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

1 particles, and uses tools and concepts from density functional theory.

2 exes correlate with values calculated within density functional theory.

3 mined via these techniques with support from density functional theory.

4 he cluster in both oxidation states and also density functional theory.

5 ne and N,N'-di-isopropyl carbodiimide and by density functional theory.

6 tion of an aliphatic tertiary amide by using density functional theory.

7 e amino-Cope rearrangement was explored with density functional theory.

8 reement with spin-density calculations using density functional theory.

9 zed gradient approximation (meta-GGA) to the density functional theory.

10 and electrochemical methods and supported by density functional theory.

11 scopy, electron energy loss spectroscopy and density functional theory.

12 ing spectra were modeled by (time-dependent) density functional theory.

13 3 nanostructures is investigated by means of density functional theory.

14 taining Ir, Rh, or Co are investigated using density functional theory.

15 thane has been extensively investigated with density functional theory.

16 btained from relativistic and parameter-free density-functional theory.

17 he fundamental gap, a major limitation of KS density-functional theory.

18 On the basis of density functional theory analysis and established relat

19 vacuum (UHV) is studied with spin-polarized density functional theory and a hybrid exchange-correlat

20 ical calculations, the latter including both density functional theory and ab initio multiconfigurati

21 X-ray data, as supported by (time-dependent) density functional theory and complete-active-space self

22 he catalytically active M-N x moieties using density functional theory and correlate the theoretical

23 We use both density functional theory and dynamical mean field theor

24 Using density functional theory and excited state methods, we

25 nvestigate intrinsic defects and H doping by density functional theory and experiments.

26 In this work, we use time dependent density functional theory and forces derived from the eq

27 isotropy via ab-initio calculations based on density functional theory and hcp lattice structure.

28 By means of joint density functional theory and interfacial characterizati

29 and further confirmed theoretically by both density functional theory and molecular dynamics simulat

30 anvil cells and multiscale simulations with density functional theory and molecular dynamics, we sho

31 tionalized by computational studies based on density functional theory and molecular dynamics, which

32 law and provide combined with time-dependent density functional theory and multireference calculation

33 tion, imaging and spectroscopy, coupled with density functional theory and phase field calculations.

34 By a combination of density functional theory and phase-field calculations,

35 Density functional theory and post-Hartree-Fock calculat

36 A combination of density functional theory and preliminary experimental m

37 Using a combination of density functional theory and the Boltzmann transport eq

38 se principle, quantum chemical calculations (density functional theory), and orbital interaction stud

39 ssure (HP) single-crystal X-ray diffraction, density functional theory, and grand canonical Monte Car

40 combining x-ray photoemission spectroscopy, density functional theory, and kinetic Monte Carlo simul

41 f these two compounds using first-principles density functional theory, and show that the different N

42 A detailed microscopy analysis followed by density functional theory based calculation demonstrates

43 Furthermore, density functional theory based computations suggest tha

44 presented within the framework of Kohn-Sham density functional theory based on spin projection equat

45 of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simul

46 Density functional theory-based transport calculations e

47 range of computational methods that include density functional theory both on clusters and on period

48 by high-resolution powder X-ray diffraction, density functional theory calculation and analysis of th

49 These reaction pathways were analyzed by density functional theory calculation.

50 First-principles density functional theory calculations (DFT) show that b

51 By combining macrocyclic chemistry with density functional theory calculations (DFT), we have id

52 Time-dependent density functional theory calculations and experimental

53 elevated temperatures, further supported by density functional theory calculations and experimentall

54 ynes and silyl esters, which is supported by density functional theory calculations and further confi

55 Density functional theory calculations and kinetic studi

56 iminary mechanistic investigation, including density functional theory calculations and kinetics stud

57 ace, which is elucidated by first-principles density functional theory calculations and powder X-ray

58 A combination of hybrid periodic density functional theory calculations and spectroelectr

59 Density functional theory calculations are performed to

60 , in situ X-ray absorption spectroscopy, and density functional theory calculations are used to deter

61 off-stoichiometric NCs was explained by our density functional theory calculations as follows: the s

62 ne ylides and imines were investigated using density functional theory calculations at the M06-2X/6-3

63 Density functional theory calculations capture the effec

64 Double-hybrid density functional theory calculations confirm that this

65 Density functional theory calculations elucidate the cru

66 Conclusions are based on density functional theory calculations for the ground-st

67 proposed mechanisms, quantum chemical based density functional theory calculations have been perform

68 Density functional theory calculations have been perform

69 tion together with experimentally calibrated density functional theory calculations illuminate the ke

70 Density functional theory calculations implicate an unst

71 In addition, density functional theory calculations indicate that mol

72 Density functional theory calculations indicate that the

73 Density functional theory calculations indicate that thi

74 The understanding is based on density functional theory calculations of activation ene

75 ise for a range of applications, and use the density functional theory calculations of franckeite's e

76 magnetic resonance spectroscopy studies and density functional theory calculations of intermediates

77 In order to interpret the spectra, density functional theory calculations of phenolic acids

78 amount of solvent trapped in the pores, with density functional theory calculations of the electronic

79 These experiments correlate well with our density functional theory calculations of the surface en

80 neration, in combination with time-dependent density functional theory calculations of the X-ray spec

81 Preliminary density functional theory calculations on cluster models

82 Scanning tunnelling microscopy together with density functional theory calculations on FeO/Pt(111) re

83 Density functional theory calculations on models of alky

84 First-principles density functional theory calculations on the undistorte

85 electron paramagnetic resonance studies and density functional theory calculations point to an unpre

86 Density functional theory calculations predict the disso

87 The density functional theory calculations provide a plausib

88 Experimental analysis and density functional theory calculations reveal a large nu

89 The observed KIE for three isotopologues and density functional theory calculations reveal that a ste

90 Density functional theory calculations reveal that the i

91 Density functional theory calculations reveal that the s

92 Our density functional theory calculations reveal that the s

93 tion of the sulfur content: first-principles density functional theory calculations show that both th

94 Density functional theory calculations show that the alk

95 Careful experiments and density functional theory calculations show that the inn

96 Density functional theory calculations show that Ti3 CN

97 Density functional theory calculations show this Te redu

98 Static and dynamic density functional theory calculations suggest that a po

99 Electrochemical studies and density functional theory calculations suggest that the

100 Density functional theory calculations suggest that the

101 UV-vis spectroscopy and time-dependent density functional theory calculations suggest that visi

102 Density functional theory calculations suggest that, upo

103 Density functional theory calculations support a mechani

104 Density functional theory calculations support the mecha

105 Presented here are density functional theory calculations that evaluate the

106 We report density functional theory calculations that examine the

107 y excitation Raman study in conjunction with density functional theory calculations that unveil the d

108 nced Raman spectroscopy and first-principles density functional theory calculations to develop a syst

109 We use density functional theory calculations to establish that

110 penheimer molecular dynamics simulations and density functional theory calculations to investigate th

111 tu and ex situ cyclic voltammetry as well as density functional theory calculations to unveil a two-s

112 Density functional theory calculations were also perform

113 Density functional theory calculations were conducted to

114 Kinetic studies and density functional theory calculations were performed wi

115 TRIR), infrared spectroelectrochemistry, and density functional theory calculations were used to esta

116 of UO2(2+) by the RuNPs/GC was studied using density functional theory calculations which pointed dif

117 canning tunneling microscopy experiments and density functional theory calculations which reveal a ho

118 combines molecular dynamics simulations and density functional theory calculations with experimental

119 Density functional theory calculations yielded vibration

120 Combining spectroscopic measurements, density functional theory calculations, and electrical c

121 From density functional theory calculations, beta and gamma p

122 We use a global optimization method and density functional theory calculations, combined with co

123 roscopic studies, in tandem with theoretical density functional theory calculations, demonstrate that

124 y controlled break junction measurements and density functional theory calculations, demonstrates con

125 Our density functional theory calculations, including spin-o

126 phanate-containing triene were obtained from density functional theory calculations, proving the ster

127 nd optical measurements, in combination with density functional theory calculations, show distinct la

128 These results are supported by density functional theory calculations, showing uneven d

129 cterized, in combination with time-dependent density functional theory calculations, to reveal overla

130 Based on our experimental data and density functional theory calculations, we discuss mecha

131 Combining our experimental results with density functional theory calculations, we elucidate the

132 e partial vibrational density of states with density functional theory calculations, we have demonstr

133 13)C), linear free-energy relationships, and density functional theory calculations, we have identifi

134 e, using classical atomistic simulations and density functional theory calculations, we identify a mo

135 Herein using density functional theory calculations, we predict trend

136 Through a detailed symmetry analysis and density functional theory calculations, we show that A-s

137 In combination with density functional theory calculations, we show that the

138 antum (1)H solid-state NMR spectroscopy with density functional theory calculations, we show that, fo

139 d deuterium-labeling experiments, as well as density functional theory calculations, were performed i

140 reochemical models developed with the aid of density functional theory calculations, which account fo

141 nes with alkenes is proposed on the basis of density functional theory calculations, which shows that

142 dynamics simulations and quantum-mechanical density functional theory calculations.

143 confirmed by combined molecular dynamics and density functional theory calculations.

144 all elementary reactions are determined from density functional theory calculations.

145 e-crystal X-ray diffraction measurements and density functional theory calculations.

146 persive X-ray spectroscopy complemented with density functional theory calculations.

147 d principles, are elucidated with the aid of density functional theory calculations.

148 to their structures and were complimented by density functional theory calculations.

149 s, which is corroborated by first-principles density functional theory calculations.

150 on diffraction experiments, and confirmed by density functional theory calculations.

151 re network and uncertainty in the underlying density functional theory calculations.

152 e TiO2-metal interface is further studied by density functional theory calculations.

153 hotophysical properties were rationalized by density functional theory calculations.

154 arylallenes and acrylates were studied using density functional theory calculations.

155 rhodium enolates has been investigated with density functional theory calculations.

156 ectroscopic measurements and identified with density functional theory calculations.

157 putationally explored using state-of-the-art Density Functional Theory calculations.

158 d bonding were also investigated by detailed density functional theory calculations.

159 These results have been analyzed using density functional theory calculations.

160 tudied combining surface science methods and density functional theory calculations.

161 tal photo-CIDNP patterns are consistent with density functional theory calculations.

162 sphere oligomers, corroborated by open-shell density functional theory calculations.

163 e structure, neutron powder diffraction, and density functional theory calculations.

164 the gap between the two-phase transitions by density-functional theory calculations combined with opt

165 From density-functional theory calculations together with spi

166 ously reported experimental data and our own density-functional theory calculations, we reveal linear

167 Density-functional-theory calculations indicate the exis

168 magnetic resonance (NMR) parameters through density functional theory-combined with an efficient seq

169 PR, and X-ray absorption in conjunction with density functional theory computational analyses is form

170 Large-scale density functional theory computations and long-time mol

171 eaction kinetic analyses using (19)F NMR and density functional theory computations have elucidated a

172 Time-dependent density functional theory computations revealed differen

173 rangements Ph-B-N-N and Ph-B-C-O obtained by density functional theory computations.

174 to-force-constant correlation and dispersive density functional theory computations.

175 iazines and enamines have been explored with density functional theory computations.

176 ther with matching of its spectral data with density functional theory computations.

177 nce character, as revealed by time-dependent density functional theory computations.N-heterocyclic ca

178 DESVS unique properties are supported by density functional theory computed electronic structures

179 This spectroscopic evidence, together with density functional theory computed geometries, suggest s

180 Density functional theory corroborates these observation

181 Dynamic density functional theory (DDFT) is emerging as a useful

182 Calculations based on density functional theory demonstrate that this process

183 We present a Density Functional Theory (DFT) analysis of the optical

184 Density functional theory (DFT) and kinetic data indicat

185 We have used density functional theory (DFT) and ligand steric contou

186 In this paper, by utilizing Density Functional Theory (DFT) and Quantum Molecular Dy

187 The results were analyzed with the aid of density functional theory (DFT) and time-dependent DFT c

188 igated within the framework of the Kohn-Sham density functional theory (DFT) at the B3LYP/6-31G(d,p)

189 Large scale Density Functional Theory (DFT) based electronic structu

190 w catalysts) is described that automates the density functional theory (DFT) based screening of chira

191 mainly obtained from Materials-Project (MP) density functional theory (DFT) calculation repository.

192 Density functional theory (DFT) calculation shows this p

193 Herein, this potential is explored through density functional theory (DFT) calculations and propert

194 e been investigated with M06-2X and B3LYP-D3 density functional theory (DFT) calculations and quasi-c

195 um theory of atoms in molecules (QTAIM), and density functional theory (DFT) calculations are also pr

196 Spectroscopic methods and density functional theory (DFT) calculations are used to

197 STM measurements in combination with density functional theory (DFT) calculations confirmed t

198 Density functional theory (DFT) calculations explain wel

199 Density functional theory (DFT) calculations indicate th

200 Density functional theory (DFT) calculations on these re

201 Density functional theory (DFT) calculations predict tha

202 Our combined experimental results and density functional theory (DFT) calculations reveal that

203 ission spectroscopy (ARPES) measurements and density functional theory (DFT) calculations reveals sig

204 Mossbauer analysis and density functional theory (DFT) calculations show that H

205 Extensive density functional theory (DFT) calculations using the B

206 and electrochemical measurements as well as density functional theory (DFT) calculations was used to

207 Density functional theory (DFT) calculations were also p

208 Parameterized by density functional theory (DFT) calculations, the accele

209 As identified by density functional theory (DFT) calculations, the spectr

210 s theoretically explored by first-principles density functional theory (DFT) calculations, which conf

211 This conclusion is probed by density functional theory (DFT) calculations, which favo

212 ed through combined experimental studies and density functional theory (DFT) calculations.

213 stance from theoretical values obtained from density functional theory (DFT) calculations.

214 tunneling microscopy (STM) measurements and density functional theory (DFT) calculations.

215 onal method of thermodynamic simulations and density functional theory (DFT) calculations.

216 tate directing groups are investigated using density functional theory (DFT) calculations.

217 XAS results are supported by density functional theory (DFT) calculations.

218 state structural deformation as confirmed by density functional theory (DFT) calculations.

219 ed mackinawite (FeS) surfaces, obtained from density functional theory (DFT) calculations.

220 cal reasoning based on the Rashba effect and density functional theory (DFT) calculations.

221 e by reaction with [KOt-Bu]4 as indicated by density functional theory (DFT) calculations.

222 Both electronic [supported by density functional theory (DFT) calculations] and exposu

223 ate the electronic property of SrRu2O6 using density functional theory (DFT) combined with dynamical-

224 ntiometric sandwich membrane experiments and density functional theory (DFT) computational studies we

225 Here we explain this behavior by employing density functional theory (DFT) computations and devise

226 ar Mechanical (QM/MM) methods both employing Density Functional Theory (DFT) for the QM region.

227 ront, quantum mechanics calculations such as density functional theory (DFT) have progressed from the

228 Density functional theory (DFT) investigations of the re

229 Density functional theory (DFT) is used to calculate the

230 nsform infrared spectroscopy (SNIFTIRS), and density functional theory (DFT) is used to quantify the

231 Density functional theory (DFT) method at B3LYP/LANL2DZ

232 hydroferulic acid (DHFA) was investigated by density functional theory (DFT) method.

233 the overall mechanism of this reaction using density functional theory (DFT) methodology.

234 ry and infrared (IR)-spectroscopy, comparing density functional theory (DFT) simulated and experiment

235 Density functional theory (DFT) simulations found a ther

236 iated migration based on nudged elastic band density functional theory (DFT) simulations.

237 CuO chains, as confirmed by first-principles density functional theory (DFT) simulations.

238 The theorems at the core of density functional theory (DFT) state that the energy of

239 anes findings that were further supported by density functional theory (DFT) studies.

240 elucidated by complementary mechanistic and density functional theory (DFT) studies.

241 compounds representative of the backbone and density functional theory (DFT) were used to estimate th

242 h electrochemistry, spectroelectrochemistry, density functional theory (DFT), and crystallography to

243 ned by local structure models obtained using density functional theory (DFT), assuming incorporation

244 ntal reaction outcome was rationalized using density functional theory (DFT), investigating the diffe

245 A simple method, using density functional theory (DFT), of predicting spin-stat

246 ics of the reactions have been studied using density functional theory (DFT), supported by quantum th

247 We have studied, using density functional theory (DFT), the reactivity of the H

248 ing protein ChoX, as revealed by crystal and density functional theory (DFT)-optimized structures, wh

249 r the oligothienyl moieties, as confirmed by density functional theory (DFT).

250 ifunctional organocatalyst was studied using density functional theory (DFT).

251 olecular dynamics (MD) calculations based on density functional theory (DFT+U) were applied to simula

252 is (SO2)S...O(H2O), consistent with previous density-functional theory (DFT) computation at 0 K.

253 resonance [EPR] and UV-vis) and theoretical (density functional theory [DFT] and ab initio orbital-op

254 Density functional theory exposes that OH* and H* radica

255 Density functional theory geometry optimizations of an a

256 r Transform infrared spectroscopy (FTIR) and density functional theory help to understand how cations

257 Interpretation is often aided by density functional theory in combination with thermodyna

258 mechanics (QM/MM) computational level using density functional theory in quantum subsystems.

259 structures for deprotonation predicted using density functional theory indicate that differential pi-

260 Density functional theory investigations [B98D/6-31+G(d,

261 Finally, density functional theory investigations shed light on t

262 n as well as the London dispersion energy in density functional theory is essential to reproduce the

263 ination of scanning tunneling microscopy and density functional theory, it is shown that the binding

264 inclusion of several water molecules at the density-functional theory level is a requisite to form t

265 ene and fumaronitrile were investigated with density functional theory (M06-2X/6-311G(d,p)).

266 ethods, electron density maps, computational density functional theory methods and nitrogen adsorptio

267 resolution (DKR) were examined using modern density functional theory methods to identify the origin

268 Our new mechanism is confirmed with density functional theory modeling on the full mechanism

269 hertz and neutron spectroscopy, coupled with density functional theory modeling.

270 The density functional theory predicted trend for H2O2 evolu

271 We overcome these limitations by correlating density functional theory predictions of adsorbate-induc

272 Density functional theory predicts a transition state fo

273 ings with molecular dynamics simulations and density functional theory provides a rich picture of the

274 roscopy, differential pulse voltammetry, and density functional theory reveal that the in situ reduct

275 Mechanistic studies and density functional theory simulations confirmed the role

276 We also performed high-level double-hybrid density functional theory simulations using small model

277 100) face-dominated NPLs, as corroborated by density functional theory studies.

278 mbined anion photoelectron spectroscopic and density functional theory study of the halogen bond-stab

279 Density functional theory suggests that the band gap in

280 resolved EPR measurements and time-dependent density functional theory (TD-DFT) calculations demonstr

281 ence (MCPL) spectroscopy, and time-dependent density functional theory (TD-DFT) to address this appar

282 differences are reproduced by time-dependent density functional theory (TDDFT) calculations and allow

283 nuclear magnetic resonance spectroscopy and density functional theory, that a six-porphyrin nanoring

284 It is shown, using density functional theory, that if a crystal's unit cell

285 py, magnetic susceptibility measurements and density functional theory the structure and electronic s

286 we investigate four possible pathways, using density functional theory to characterize the relative e

287 Most studies employ density functional theory to compare the antiradical cap

288 e possibility of employing LR time-dependent density functional theory to investigate such a state wi

289 ientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure

290 We use first-principles density functional theory to study the preferred modes o

291 recently developed quantum-electrodynamical density-functional theory to spontaneous emission and sh

292 low integrates group theory, informatics and density-functional theory to uncover design guidelines f

293 Analysis of the computed density functional theory transition structures for the

294 Density functional theory (UB3LYP/6-31+G(d,p)) was used

295 strained cyclohexene, have been studied with density functional theory using the M06-2X functional.

296 Using density functional theory, we find that metastable O pre

297 Here, using density functional theory, we find that the formation en

298 me-lapsed scanning tunnelling microscopy and density functional theory, we observe coupling between m

299 )C NMR chemical shift calculations employing density functional theory with the gauge invariant atomi

300 catechol) were computationally studied using density functional theory, with the aim to estimate the