ライフサイエンスコーパス: DFT

1 DFT analysis is used to support the experimental finding

2 DFT analysis of Y6 crystals reveals hole/electron reorga

3 DFT analysis reveals that interaction between the ferroc

4 DFT and stoichiometric oxidative addition studies demons

5 DFT calculations also suggest a route consistent with th

6 DFT calculations and detailed NMR studies clarified the

7 DFT calculations and microkinetic modeling support this

8 DFT calculations corroborated these conclusions and sugg

9 DFT calculations define a two-stage deoxygenation sequen

10 DFT calculations fully support the experimental data and

11 DFT calculations have revealed the origin of selectivity

12 DFT calculations identified two possible locations of th

13 DFT calculations indicate that in isolation, an eta(3) -

14 DFT calculations indicate that the initial diene 1,2-bor

15 DFT calculations informed and supported the experimental

16 DFT calculations on [Nd(II) (crypt)](2+) ], the first Nd

17 DFT calculations on the carbocation intermediates that c

18 DFT calculations provide insight into this enhancement d

19 DFT calculations rationalize these experimental trends d

20 DFT calculations reveal a molecular junction structure c

21 DFT calculations reveal dispersion of the highest occupi

22 DFT calculations reveal that in the anti-Markovnikov pat

23 DFT calculations reveal that the compounds are indirect

24 DFT calculations reveal that the OER proceeds via a Mars

25 DFT calculations reveal this radical to be "dynamically

26 DFT calculations revealed that the multiple-step reactio

27 DFT calculations show that the stabilized *HOCO and weak

28 DFT calculations showed that 1-X has an open core with t

29 DFT calculations showed that oBA derivatives olefinated

30 DFT calculations suggest a mechanism proceeding via nucl

31 DFT calculations suggest a mechanism with intramolecular

32 DFT calculations suggest crown ether sodium cation compl

33 DFT calculations suggest that the low-temperature mixing

34 DFT calculations suggested H(2) activation goes through

35 DFT calculations trace the phase-transition mechanism vi

36 DFT calculations were used to bolster our observations.

37 DFT computational studies show that a ligand-containing

38 DFT computations and experimental results further reveal

39 DFT computations establish the origins of observed enant

40 DFT computations reveal that the active catalyst formed

41 DFT modeling revealed that Pt NP growth is sufficiently

42 DFT simulations suggest that the concentrated solution s

43 DFT studies suggest a complex assisted sigma-bond metath

44 DFT studies were used to elucidate the mechanism for thi

45 DFT-b analysis using QM regions based on these structure

46 DFT-based defect configuration analysis for the undoped

47 dentify chemically unique conformations, (4) DFT structural optimization of the unique conformations,

48 ization of the unique conformations, and (5) DFT NMR chemical shift calculation.

49 A DFT computational study suggests that the reaction proce

50 drawbacks, we present the first example of a DFT guided search for efficient PDT PSs with a substanti

51 To rationalise these results, a DFT computational study was performed which corroborated

52 In addition, DFT calculations reveal a concerted yet highly asynchron

53 T-based molecular dynamics simulations (AIMD/DFT-MD) to get direct access to the molecular-level unde

54 ) species is likely the active catalyst, and DFT calculations suggest ligand sterics play an importan

55 emental analysis, X-ray crystallography, and DFT calculations.

56 her show, by combining experimental data and DFT calculations, as a proof of concept, the capacity to

57 ed on a combination of experimental data and DFT calculations, which suggests that separate concerted

58 scopy, single-crystal X-ray diffraction, and DFT computations.

59 metry, single crystal X-ray diffraction, and DFT studies.

60 etical study based on molecular dynamics and DFT calculation demonstrated that a supramolecular compl

61 Electrophysiology and DFT studies also show that the complexes block the G34E

62 Combined EPR and DFT methods indicate that 2 contains a S=3/2 Fe(V) cente

63 Transient nutation EPR experiments and DFT calculations confirm that the complex has a doublet

64 noteworthy that mechanistic experiments and DFT calculations indicate that in addition to serving as

65 tly via isotope substitution experiments and DFT calculations.

66 The experimental findings and DFT calculation revealed the possible mechanism of the e

67 Theoretical calculations (ab initio and DFT) were used to rationalize the unusual trans stereose

68 Experimental mechanistic investigations and DFT calculations provide insight into the unexpected reg

69 s (from millimetre down to atomic level) and DFT calculations, we demonstrate that abnormal gamma" pr

70 Magnetic measurements and DFT calculations on MoO(dppe)(2) Cl indicate the d(3) co

71 Furthermore, a combination of XRD, NMR, and DFT calculations was used to unravel the complete atomic

72 The experimental results and DFT calculations both demonstrated that the surfactant p

73 n disclosed by both experimental results and DFT calculations.

74 ROESY and DFT studies, aided by crystal structures of carboxylic a

75 Angle-resolved photoemission spectra and DFT calculations show that a degeneracy at the Gamma poi

76 , cyclic voltammetry, mass spectrometry, and DFT calculations.

77 the P atom, using muon spin spectroscopy and DFT calculations.

78 ed via fluorescence and NMR spectroscopy and DFT calculations.

79 ID magnetometry, Mossbauer spectroscopy, and DFT calculations reveal that (P(6)ArC)Fe(2)(mu-H) has a

80 Cy5B, transient-absorption spectroscopy, and DFT modeling on a range of cyanine dyes, herein we show

81 The crystal structures and DFT calculations support that force-induced perturbation

82 Optical studies and DFT calculations show that the Pb-I bond length elongati

83 Experimental studies and DFT calculations suggest that the reaction proceeds via

84 spectroscopy, (57)Fe Mossbauer studies, and DFT calculations.

85 easurements, deuterium labeling studies, and DFT computations were conducted and, together, strongly

86 vestigations included experimental study and DFT calculations, and various symmetric and unsymmetric

87 We report herein synthetic and DFT investigations of palladium-catalyzed ligand-control

88 scence spectroscopy, cyclic voltammetry, and DFT calculations.

89 We do this by combining lab work and DFT calculations.

90 nd DOSY NMR studies, XRD analyses as well as DFT calculations on a sulfoximinoyl-substituted model sy

91 docking and quantum-chemical calculations at DFT level.

92 The simple anti-aufbau DFT approach for estimating singlet excited state aromat

93 Quantum-based DFT calculations on these systems offer insights into th

94 here employ density functional theory-based (DFT-b) tight binding and funnel metadynamics to advance

95 roken-symmetry density functional theory (BS-DFT) calculations and Heisenberg-Dirac-van Vleck (HDvV)

96 cked; this surprising result is confirmed by DFT-simulated UV-vis spectra.

97 PL decay kinetics corroborated by DFT calculations reveal a complex emission mechanism inv

98 n spectrum of dG(N2-H)(.) is corroborated by DFT studies, and anti- and syn-dG(N2-H)(.) are resolved

99 ns-influence in 2-U(PN)NMes were examined by DFT and natural bonding orbital analysis.

100 m the E(4)(2H)* ENDOR results as extended by DFT computations include (i) the Mo-site participates ne

101 tive bond activation have been identified by DFT and DLPNO-CCSD(T) calculations.

102 ed molecular complex have been identified by DFT.

103 ar recognition has also been investigated by DFT calculations, which suggest that the 2:1 binding sto

104 well with the value of 99.6 meV obtained by DFT.

105 As predicted by DFT calculations, our strategy capitalizes on the format

106 99:1 er, up to ~60:40 dr) is rationalized by DFT calculations.

107 Experimental results are supported by DFT calculations which also reveal the corresponding 1,3

108 Supported by DFT calculations, it is shown that crystalline CuOx reve

109 These findings are supported by DFT calculations, which show the driving force and final

110 chanism for the cyclization was supported by DFT calculations.

111 e rate-limiting step, which was supported by DFT calculations.

112 The mechanism has been uncovered by DFT calculations.

113 Combined DFT calculations and experimental observations revealed

114 styrene, as obtained through a comprehensive DFT (omega-B97XD and M06) study.

115 The experimental and computational (DFT) studies reveal that the pendent olefin does not onl

116 rd a unification of VB theory and conceptual DFT.

117 we have used open-shell dispersion-corrected DFT calculations, quasi-classical dynamics calculations,

118 Corresponding DFT calculations suggest appreciable spin leakage onto t

119 mplementing these results with corresponding DFT computations.

120 The robustness of Delta-DFT is highlighted by correcting "on the fly" DFT-based

121 to a standard DFT calculation, termed Delta-DFT ) significantly reduces the amount of training data

122 We conclude, therefore, that Delta-DFT facilitates running gas-phase MD simulations with qu

123 Time-dependent DFT vibronic calculations in toluene show that ion pairi

124 functional theory plus many-body dispersion (DFT + MBD) data; its accuracy is demonstrated for the ex

125 ble theoretical approaches such as dynamical DFT techniques and the recently developed Graph Theory.

126 ensity functional theory-molecular dynamics (DFT-MD) simulations of SCN(-) near the neutral alpha-Al(

127 ensity-functional-theory molecular-dynamics (DFT-MD) simulations.

128 To explain this dual emission, DFT calculations were carried out along with fluorescenc

129 riants have been established by detailed EPR/DFT analyses.

130 FT is highlighted by correcting "on the fly" DFT-based molecular dynamics (MD) simulations of resorci

131 g to calculate coupled-cluster energies from DFT densities, reaching quantum chemical accuracy (error

132 ment with the 1.65 eV band gap obtained from DFT calculations.

133 photolabile intermediates with support from DFT calculations.

134 nitio potential energy surface of water from DFT calculations using the Strongly Constrained and Appr

135 Furthermore, DFT calculations suggest that both NaSbTe(2) and NaBiTe(

136 Furthermore, DFT electronic structure calculations are used to comput

137 with the help of a recently developed hybrid DFT/parametric method, DU8+, and revised the structures

138 ration (TR-vSFG) spectroscopy with ab initio DFT-based molecular dynamics simulations (AIMD/DFT-MD) t

139 stic analysis (isolation of an intermediate, DFT studies, activation strain analysis).

140 lculate NMR chemical shifts using high-level DFT when the conformational space of a metabolite is ext

141 Moreover, DFT calculation demonstrates that Co and Cu nanopores ex

142 Moreover, DFT calculations (omegaB97XD/6-311+G**) predict that inc

143 sity functional theory (DFT) and nonperiodic DFT calculations are deployed to determine the origin of

144 On the basis of DFT calculations, a mechanism involving a concerted 1,4-

145 Using a combination of DFT and FTIR, we also provide a hypothesis for the chemi

146 molecules using any available combination of DFT theory, solvent model, and NMR-active nuclei, using

147 The study is mainly based on comparison of DFT-calculated (2,3) J(CH) values with experimental ones

148 (4) ](9-) tetrahedra is analyzed by means of DFT calculations.

149 nce UV-Vis spectroscopy, with the support of DFT calculations and advanced EXAFS wavelet transform an

150 Based on DFT calculations, it was found that spin density, transi

151 sm is proposed for this cyclization based on DFT calculations.

152 Mechanistic insight based on DFT data, as well as cyclic voltammetry and NMR spectros

153 Based on DFT models, we propose an alternative mechanism that beg

154 Periodic DFT and electronic structure analyses revealed weak C-H-

155 ch were neglected/oversimplified in previous DFT calculations, play crucial roles, and including thei

156 tal data, our complementary first-principles DFT calculations predict lower work function for the Au/

157 as been explored in great detail by using QM(DFT)/MM and multireference wave function methods.

158 Consistent with the CTR results, DFT calculations indicate the Pb binding energy at the E

159 anoscale surface chemistry, surface science, DFT, adsorption calorimetry, and in situ XRD and TEM to

160 In Kohn-Sham DFT simulations, the balance between accuracy and comput

161 high as 63 kJ mol(-1) in DMSO-d(6) solution (DFT prediction for a model compound in the vacuum: 90-10

162 Some of the most energetically stable DFT structures are found to match well with experimental

163 (learning only the correction to a standard DFT calculation, termed Delta-DFT ) significantly reduce

164 metries and conformer changes where standard DFT fails.

165 learning model in conjunction with standard DFT methods.

166 Static DFT calculations also identified an eta(2)-coordinated b

167 sing both Zerner's INDO semiempirical and TD-DFT calculations, this spectroscopic behavior is attribu

168 utadiyne-linked analogue, as predicted by TD-DFT calculations.

169 ippert-Mataga model) and computationally (TD-DFT calculations), the pronounced charge transfer charac

170 time-dependent density functional theory (TD-DFT).

171 The DFT model suggested significant surface restructuring of

172 The DFT studies also support the significant bathochromic sh

173 The DFT studies revealed that macrocycles adopt a highly fol

174 At the DFT (B3LYP), CCSD(T), and CASPT2 levels of theory, the m

175 face reactivity of different Au sites in the DFT model.

176 tions and NMR experiments, together with the DFT calculations, a possible catalytic cycle was propose

177 , and cyclic voltammetry data along with the DFT computations of the 2-Pr(Ph) complex unambiguously c

178 spectroscopy, and density functional theory (DFT) analyses reveal that the concave surface of nanopor

179 First-principles density functional theory (DFT) analysis of the phonon spectrum uncovers the presen

180 In all cases, density functional theory (DFT) and higher-level methods for electronic structure d

181 Density functional theory (DFT) and model calculations reveal that the observed enh

182 ls, studied using density functional theory (DFT) and molecular dynamics (MD), which are the widely u

183 Density functional theory (DFT) and natural bond orbital (NBO) calculations support

184 olarized periodic density functional theory (DFT) and nonperiodic DFT calculations are deployed to de

185 se reactions with density functional theory (DFT) and show that they involve ambimodal [6+4]/[4+2] tr

186 A density functional theory (DFT) approach was utilized and the effect of heteroatoms

187 a grand canonical density functional theory (DFT) approach.

188 ron spectroscopy, density functional theory (DFT) calculation, and temperature-programmed reactions,

189 rmed by employing density functional theory (DFT) calculations (B3LYP-D3(SMD)/6-311++G**//B3LYP-D3/6-

190 see text], using density functional theory (DFT) calculations and machine learning methods to determ

191 Density functional theory (DFT) calculations are used to validate the pK(a)(LAC-MeC

192 perform automated density functional theory (DFT) calculations at the M06-2X/def2-TZVP level of theor

193 fluorescence, and density functional theory (DFT) calculations have been used to decipher the formati

194 Density functional theory (DFT) calculations indicate an indirect-direct band-gap c

195 the reaction and density functional theory (DFT) calculations indicate that the final fate of the he

196 Density functional theory (DFT) calculations indicate that, in addition to the four

197 Density functional theory (DFT) calculations of the electronic structures reveal th

198 Density functional theory (DFT) calculations of the selectivity determining transit

199 Density functional theory (DFT) calculations predict that the oxidation potentials

200 h we propose from density functional theory (DFT) calculations predisposes the copper active site for

201 tigation based on density functional theory (DFT) calculations provided details about the origins of

202 Density functional theory (DFT) calculations reveal that the C/MoS(2) interface fav

203 Density functional theory (DFT) calculations reveal that the coordination of Cu wit

204 pectroscopies and density functional theory (DFT) calculations reveal the effect of Rh-Co bimetallic

205 ate structure and density functional theory (DFT) calculations revealed that the Si=C bonds are invol

206 Moreover, density-functional theory (DFT) calculations revealed the stabilization of the key

207 Density functional theory (DFT) calculations show that all three clathrates are ene

208 ling, as previous density functional theory (DFT) calculations showed that all the possible structure

209 Density functional theory (DFT) calculations showed that approximately half of the

210 Furthermore, density functional theory (DFT) calculations suggest PL transitions arise from defe

211 Density functional theory (DFT) calculations suggest similar energies for the two t

212 n experiments and density functional theory (DFT) calculations support the results obtained from fluo

213 udy, we first use density functional theory (DFT) calculations to clarify the mechanism of CO(2) stor

214 spectroscopy, and density functional theory (DFT) calculations to elucidate the catalytically active

215 this work, we use density functional theory (DFT) calculations to examine the electronic properties o

216 acterizations and density functional theory (DFT) calculations to reveal the origin of the high produ

217 carried out using density functional theory (DFT) calculations using the B3LYP functional and the 6-3

218 c experiments and density functional theory (DFT) calculations were conducted.

219 Density functional theory (DFT) calculations were performed on the stability of int

220 Density functional theory (DFT) calculations were performed to elucidate the reacti

221 nd tetra-adducts, density functional theory (DFT) calculations were performed to estimate the relativ

222 Density functional theory (DFT) calculations were performed to explain the reactivi

223 Density functional theory (DFT) calculations were used to help in understanding the

224 cal measurements, density functional theory (DFT) calculations, and synchrotron-based near ambient X-

225 Supported by density functional theory (DFT) calculations, redox disproportionation forms [Cu(II

226 in agreement with density-functional theory (DFT) calculations, shows continuous red-shifts as the ad

227 perature NMR, and density functional theory (DFT) calculations, support assignment of an open-shell s

228 Combined with density functional theory (DFT) calculations, the results demonstrate that propene

229 Using ab initio density functional theory (DFT) calculations, we conclude that the dynamic band str

230 nvestigations and density functional theory (DFT) calculations, we could verify the so-far-undescribe

231 With the aid of density functional theory (DFT) calculations, we determined that the electron-defic

232 compared with the density functional theory (DFT) calculations.

233 ily reproduced by density functional theory (DFT) calculations.

234 y rationalized by density functional theory (DFT) calculations.

235 ere modeled using density functional theory (DFT) calculations.

236 ion analysis, and density functional theory (DFT) calculations.

237 h deviations with Density Functional Theory (DFT) calculations.

238 d simulations and density functional theory (DFT) calculations.

239 the flask" and by density functional theory (DFT) calculations.

240 f inhibitors, and density functional theory (DFT) calculations.

241 measurements and density functional theory (DFT) calculations.

242 tion coupled with density functional theory (DFT) calculations.

243 measurements, and density functional theory (DFT) calculations.

244 a method by which density functional theory (DFT) can be used to quantify photoinduced adsorption pro

245 A density functional theory (DFT) computational analysis, using the omegaB97X-D funct

246 pectroscopic, and density functional theory (DFT) computational studies reveal different electronic s

247 Density functional theory (DFT) computations were exploited to decipher the key mec

248 n microscopy, and density functional theory (DFT) identify two structural phases at 78 and 300 K.

249 Kohn-Sham density functional theory (DFT) is a standard tool in most branches of chemistry, b

250 Density functional theory (DFT) is the standard formalism to study the electronic s

251 Here, density functional theory (DFT) is used to investigate the interaction of uranium w

252 rformed using the density functional theory (DFT) method and high-level calculations.

253 spectroscopy and density functional theory (DFT) modeling, targeting methanol formation from CO(2)/H

254 Density-functional theory (DFT) optimized orbital and stereochemical analyses shed

255 Density functional theory (DFT) showed water has minor effects on the reaction ther

256 cterizations, and density functional theory (DFT) simulations reveal that the introduction of atomic-

257 Density functional theory (DFT) simulations unveil the crucial role of the initial

258 alone by RRDE and density functional theory (DFT) studies led to the conclusion that it is a powerful

259 Density functional theory (DFT) studies support the experimental observations.

260 voltammetry, and density functional theory (DFT) studies.

261 A density functional theory (DFT) study of the mechanistic pathway has shown that the

262 tips assisted by density functional theory (DFT) the structure and local symmetry of each prototypic

263 ort properties by density functional theory (DFT) to compare with the experimental data.

264 we have employed density functional theory (DFT) to develop a more complete understanding of these p

265 s developed using density functional theory (DFT) to potentially predict the titanium oxides formed a

266 roscopy (AFM) and density functional theory (DFT) to resolve [Formula: see text] adsorption on the ru

267 trochemistry, and density functional theory (DFT) to uncover intrinsic properties of the active cente

268 simulations using density functional theory (DFT), enabling the assignment of all intramolecular vibr

269 ion, by employing density functional theory (DFT), insights into the various vibrational states dicta

270 informative are a density functional theory (DFT)-based chemical shift tensor analysis of the alkylid

271 trate that common density functional theory (DFT)-based local reactivity descriptors can essentially

272 Our density functional theory (DFT)-based quantum mechanics/molecular mechanics (QM/MM)

273 oscopy (STS), and density functional theory (DFT).

274 is performed with density functional theory (DFT, e.g., B3LYP, M06-2X) and MP2 geometry optimizations

275 c pathways thus far only conjectured through DFT calculations.

276 ons of the starting silanes obtained through DFT calculations, along with the isolation and character

277 ectronically asymmetric systems only through DFT studies or by examination of model studies.

278 ng polyene and could be rationalized through DFT calculations.

279 According to DFT calculations, Li/TM mixing and phase transition were

280 pectroscopy; and discrete Fourier transform (DFT) analysis with ab initio molecular dynamics (MD) liq

281 conductor saturable absorber mirror using TS-DFT.

282 Using DFT and TDDFT calculations, we find that the double-[4]h

283 Using DFT calculations, we found that the fragments are both l

284 stability of phases are also discussed using DFT simulations.

285 Structural optimization using DFT reveals that the complexes fit inside the channel an

286 A computational modeling study using DFT methods allowed rationalizing this change of perisel

287 cyclopropane ring, have been scrutinized via DFT calculations.

288 A detailed survey via DFT calculations assessed a number of different possibil

289 plied to characterize complexes 2-5, whereas DFT studies have been used to help explain the bonding a

290 -C protonation at the nacnac subunits, which DFT calculations show lowers the barrier for reductive H

291 wed tuning of the polymerization rate, while DFT calculations helped elucidate crucial intermolecular

292 studies under CO(2), (13)CO(2), and CO with DFT disclosed that 1((I)) reacts with CO(2) to form the

293 opy and cyclovoltammetry in combination with DFT calculations to get a deeper understanding of homoco

294 ling spectroscopy (STS), in combination with DFT calculations, which reveals a low electronic gap of

295 cules in a frozen glass, in combination with DFT/MRCI calculations, show that (sigma, B p)->(pai, B p

296 ced EPR and ENDOR spectroscopy combined with DFT calculations to determine the electronic structure o

297 w that machine learning tools, combined with DFT calculations, can provide a computationally efficien

298 kinetic isotope effects in conjunction with DFT-based analysis support a dehydrogenation mechanism i

299 ffords the solvation numbers consistent with DFT computations.

300 proach combining EPR/ENDOR spectroscopy with DFT-calculated magnetic resonance parameters.