ライフサイエンスコーパス: DFT

1 DFT and CCSD(T)//DFT computational models were construct

2 DFT and experimental studies suggest that the side produ

3 DFT and related calculations show the presence of a high

4 DFT and SCS-ADC(2) calculations showed that contaminant-

5 DFT calculations (validated by heat capacity and electri

6 DFT calculations also provided a predictive model for si

7 DFT calculations also revealed that the transmetalation

8 DFT calculations are used to support experimental observ

9 DFT calculations at the M062X/6-31+G(d,p) level were emp

10 DFT calculations confirm that 3 is a six-coordinate low-

11 DFT calculations confirm the metal to ligand charge tran

12 DFT calculations further support the strong antiferromag

13 DFT calculations have been carried out with the aim of e

14 DFT calculations identify electron-density redistributio

15 DFT calculations in TiO2 provide evidence that nitrogen

16 DFT calculations indicate that the [1,2-a]-isomer adopts

17 DFT calculations indicate that the close steric fitting

18 DFT calculations indicate that the observed segregation

19 DFT calculations of the relative stabilities of the Rh c

20 DFT calculations of these structures gave values of J an

21 DFT calculations on model systems of differing steric bu

22 DFT calculations predict (3)R21 to be a very active alke

23 DFT calculations provide a view into the origins of regi

24 DFT calculations provide insight into binding modes in l

25 DFT calculations provide insights into the reaction mech

26 DFT calculations reveal a novel mode of H2 activation, i

27 DFT calculations reveal a polarized-covalent Zr=P double

28 DFT calculations reveal a reasonable energy profile for

29 DFT calculations reveal that the phenolic H atom approac

30 DFT calculations revealed that radical mechanisms are pr

31 DFT calculations revealed that these reactions proceed v

32 DFT calculations show strong adsorption of the olefin pr

33 DFT calculations show that addition of the Criegee inter

34 DFT calculations show that the formation of triple H-bon

35 DFT calculations show that the mechanism for the alkalin

36 DFT calculations show that these reactions proceed throu

37 DFT calculations show that weak interactions between ary

38 DFT calculations showed that the donation process in non

39 DFT calculations suggest a mechanism where divergence to

40 DFT calculations suggest that the observed tautomer has

41 DFT calculations suggest that the reaction involves diss

42 DFT calculations to determine the both complexes have fr

43 DFT calculations verified the thermodynamic versus kinet

44 DFT calculations were performed to confirm the suggested

45 DFT methods including Neimarke-Kiselev's method allowed

46 DFT simulations also provided estimates of E degrees val

47 DFT simulations of the HA2PbI4 crystal structure indicat

48 DFT(B3LYP-D3) computations revealed that increased produ

49 DFT-derived formation free energies for alkoxides with d

50 DFT-MD modelings as well as in situ EXAFS measurements i

51 A DFT model of Hhyd shows that the Fe-hydride is part of a

52 ive stereochemistries by NMR spectroscopy, a DFT-based theoretical model was developed to derive rele

53 Through a DFT-RK analysis of real-time IR data, we have developed

54 While this is consistent with a DFT prediction, correlation effects are found to play a

55 In addition, DFT studies allow comparisons to be made between our pro

56 gate-anion stability are benchmarked against DFT-derived free energies; their details are essential t

57 ption, electrochemical characterisation, and DFT studies of five panchromatic, heteroleptic iridium c

58 y means of multidimensional correlations and DFT calculations, highlight the existence of a set of we

59 n combination with X-ray crystallography and DFT calculations, can reliably dissect the response of s

60 n characterized by X-ray crystallography and DFT calculations.

61 The experimental data and DFT calculations of biaryls with different dihedral angl

62 atalysis without any ligand dissociation and DFT calculations indicate a concerted nucleophilic attac

63 eady-state absorption, electrochemistry, and DFT calculations, indicates that the unique coordination

64 (OTf)2, together with other experimental and DFT computational studies of the catalytic reaction, sho

65 Experimental and DFT mechanistic studies elucidate a dual role of the rut

66 dependent photoluminescence experiments and DFT calculations are performed to investigate the lumine

67 osed on the basis of control experiments and DFT calculations.

68 onalized by a combination of experiments and DFT calculations.

69 vestigated both with kinetic experiments and DFT calculations.

70 d agreement between SNIFTIRS experiments and DFT simulations provide strong evidence that, in the abs

71 Thus, the mechanistic investigations and DFT calculations categorically rule out the possibility

72 Reaction kinetics and DFT calculations shed light on the mechanism of the reac

73 ble coordination of the acetate ligands, and DFT-MD simulations along with (1)H/(2)H exchange experim

74 EPR spectroscopy, SQUID magnetometry, and DFT calculations thoroughly characterized the valence as

75 ystems, we also demonstrate, by (1)H NMR and DFT calculations, that the chalcogen atoms oriented with

76 According to the NMR and DFT investigations of the reaction mechanism, pyrroles a

77 Based on experimental observations and DFT calculations, evidence is provided that these Mn(IV)

78 Photophysical and DFT studies indicate a light-initiated chain reaction me

79 ic labeling studies, mechanistic probes, and DFT calculations to demonstrate that Ni-MFU-4l operates

80 (UV-vis, NMR, EPR, XAS, resonance Raman) and DFT calculations, following its formation at -80 degrees

81 Inelastic neutron scattering and DFT calculations confirm that the Nb2O5 support is catal

82 3,5-trisamides by total X-ray scattering and DFT calculations, we demonstrate that the column orienta

83 High resolution (1)H NMR spectra and DFT calculations provided evidence for the formation of

84 ing to the matrix isolated Raman spectra and DFT calculations, we proposed aggregated model for the e

85 (31)P NMR spectra and DFT investigation provide indication that the deprotonat

86 ge) spectroscopy, ESI mass spectrometry, and DFT methods.

87 Crystallographic, spectroscopic, and DFT studies reveal geometric and electronic structures o

88 UV-vis, (1)H NMR spectroscopies, and DFT calculations resulted appropriate tools to understan

89 Absorption spectroscopy and DFT calculations indicate that the Pu(2+) ion has predom

90 nes are investigated by NMR spectroscopy and DFT computations that involve nuclear quantum effects.

91 to Fe (resonance Raman (rR) spectroscopy and DFT).

92 e studied by NMR, XRD, EPR spectroscopy, and DFT calculations.

93 UV-vis spectroscopy, cyclic voltammetry, and DFT calculations.

94 including by X-ray crystallography, XPS, and DFT calculations, all of which confirm metal-centered ox

95 independently confirmed by state-of-the-art DFT calculations.

96 Mechanistic studies, as well as DFT calculations, revealed that PhCN plays a key mechani

97 mation applied to conformations optimized at DFT/B3LYP/6-311++G** level supported the investigation.

98 conformational analysis have been studied at DFT level.

99 Both DFT and electron paramagnetic resonance (EPR) analyses f

100 tivity of the addition was probed using both DFT calculations and experimentally via halogen exchange

101 of the experimental results and analysis by DFT calculations, a mechanism involving two catalytic cy

102 By analyzing optical spectra and by DFT computations we show that the HT properties are inde

103 two possible pathways were characterized by DFT/M06-2X.

104 experimental data obtained were confirmed by DFT quantum chemical calculations and X-ray analysis.

105 The electronic structure is corroborated by DFT and TD-DFT calculations rationalizing the observed s

106 Mechanistic details were elucidated by DFT computations, and the N-centered radical derived fro

107 of this interaction was further examined by DFT calculations, IR spectroscopy, solid-state NMR spect

108 This is explained by DFT calculations which indicate that the extent of order

109 chanism of this reaction was investigated by DFT and we found a viable pathway that also explains the

110 rearrangement of 3 and 5 was investigated by DFT calculations.

111 The last step of the sequence was modeled by DFT giving some important insights for this C-C vs C-O b

112 ylisatin with benzyl cyanide was obtained by DFT calculations.

113 to correct the formation energy obtained by DFT of a singly negatively charged S vacancy in monolaye

114 the initial product, which was predicted by DFT calculations and observed spectroscopically.

115 alue approaches that previously predicted by DFT calculations.

116 A mechanistic picture was provided by DFT calculations which suggested facile recombination of

117 rrolidine catalyst which was rationalized by DFT calculations.

118 ssible pathway for CO2 reduction revealed by DFT computation was CO2 -->*COOH-->*CO-->*COCO-->*COCH2

119 sition states of model compounds as shown by DFT calculations.

120 y observed reaction products were studied by DFT calculation.

121 emperature standard NH3-SCR, supplemented by DFT calculations, as strong evidence that the low-temper

122 ytic behavior, which is further supported by DFT analysis.

123 esent experimental findings are supported by DFT calculations along with (1)H NMR and UV-vis spectros

124 ecule force-clamp spectroscopy, supported by DFT calculations and mass spectrometry measurements, we

125 These results, supported by DFT calculations, suggest a rationale for the observed p

126 sition of the phenyl moiety, as supported by DFT calculations.

127 on NMR spectroscopic techniques supported by DFT calculations.

128 The experimental findings were supported by DFT studies.

129 ples density functional theory calculations (DFT) show that both EA4Pb3Cl10 and EA4Pb3Br10 are direct

130 with density functional theory calculations (DFT), we have identified a structural motif that more ef

131 measurements, in line with quantum chemical DFT calculations, which showed that in all cases C-attac

132 Here, a comprehensive DFT study shows a much lower energy route via an E[ECEC]

133 A computational DFT-B3LYP structural analysis of a poly phenol, Gallic a

134 istic investigations aided by computational (DFT) studies and offer insight into different selectivit

135 By contrast, DFT computations support a direct pirouette mechanism fo

136 spectroscopy; ESI-MS; X-ray crystallography; DFT calculations; reactivity, stereochemical, and produc

137 dentition (dft, dt) and permanent dentition (DFT, DT) in cases versus controls.

138 y functional theory (DFT) and time-dependent DFT calculations.

139 regard to cleft type and percentage dft, dt, DFT, and DT in case probands.

140 In line with the experimental evidence, DFT studies reveal that initiation and propagation proce

141 Control experiments, DFT calculations, and DOSY NMR studies suggest that a R(

142 Supported by mass spectrometry experiments, DFT computations indicate that the lithium amide of a 3-

143 To test the generality of this finding, DFT was also employed to readily predict the deltaNA val

144 re precision can be used as direct input for DFT calculations of material properties such as atomic s

145 of this reaction mechanism is confirmed from DFT calculations, and the simulated energy barrier and r

146 voring the thermodynamically preferred (from DFT calculations) trans head-head isomer (cf. 50% with P

147 ere characterized by NMR spectroscopy, HRMS, DFT calculations, and, in the case of 4a, by X-ray cryst

148 Inclusion of dispersion effects in DFT calculations leads to improved agreement between exp

149 A novel DFT-based Reaction Kinetics (DFT-RK) simulation approach, employed in combination wit

150 High-level DFT calculations reveal that the receptor, owing to the

151 Moreover, DFT calculations and molecular dynamics simulations in a

152 Moreover, DFT calculations were carried out to determine the guani

153 Hereby, we use a multiscale (DFT/microkinetic) modeling approach and experiments to i

154 S1 and T1 states of pure IL(pi-pi*) nature, DFT studies show that the Cu(I) pi-complexes of diboryne

155 Nonetheless, DFT calculations experimentally calibrated against 2 rev

156 A novel DFT-based Reaction Kinetics (DFT-RK) simulation approach

157 We interpret our results with the aid of DFT calculations, finding that structural modifications

158 On the basis of DFT calculations, the catalysts/solvent-dependent switch

159 these products is considered in the light of DFT calculations.

160 formation of 3 was rationalized by means of DFT calculations, which highlight the powerful synergist

161 t an accurate and transferable prediction of DFT Hamiltonians for a variety of material environments

162 he use of machine-learning for prediction of DFT Hamiltonians.

163 The reliability of DFT computations was further established by predicting t

164 The results of DFT calculations and experiments with substituted styren

165 ated by Monte Carlo simulations and a set of DFT methods (B3LYP, PBEh-3c, TPSS/PWPB95), including dis

166 al mechanistic pathway is presented based on DFT and mechanistic experiments.

167 tetrahydropyrimidine ring expansion based on DFT calculation at B3LYP/6-31+G(d,p) level and NMR monit

168 ults of a detailed bonding analysis based on DFT calculations suggest for model compounds of silylene

169 Based on DFT calculations, an eight-membered cyclic transition st

170 tability of the proposed structures based on DFT computational methods.

171 tereochemical control are provided, based on DFT studies.

172 ry with the gauge invariant atomic orbitals (DFT-GIAO).

173 Our DFT calculations using polarizable continuum environment

174 When combined with our DFT calculations, these results clearly demonstrate that

175 ith the help of a relatively fast parametric/DFT hybrid computational method, DU8+.

176 ectivity by this catalyst, we have performed DFT calculations of this reaction with a cyclic meso anh

177 We used solution calorimetry and periodic DFT calculations to analyze the thermodynamics of two fa

178 ce quantum yield than its unfused precursor; DFT calculations suggest a small energy gap for 4 and st

179 ,3,4-tetrahydrophenanthrene with a predicted DFT barrier of 19.7 kcal/mol, and then reoxidation to ph

180 tte mechanism for anthracene has a predicted DFT barrier of 33.6 kcal/mol; this is too high to be con

181 The predicted DFT transition state model is also in agreement with the

182 Using relativistic DFT calculations, we elucidate and discuss the reasons f

183 advance in the field, as they allow a simple DFT calculation on a modified ligand to be used to relia

184 3 were analyzed by EPR and NMR spectroscopy, DFT calculations, and X-ray crystallography.

185 The static DFT as well as ab initio molecular dynamics simulations

186 with the ones calculated by broken symmetry DFT calculations.

187 DFT and CCSD(T)//DFT computational models were constructed for isomerizat

188 onic structure is corroborated by DFT and TD-DFT calculations rationalizing the observed spectroscopi

189 ysis, (1)H NMR titration experiments, and TD-DFT calculations were performed to confirm the mechanism

190 ible and IR pump-probe spectroscopies and TD-DFT calculations.

191 hotophysical investigations, supported by TD-DFT calculations, reveal highly effective pi-conjugation

192 copy and quantum mechanical calculations (TD-DFT), it focuses on the primary species, ejected electro

193 ) spectroscopy to validate the results of TD-DFT calculations.

194 time-dependent density functional theory (TD-DFT) calculations demonstrate that the electron spins de

195 time-dependent density functional theory (TD-DFT) to address this apparent paradox.

196 ovel atropisomers has been assigned using TD-DFT simulation of ECD spectra.

197 We show that DFT structural optimizations do not give accurate struct

198 The DFT calculated superstructure of the [2]pseudorotaxane 3

199 The DFT calculation of the iodine-mediated cyclization react

200 The DFT calculations reveal three potential pathways: quinte

201 The DFT simulation and kinetic modeling of the nitroso oxide

202 The DFT-computed frontier orbital of the relevant protein se

203 In addition, the DFT calculations reproduce experimentally observed effec

204 usible mechanisms have been proposed and the DFT calculations have been included.

205 Fe(II)(L(azine))2(NCBH3)2] complexes and the DFT-calculated (and observed) (15)N NMR chemical shift (

206 The regioselectivity is justified by the DFT calculations at the B3LYP/6-31G**(d) level.

207 rtate and the bridging solvent molecule, the DFT calculations of structures consistent with the cryst

208 ethod is independent of the specifics of the DFT basis or material system used and can easily be auto

209 simulations directly link the results of the DFT calculations with the experimental data and confirm

210 ic potentials and to extend the scope of the DFT studies.

211 According to the DFT calculations the reaction proceeds via dissociation

212 Using the DFT calculations, we have been able to estimate in the p

213 perimental data were in consistence with the DFT calculations performed at the B3LYP-D3/6-311 G (d,p)

214 ts first principles density function theory (DFT) based quantum mechanics calculation results of atom

215 We present a Density Functional Theory (DFT) analysis of the optical properties of dilute-As GaN

216 Density functional theory (DFT) and kinetic data indicate that covalently bound alk

217 We have used density functional theory (DFT) and ligand steric contour maps to elucidate the ori

218 per, by utilizing Density Functional Theory (DFT) and Quantum Molecular Dynamics (QMD) simulations, w

219 d with the aid of density functional theory (DFT) and time-dependent DFT calculations.

220 of the Kohn-Sham density functional theory (DFT) at the B3LYP/6-31G(d,p) level.

221 Large scale Density Functional Theory (DFT) based electronic structure calculations are highly

222 hat automates the density functional theory (DFT) based screening of chiral ligands for transition-me

223 ials-Project (MP) density functional theory (DFT) calculation repository.

224 Density functional theory (DFT) calculation shows this pyrochlore has lower band ce

225 explored through density functional theory (DFT) calculations and property measurements on LaScSi.

226 copic methods and density functional theory (DFT) calculations are used to determine the geometric an

227 combination with density functional theory (DFT) calculations confirmed that triangulene keeps its f

228 Density functional theory (DFT) calculations explain well the selectivity tuning an

229 Density functional theory (DFT) calculations indicate that the key determining fact

230 Density functional theory (DFT) calculations on these reactions, involving both cyc

231 Density functional theory (DFT) calculations predict that PtZn systems go through a

232 ental results and density functional theory (DFT) calculations reveal that the surface electron-rich

233 auer analysis and density functional theory (DFT) calculations show that Hhyd consists of a reduced [

234 Extensive density functional theory (DFT) calculations using the B3LYP functional were used t

235 ements as well as density functional theory (DFT) calculations was used to assess the influence of th

236 Density functional theory (DFT) calculations were also performed to locate and iden

237 Parameterized by density functional theory (DFT) calculations, the accelerated KMC method is shown t

238 As identified by density functional theory (DFT) calculations, the spectroscopic marker associated w

239 first-principles density functional theory (DFT) calculations, which confirmed the hydronium storage

240 sion is probed by density functional theory (DFT) calculations, which favored a mechanistic model fea

241 4 as indicated by density functional theory (DFT) calculations.

242 ental studies and density functional theory (DFT) calculations.

243 ues obtained from density functional theory (DFT) calculations.

244 measurements and density functional theory (DFT) calculations.

245 nvestigated using density functional theory (DFT) calculations.

246 c simulations and density functional theory (DFT) calculations.

247 are supported by density functional theory (DFT) calculations.

248 es, obtained from density functional theory (DFT) calculations.

249 Rashba effect and density functional theory (DFT) calculations.

250 nic [supported by density functional theory (DFT) calculations] and exposure effects were considered

251 of SrRu2O6 using density functional theory (DFT) combined with dynamical-mean-field theory (DMFT).

252 ent with previous density-functional theory (DFT) computation at 0 K.

253 e experiments and density functional theory (DFT) computational studies were performed to determine t

254 vior by employing density functional theory (DFT) computations and devise an alternative approach res

255 ds both employing Density Functional Theory (DFT) for the QM region.

256 Density functional theory (DFT) investigations of the reaction energy profiles for

257 Density functional theory (DFT) is used to calculate the energy difference between

258 Density functional theory (DFT) method at B3LYP/LANL2DZ level of theory was employe

259 s investigated by density functional theory (DFT) method.

260 is reaction using density functional theory (DFT) methodology.

261 oscopy, comparing density functional theory (DFT) simulated and experimental spectra.

262 Density functional theory (DFT) simulations found a thermodynamically favorable and

263 dged elastic band density functional theory (DFT) simulations.

264 first-principles density functional theory (DFT) simulations.

265 ms at the core of density functional theory (DFT) state that the energy of a many-electron system in

266 ther supported by density functional theory (DFT) studies.

267 y mechanistic and density functional theory (DFT) studies.

268 the backbone and density functional theory (DFT) were used to estimate the backbone shape for each c

269 electrochemistry, density functional theory (DFT), and crystallography to understand the effect of cy

270 ls obtained using density functional theory (DFT), assuming incorporation of As at the Fe and S sites

271 ationalized using density functional theory (DFT), investigating the different Michael-addition appro

272 een studied using density functional theory (DFT), supported by quantum theory of atoms in molecules

273 ed by crystal and density functional theory (DFT)-optimized structures, which binds choline in a uniq

274 , as confirmed by density functional theory (DFT).

275 was studied using density functional theory (DFT).

276 The diffusivity predicted by this DFT + KMC approach agrees well with that from previous i

277 According to DFT calculations (B3LYP/6-311+G(d,p)) the rearrangement

278 According to DFT calculations, van der Waals interactions between the

279 Using DFT calculations with tunneling corrections for experime

280 sponding coupling constants calculated using DFT/B3LYP/pcJ-1 approximation applied to conformations o

281 tigation of the cerium imido complexes using DFT methods showed a relatively larger contribution of t

282 odel for E/Z selectivity was developed using DFT calculations.

283 the peropyrene products are explained using DFT calculations.

284 hese compounds and their reduced forms using DFT computations.

285 The reaction has been modeled using DFT calculations from the known LGO precursors levogluco

286 Computational studies using DFT provided additional insight into the analysis of sol

287 P(III)/P(V) horizontal lineO cycling, where DFT modeling suggests a turnover-limiting (3+1) cheletro

288 have been computationally studied both with DFT and multiconfigurational calculations.

289 When combined with DFT calculations, these data permit the identification o

290 y EPR and optical spectroscopy combined with DFT calculations.

291 s, and EFISH experiments in conjunction with DFT calculations.

292 Evans method measurements is consistent with DFT calculations that suggest a triplet ((3)A2) ground s

293 rted metal alkylidyne catalysts coupled with DFT/ZORA calculations rationalize the NMR spectroscopic

294 ctronic structures have been elucidated with DFT calculations.

295 ine and 4-fluorohistidine, studied here with DFT methods, have even more capabilities for biophysical

296 eriments and mechanistic investigations with DFT calculations revealed that the reaction proceeds thr

297 parison of the time-resolved IR spectra with DFT computations allowed to unambiguously identify the s

298 governs ET from Fe), and therefore vary with DFT functional.

299 ard oxidation peak of MOR coincide well with DFT predictions.

300 For years, DFT development focused on energies, implicitly assuming