) calculations, and synchr

183 Supported by density functional theory (DFT) calculations, redox disp

184 roscopy (XAS), variable temperature NMR, and density functional theory (DFT) calculations, support as

185 Combined with density functional theory (DFT) calculations, the result

186 Using ab initio density functional theory (DFT) calculations, we conclud

187 Based on NMR investigations and density functional theory (DFT) calculations, we could v

188 With the aid of density functional theory (DFT) calculations, we determi

189 ults were rationalized and compared with the density functional theory (DFT) calculations.

190 These energetics were readily reproduced by density functional theory (DFT) calculations.

191 s was investigated and fully rationalized by density functional theory (DFT) calculations.

192 first-order kinetics and were modeled using density functional theory (DFT) calculations.

193 techniques, X-ray diffraction analysis, and density functional theory (DFT) calculations.

194 attempts to rationalize such deviations with Density Functional Theory (DFT) calculations.

195 and verified by phase-field simulations and density functional theory (DFT) calculations.

196 was investigated both "in the flask" and by density functional theory (DFT) calculations.

197 d selectivity, the effect of inhibitors, and density functional theory (DFT) calculations.

198 as shown by solvatochromic measurements and density functional theory (DFT) calculations.

199 ion rod (CTR) X-ray diffraction coupled with density functional theory (DFT) calculations.

200 experiments, H(2)O cofeed measurements, and density functional theory (DFT) calculations.

201 Here we demonstrate a method by which density functional theory (DFT) can be used to quantify

202 A density functional theory (DFT) computational analysis,

203 ary structural, magnetic, spectroscopic, and density functional theory (DFT) computational studies re

204 Density functional theory (DFT) computations were exploi

205 anning transmission electron microscopy, and density functional theory (DFT) identify two structural

206 Kohn-Sham density functional theory (DFT) is a standard tool in mo

207 Density functional theory (DFT) is the standard formalis

208 Here, density functional theory (DFT) is used to investigate t

209 OO with methane has been performed using the density functional theory (DFT) method and high-level ca

210 pled with operando infrared spectroscopy and density functional theory (DFT) modeling, targeting meth

211 Density functional theory (DFT) showed water has minor e

212 ques, post structural characterizations, and density functional theory (DFT) simulations reveal that

213 Density functional theory (DFT) simulations unveil the c

214 idant studies on clovamide alone by RRDE and density functional theory (DFT) studies led to the concl

215 Density functional theory (DFT) studies support the expe

216 rption spectroscopy, cyclic voltammetry, and density functional theory (DFT) studies.

217 A density functional theory (DFT) study of the mechanistic

218 py (AFM) with CO-terminated tips assisted by density functional theory (DFT) the structure and local

219 ted the Mg-doped GaN transport properties by density functional theory (DFT) to compare with the expe

220 Where possible, we have employed density functional theory (DFT) to develop a more comple

221 A predictive model was developed using density functional theory (DFT) to potentially predict t

222 noncontact atomic force microscopy (AFM) and density functional theory (DFT) to resolve [Formula: see

223 ation of spectroscopy, electrochemistry, and density functional theory (DFT) to uncover intrinsic pro

224 with functional monomers was optimized with density functional theory (DFT), and aripiprazole intera

225 was reproduced by means of simulations using density functional theory (DFT), enabling the assignment

226 se computational quantum techniques, such as density functional theory (DFT), for modeling and predic

227 In addition, by employing density functional theory (DFT), insights into the vario

228 In this work, we combined density functional theory (DFT), machine learning, and m

229 Particularly informative are a density functional theory (DFT)-based chemical shift ten

230 We demonstrate that common density functional theory (DFT)-based local reactivity d

231 Our density functional theory (DFT)-based quantum mechanics/

232 , scanning tunneling spectroscopy (STS), and density functional theory (DFT).

233 Conformational analysis performed with density functional theory (DFT, e.g., B3LYP, M06-2X) and

234 Moreover, density-functional theory (DFT) calculations revealed th

235 xperimental infrared data, in agreement with density-functional theory (DFT) calculations, shows cont

236 Density-functional theory (DFT) optimized orbital and st

237 ns of tetrafluoroethylene and butadiene with density functional theory, DFT (B3LYP and M06-2X), DLPNO

238 -chemical properties calculated by ab initio density functional theory, directional reactivity factor

239 Mn-O bond angles and lengths determined from density functional theory explain the origin of the ferr

240 or unsubstituted ortho-benzyne using several density functional theory functionals and basis sets, up

241 Here, we report a density functional theory-guided atomic design strategy

242 al study combining semiempirical methods and density functional theory has predicted the most stable

243 between 1 and 3 eV, as computed with hybrid density functional theory (HSE06).

244 Density functional theory, in contrast, predicts a less

245 Density functional theory indicates that secondary pai-t

246 Conceptual density functional theory indices characterize the crown

247 d exists in the ground state, time-dependent density functional theory interrogation of the complexes

248 ed detailed photophysical and time-dependent density functional theory investigations.

249 Density functional theory is used to determine the energ

250 Molecular mechanics and density functional theory (M06-2X and PBE0-D3) calculati

251 n and stacking arrangement was performed via Density Functional Theory method using VASP software.

252 Density functional theory methods were used to compute t

253 Preliminary mechanistic insights provided by density functional theory models highlight the origin of

254 Ms), and related chalcogenide compounds, via density-functional-theory molecular-dynamics (DFT-MD) si

255 optical microscopy, electron microscopy, and density functional theory, molecular dynamics, and Monte

256 Density functional theory-molecular dynamics (DFT-MD) si

257 is treated quantum mechanically with either density functional theory or wave function based methods

258 While previous material searches relied on density functional theory, our approach is not limited b

259 Density functional theory paired with state-of-the-art l

260 y and supported by theoretical calculations (density functional theory-PBE0).

261 Our model is fitted to density-functional theory plus many-body dispersion (DFT

262 Density functional theory predictions have been combined

263 isms for all new compounds were probed using density functional theory, providing insight into the fl

264 First-principle density functional theory reveals that the properties of

265 Computations at the level of density functional theory show how the terminal OH group

266 transfer (TICT) states, experiment-supported density functional theory shows a 67 degrees twist insid

267 ier for oxygen release reaction, verified by density functional theory simulation.

268 ements were also supported using solid-state density functional theory simulations of the pigment str

269 Density functional theory simulations suggest that a dir

270 al photoelectron spectra with time-dependent density functional theory simulations, we unravel the fu

271 Spectroscopic and density functional theory studies elucidate the catalyst

272 pport the experimental studies, we performed density functional theory studies on large active site c

273 The experimental and density functional theory studies revealed that the in s

274 Experimental and density functional theory studies suggest the benzyl rad

275 Density functional theory studies supported the formatio

276 Based on the experimental and density functional theory studies, we propose a catalyti

277 onale is supported by detailed computational density functional theory studies, which fully address m

278 ay absorption spectroscopy) and theoretical (Density Functional Theory) studies reveal that, regardle

279 A density functional theory study is presented here to off

280 A density functional theory study of the mechanism of the

281 s fully supported by a recent spin-polarized density functional theory study.

282 Density functional theory supports a Co(III)=N=Co(III) c

283 luorophores were modeled with time-dependent density functional theory (TD-DFT).

284 Quantum mechanical time-dependent density functional theory (TDDFT) calculations indicate

285 rein, we present results from time-dependent density functional theory (TDDFT) calculations on the la

286 frared (NIR) spectroscopy and time-dependent density functional theory (TDDFT) calculations, indicate

287 py (VT-DRIFTS) aided by ab initio plane wave density functional theory, that similar evidence for mel

288 As suggested by computational results (density functional theory), the NO stretching frequency

289 (II) revealed by electronic spectroscopy and density functional theory to be 5f(3) 6d(1) .

290 Computational studies applying hybrid density functional theory to cluster models of the bimet

291 .5) Ta(0.5) O(12) (L-LSZTO), are screened by density functional theory to exhibit good synthesizabili

292 Here, we apply thermal density functional theory to investigate the radiation s

293 atom-resolved scanning probe microscopy and density functional theory to reveal how the generation o

294 Density functional theory + U analysis shows that charge

295 Density functional theory was used to predict structural

296 Using density functional theory, we assign the two states to t

297 tational screening methods based on periodic density functional theory, we investigate O(2) and N(2)

298 ion vectors calculated with state-of-the-art Density Functional Theory, we reproduce important qualit

299 ctive sites on these two facets using hybrid density functional theory, which includes a fraction of

300 show that combining multiconfiguration pair-density functional theory with large-active-space densit