ライフサイエンスコーパス: ab initio calculation

1 also energetically favored processes in the ab initio calculation.

2 ion electron microscopy, and also studied by ab-initio calculation.

3 gated by using density functional theory and ab initio calculations.

4 series of imines was examined via high-level ab initio calculations.

5 opic data agree extremely well with previous ab initio calculations.

6 racterized by photoelectron spectroscopy and ab initio calculations.

7 th vanadate are systematically elucidated by ab initio calculations.

8 All reaction pathways have been supported by ab initio calculations.

9 ilayer optical modelling and first-principle ab initio calculations.

10 ilver, which are in excellent agreement with ab initio calculations.

11 -3-[(13)C]methoxy-4-methoxybenzoic acid, and ab initio calculations.

12 llic state at ~19 GPa, which is confirmed by ab initio calculations.

13 s by a wide range of physical techniques and ab initio calculations.

14 e of the trinuclear complex was deduced from ab initio calculations.

15 3CN-D2O, fluorescence spectroscopy, LFP, and ab initio calculations.

16 salt toward reduction was investigated using ab initio calculations.

17 d by N(2)(AA)-doping, which was confirmed by ab initio calculations.

18 closely related SMMs has been obtained using ab initio calculations.

19 racterized by photoelectron spectroscopy and ab initio calculations.

20 such combination of MD simulations with ROA ab initio calculations.

21 first solvation shell are in agreement with ab initio calculations.

22 al reactivity, collisional dissociation, and ab initio calculations.

23 This chemistry is now being modeled by ab initio calculations.

24 and comparison with complementary high level ab initio calculations.

25 vestigated by photoelectron spectroscopy and ab initio calculations.

26 investigated with infrared spectroscopy and ab initio calculations.

27 kcal.mol(-1), a result that is supported by ab initio calculations.

28 mbination of crystallographic structures and ab initio calculations.

29 rmation of (R)-5a as determined by gas-phase ab initio calculations.

30 er poses a stringent test of the accuracy of ab initio calculations.

31 rgies of these complexes are determined from ab initio calculations.

32 troscopy as well as by high-level correlated ab initio calculations.

33 ferences between the two were estimated from ab initio calculations.

34 hanism with low energy barriers revealed via ab initio calculations.

35 els using crystallography, spectroscopy, and ab initio calculations.

36 ydrogen bonding feasibility was confirmed by ab initio calculations.

37 water molecules with the help of high-level ab initio calculations.

38 were analyzed biochemically and by means of ab initio calculations.

39 ing X-ray absorption spectroscopy (XAS) with ab initio calculations.

40 rfect cancellation, which is corroborated by ab initio calculations.

41 racterized by photoelectron spectroscopy and ab initio calculations.

42 docking, molecular dynamics simulations, and ab initio calculations.

43 r supported by IR-MS action spectroscopy and ab initio calculations.

44 copies, neutron scattering, calorimetry, and ab initio calculations.

45 by high-resolution photoelectron imaging and ab initio calculations.

46 ination of X-ray absorption spectroscopy and ab initio calculations.

47 t with experimental data and results of full ab initio calculations.

48 are several orders of magnitude faster than ab initio calculations.

49 e explained by an intuitive model, backed by ab initio calculations.

50 a using multiple experimental techniques and ab-initio calculations.

51 udies are in contradiction with more precise ab-initio calculations.

52 echniques under high-pressure conditions and ab-initio calculations.

53 ems by means of continuum, tight-binding and ab-initio calculations.

54 using the Boltzmann transport framework and ab-initio calculations.

55 interfaces, in agreement with predictions of ab-initio calculations.

56 ructures from linear carbyne, we identify by ab initio calculations a new carbon allotrope in R3m (D(

57 In this paper we predict by means of ab initio calculations a new phase of Bi which is a topo

58 We here identify by ab initio calculations a new type of three-dimensional (

59 atalysis agrees with a prior prediction from ab initio calculations, according to which Li+ complexat

60 Our ab initio calculations allow deep microscopic insight in

61 Moreover, ab initio calculations also underline the role of substr

62 On the basis of ab initio calculations, an alternative reaction mechanis

63 Ab initio calculation and soft X-ray absorption spectros

64 We show how ab initio calculations and coarse-grained modeling can a

65 Combined ab initio calculations and detailed magnetization dynami

66 That PES, based on gas-phase ab initio calculations and experimental kinetic isotope

67 This destabilizing effect is supported by ab initio calculations and experimentally by a normalize

68 ments, X-ray photoelectron spectroscopy, and ab initio calculations and found that oxygen vacancy mig

69 Here we predict by ab initio calculations and further confirm using various

70 c cluster" Au(20)(SR)(16) is predicted using ab initio calculations and global-minimum searches.

71 Ab initio calculations and molecular dynamics simulation

72 Ab initio calculations and molecular dynamics simulation

73 This was qualified and quantified using ab initio calculations and NBO analyses.

74 chemical bonding of B16- were studied using ab initio calculations and photoelectron spectroscopy.

75 ity, which is understood by a combination of ab initio calculations and spectroscopic measurements.

76 The results obtained from ab initio calculations and synchrotron XPS measurements

77 that accounts for uncertainties not only in ab initio calculations and thermodynamic models but also

78 Here we propose via ab-initio calculation and effective model that a novel s

79 thresholds for different cluster sizes, new ab initio calculations are carried out on the clusters f

80 Photoelectron spectroscopy (PES) and ab initio calculations are combined to investigate the e

81 Atomistic ab initio calculations are conducted to analyze the anis

82 ization, physical property measurements, and ab initio calculations are described.

83 active space self-consistent field (CASSCF) ab initio calculations are implemented to investigate th

84 Accurate ab initio calculations are performed for both linear and

85 Ab initio calculations are reported for the reaction of

86 of the delta(22) which the present level of ab initio calculations are unable to reproduce.

87 ed ion-dip spectroscopy coupled with DFT and ab initio calculations are used to establish the intrins

88 Ab initio calculations are used to examine the energetic

89 id-state (19)F NMR spectroscopy supported by ab initio calculations are used to solve the structures

90 aberration-corrected electron microscopy and ab initio calculations are utilized to accurately identi

91 osium(III) complexes computed via high-level ab initio calculations are very well reproduced by our e

92 alization-reionization mass spectrometry and ab initio calculations at high levels of theory.

93 this article, we have carried out extensive ab initio calculations at the B3LYP/6-31G level that not

94 Ab initio calculations at the equation-of-motion coupled

95 re we present a potential function, based on ab initio calculations at the full configuration interac

96 Ab initio calculations at the G2, G3, and CBS-Q levels o

97 results obtained are in good agreement with ab initio calculations at the G3 level.

98 previous studies give good correlations with ab initio calculations at the Hartree-Fock 6-31+g(d) lev

99 The proposed mechanism is well supported by ab initio calculations at the MP2/6-31+G* level with Ahl

100 Ab initio calculations at the MP2/6-311+G-(2d,p) level u

101 Ab initio calculations at the MP2/cc-pVTZ level show tha

102 High level ab initio calculations at the MP2/cc-pVTZ, CCSD(T)/cc-pV

103 bly magic nature, which is also predicted by ab initio calculations based on chiral effective-field t

104 S) measurements with the predictive power of ab initio calculations based on density functional theor

105 Here, we use ab initio calculations based on density functional theor

106 e subsequent crystallographic anisotropy via ab-initio calculations based on density functional theor

107 lar, using a combination of state-of-the-art ab-initio calculations based on hybrid density functiona

108 undred homo/heterochiral (THFA)(2) minima in ab initio calculations but also to evaluate the energeti

109 Moreover, detailed ab initio calculations cannot identify any (energeticall

110 WSe2 samples were synthesized and ab-initio calculations carried out.

111 Rotational spectroscopy and ab initio calculations confirm that both molecules are l

112 Ab initio calculations confirmed the stability of these

113 Corroborating ab initio calculations definitively rule out a dominant

114 etermined by combined (1)H NMR, Hartree-Fock ab initio calculations, DFT, and empirical modeling of v

115 by the chemical shift tensor obtained by the ab initio calculation for the former model.

116 We report new parameter sets derived from ab initio calculations for benzene, phenol, and indole t

117 troscopy and X-ray diffraction combined with ab initio calculations for Fe(2)O(3) revealing the destr

118 has prevented the use of techniques based on ab initio calculations for high-throughput computational

119 -Oxd)(n)-OBn is similar from n = 2 to n = 6; ab initio calculations for the n = 1 case provide physic

120 Ab initio calculations further probed the electronic str

121 Finally, ab initio calculations gave an explanation for the obser

122 High level ab initio calculations have been applied to the estimati

123 rence Raman and FTIR studies complemented by ab initio calculations have been applied to the transiti

124 High-level ab initio calculations have been performed on the exo an

125 y physicists and materials scientists, while ab initio calculations have been playing a major role in

126 While ab initio calculations have provided insight into micros

127 ntegrated approach of CE and high-throughput ab initio calculations (HT) applicable to the full range

128 High-level ab initio calculations identified a 'roaming-type' saddl

129 Ab initio calculations identify a number of materials th

130 Correspondingly, ab initio calculations identify covalently bonded propel

131 Our ab initio calculations identify new exothermic reactions

132 Our ab initio calculations identify softer bonding in the te

133 easured binding energy is 13.4 kcal/mol, and ab initio calculations identify two T-shaped isomers wit

134 X-ray crystallography, NMR spectroscopy, and ab initio calculations in an attempt to define the roles

135 duced using molecular mechanics augmented by ab initio calculations in order to better assess pi-pi i

136 r beta-sheet amide groups are polarized, the ab initio calculations in our model indicate a cooperati

137 t half of that obtained from single-particle ab initio calculations in the ferromagnetic ground state

138 ore cannot be characterized using high-level ab initio calculations in the gas phase.

139 Ab initio calculations indicate a weak anisotropy in the

140 Density functional theory and ab initio calculations indicate that nucleophiles can si

141 Ab initio calculations indicate that the deviation is an

142 Ab initio calculations indicate that the differences in

143 Ab initio calculations indicate that the meso form is sl

144 Ab initio calculations indicate that the most likely pat

145 Ab initio calculations indicate that this difference ari

146 However, poor scaling often renders direct ab initio calculations intractable for large or complex

147 Here, data from the AFLOW repository for ab initio calculations is combined with Quantitative Mat

148 Ab initio calculations link this substrate-dependent beh

149 single isotope are insufficient to constrain ab initio calculations, making the kinetic isotope effec

150 Here we demonstrate by using ab initio calculations, nuclear magnetic resonance, and

151 erturbative formulation that facilitates the ab initio calculation of alignment probabilities under a

152 al formulation will help further advance the ab initio calculation of alignment probabilities under b

153 Here we describe an ab initio calculation of alpha-alpha scattering that use

154 at support diatropic ring currents: explicit ab initio calculation of magnetic response predicts the

155 advances would allow the quantum mechanical ab initio calculation of the molecular energy of peptide

156 Here, we theoretically dissect the ab initio calculation of the probability of a given sequ

157 Ab initio calculation of the spin dynamics reveals that

158 onfirmed using [4-(13)C]-8-nitroxanthine and ab initio calculation of the vibrational modes.

159 ring as a reference geometry, and employing ab initio calculations of energy profiles along lower-sy

160 The best fits of the XAFS data, using ab initio calculations of FEFF theory, show that the maj

161 lying microscopic mechanisms are explored by ab initio calculations of fluorinated and hydrogenated d

162 tal-organic framework CPO-27-Mg (Mg-MOF-74), ab initio calculations of Gibbs free energies of adsorpt

163 Ab initio calculations of heterolytic bond dissociation

164 In this work, we present ab initio calculations of hot electrons in gallium arsen

165 ough our experimental approach combined with ab initio calculations of localized electrons and dielec

166 10,0) nanotubes have been simulated based on ab initio calculations of model systems.

167 On the basis of ab initio calculations of oxygen vacancy formation incor

168 Ab initio calculations of spin dynamics demonstrate that

169 Here we present fully ab initio calculations of the dielectric properties of r

170 results were modeled and correlated through ab initio calculations of the electrostatic properties o

171 nds in activation energies are reproduced by ab initio calculations of the independently optimized si

172 Ab initio calculations of the interfacial energy and mod

173 ole, and 6-fluoroindole, along with accurate ab initio calculations of the IPs for these and 20 relat

174 Ab initio calculations of the isotropic shielding and op

175 We present ab initio calculations of the phase diagram of liquid CO

176 le the experimental results are supported by ab initio calculations of the potential energy curves as

177 ated by combining the NOSE measurements with ab initio calculations of the predicted molecular nonlin

178 Ab initio calculations of the putative keteniminium inte

179 We report ab initio calculations of the spin splitting of the uppe

180 Moreover, sophisticated ab initio calculations of the structure and fundamental

181 The theory, modeling, and ab initio calculations of these optically excited states

182 rmined, which is similar to that obtained in ab initio calculations of zeolite HY-like clusters; this

183 Our ab initio calculations on gold nucleation suggest that t

184 ngle-resolved photoemission spectroscopy and ab initio calculations on rare-earth half-Heusler compou

185 rom replacement of Sr by Ba are supported by ab initio calculations on Sr(2)CoO(2)Cu(2)S(2) and Ba(2)

186 The results are interpreted with the aid of ab initio calculations on the reaction pathways and stat

187 distribution function analysis combined with ab initio calculations on the specific hydrated surface

188 Combined with ab initio calculation, our results show that TaIrTe4 is

189 MM-GBSA and ab initio calculations performed on model systems sugges

190 We here predict by ab initio calculations phonon-mediated high-T c supercon

191 and E222 with Density Functional Theory and ab initio calculations placed in the x-ray geometry and

192 Modern ab initio calculations predict ionic and superionic stat

193 High-level ab initio calculations predict specific NO Lambda double

194 However, these ab initio calculations predict that (SiO)4 and (SiS)4 bo

195 Ab initio calculations predict that the dominant magneti

196 High-level ab initio calculations predict too large of an energy di

197 Ab initio calculations predict toroidal magnetic moments

198 Ab initio calculations provide further insight into the

199 High-level ab initio calculations provided structural parameters an

200 Here, an ab initio calculation reinforces the expectation that a

201 Ab initio calculations reveal an intercalation-type dopi

202 Ab initio calculations reveal more axial g tensors as we

203 Moreover, our ab initio calculations reveal that plasmons of monolayer

204 esults of magnetostructural correlations and ab initio calculations reveal that the deciding factor f

205 Ab initio calculations reveal that the increased interla

206 Extensive ab initio calculations reveal that the measured spectros

207 Ab initio calculations reveal that the primary assumptio

208 Complementary ab initio calculations reveal that these materials have

209 Ab initio calculations reveal the direction of the magne

210 Our ab initio calculations reveal two extreme atomic-physics

211 Our observations, together with ab initio calculations, reveal that this evolution of in

212 Ab initio calculations revealed that the charge-reduced

213 NMR studies in conjunction with ab initio calculations revealed unexpected conformationa

214 ew femtoseconds duration (by measurement and ab initio calculation) reveals the feasibility of dielec

215 roscopy/spectroscopy (STM/S) corroborated by ab initio calculations, reveals the atomistic details of

216 High-level ab initio calculations show excellent agreement with all

217 Ab initio calculations show that coupling is achieved vi

218 Control experiments and ab initio calculations show that high conductances are a

219 Ab initio calculations show that the cluster features a

220 Ab initio calculations show that the highest occupied mo

221 Ab initio calculations show that the perfect TiS3 monola

222 Ab initio calculations show that the SWSNTs are locally

223 Ab initio calculations show that there are two close-lyi

224 Ab-initio calculations show that sizable changes in Ferm

225 tion of the Boltzmann transport equation and ab initio calculations shows an excellent agreement with

226 pate esters was undertaken and compared with ab initio calculations, starting with the simplest sinap

227 Ab initio calculations suggest that carbon-fluorine bond

228 Ab initio calculations suggest that introduction of nitr

229 Ab initio calculations suggest that the isotopic signatu

230 Ab initio calculations suggest that this photomodulation

231 Furthermore, ab initio calculations suggest the structures of possibl

232 Multi-reference ab initio calculations suggest, instead, that intersyste

233 The experimental results, complemented by ab initio calculations, suggest a state-to-state vertica

234 Ab initio calculations support a more facile methyl migr

235 High-level ab initio calculations support the measured trend of rel

236 The ab initio calculations support the result of the phenome

237 lution of the diffusion equation, as well as ab initio calculations, support our interpretation.

238 A series of ab initio calculations supported this hypothesis.

239 Detailed ab initio calculations, supported by experimental data,

240 Rate coefficients were obtained from ab initio calculations, taking into account a diffusiona

241 n interactions were modeled with a series of ab initio calculations that characterized solute electro

242 We predict with ab initio calculations that cooperative polar A cation d

243 Here we report ab initio calculations that establish the melt line up t

244 ults are confirmed and interpreted utilizing ab initio calculations that have been carried out on a b

245 rface Fermi arcs, in good agreement with our ab initio calculations that have nontrivial topological

246 We present ab initio calculations that predict novel, energetically

247 The experiments agree with quantum ab initio calculations that predict that a red shift of

248 al results are in qualitative agreement with ab initio calculations that predict wavelike phonon hydr

249 The process is modelled by ab initio calculations that, without the use of a single

250 t on the experimental evidence, confirmed by ab initio calculations, that sulfur vacancies give rise

251 We demonstrate, with the support of ab-initio calculations, that layered InSe flakes sustain

252 work we examine with MP2 and Car-Parrinello ab initio calculations the actuation properties of a nov

253 concept is given by evidencing, by means of ab initio calculations, the ability of spiropyran/merocy

254 According to ab initio calculations, the DRM proceeds on Mo sites of

255 mperature scanning tunneling microscopy, and ab initio calculations, the underlying mechanism of the

256 In our measurements, supported by ab-initio calculations, the strength of interaction betw

257 According to ab initio calculations, these defect loops prevent large

258 pectroscopy, X-ray diffraction analysis, and ab initio calculations to analyze the consequences, the

259 gen atom is inside the cage, is predicted by ab initio calculations to be isolable at dry ice tempera

260 We have used ab initio calculations to compute all of the tensor elem

261 In our present work, we have used ab initio calculations to design two new building blocks

262 We performed ab initio calculations to determine the intra-HBN within

263 ed translational spectroscopy and high-level ab initio calculations to explore the highly debated thr

264 al method that combines machine learning and ab initio calculations to guide strain engineering where

265 c resonance spectroscopy in combination with ab initio calculations to investigate the nature of the

266 Here, we use sophisticated ab initio calculations to show that singlet fission in p

267 We combine experimental observations with ab initio calculations to study the reversible hydrogena

268 We use ab initio calculations together with crystallographic an

269 dark excitons are obtained and compared with ab initio calculations using the GW-BSE approach.

270 CASSCF/CASPT2/RASSI-SO ab initio calculations using the MOLCAS program package

271 The agreement with ab initio calculations validates our experimental time-g

272 By means of ab initio calculations we identify the preferential posi

273 Based on ab-initio calculations we interpret these emission lines

274 Based on ab initio calculations, we associate the origin of the p

275 Employing ab initio calculations, we demonstrate HOFAs in both the

276 Using circular dichroism spectroscopy and ab initio calculations, we establish that the P(fr) stat

277 lattice Monte Carlo techniques combined with ab initio calculations, we find that the beta-phase is s

278 Using time-resolved x-ray spectroscopy and ab initio calculations, we observed the formation of red

279 oying photoelectron imaging spectroscopy and ab initio calculations, we present experimental and theo

280 Using neutron scattering and ab initio calculations, we report here a mechanism of st

281 urements, empirical dynamic simulations, and ab initio calculations, we report structure changes acro

282 time-resolved photoelectron spectroscopy and ab initio calculations, we reveal the existence of a new

283 time-resolved photoelectron spectroscopy and ab initio calculations, we show that excitation at 400 a

284 Using high-level ab initio calculations, we show that N-O homolysis is th

285 Using ab-initio calculations, we assign the new infrared signa

286 Here, using ab-initio calculations, we show that at room and higher

287 A range of ab initio calculations were carried out on the axial and

288 Ab initio calculations were carried out to evaluate the

289 Ab initio calculations were carried out to help explain

290 Density functional theory and high-level ab initio calculations were carried out to understand th

291 High-level ab initio calculations were conducted to aid spectral as

292 ity functional theory (DFT) (B3LYP) and CCSD ab initio calculations were employed in a theoretical in

293 ublet states, in apparent contradiction with ab initio calculations, which predict a larger reactivit

294 We performed a series of ab initio calculations, which predicted that the simple

295 indicated rapid decomposition in oxygen, and ab initio calculations, which revealed an extraordinary

296 re obtained and interpreted with the help of ab initio calculations, which show that both species are

297 he experimental findings can be explained by ab initio calculations, which suggest that a Diels-Alder

298 s, analysis of the stable photoproducts, and ab initio calculations with density functional theory.

299 s involve computational studies ranging from ab initio calculations with implicit solvent models to a

300 15)N vectors agreed well with the results of ab initio calculations, with an rmsd of approximately 8