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 racterized by photoelectron spectroscopy and ab initio calculations.

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

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

6 3CN-D2O, fluorescence spectroscopy, LFP, and ab initio calculations.

7 salt toward reduction was investigated using ab initio calculations.

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

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

10 racterized by photoelectron spectroscopy and ab initio calculations.

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

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

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

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

15 and comparison with complementary high level ab initio calculations.

16 vestigated by photoelectron spectroscopy and ab initio calculations.

17 investigated with infrared spectroscopy and ab initio calculations.

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

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

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

21 mbination of crystallographic structures and ab initio calculations.

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

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

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

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

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

27 ns by hydrogen peroxide was investigated via ab initio calculations.

28 th the use of photoelectron spectroscopy and ab initio calculations.

29 e pattern of OH stretching fundamentals with ab initio calculations.

30 ng, molecular dynamics (MD) simulations, and ab initio calculations.

31 t avoids the problematic use of results from ab initio calculations.

32 f the anions were obtained and compared with ab initio calculations.

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

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

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

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

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

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

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

40 racterized by photoelectron spectroscopy and ab initio calculations.

41 th vanadate are systematically elucidated by ab initio calculations.

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

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

44 -3-[(13)C]methoxy-4-methoxybenzoic acid, and ab initio calculations.

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

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

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

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

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

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

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

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

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

54 High-level ab initio calculations addressing the ring-opening isome

55 Our ab initio calculations allow deep microscopic insight in

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

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

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

59 Combined ab initio calculations and detailed magnetization dynami

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

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

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

63 se conclusions are generally consistent with ab initio calculations and model studies on the non-prot

64 Ab initio calculations and molecular dynamics simulation

65 Ab initio calculations and molecular dynamics simulation

66 species as resident of the active site using ab initio calculations and molecular dynamics simulation

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

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

69 electron spectra and then compared them with ab initio calculations and the spectra of ClO3-, Na+SO3(

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

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

72 Molecular dynamics simulations, ab initio calculations, and wet chemistry experiments pr

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

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

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

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

77 Accurate ab initio calculations are performed for both linear and

78 Ab initio calculations are performed on simple intermole

79 Ab initio calculations are reported for the reaction of

80 Parameters from these ab initio calculations are transferred onto correspondin

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

82 Ab initio calculations are used to compare the abilities

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

84 Ab initio calculations are used to examine the energetic

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

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

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

88 Ab initio calculations at the (U)B3LYP/6-311+G(3df,2p)//

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

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

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

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

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

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

95 rogen and a carbonyl oxygen was evaluated by ab initio calculations at the MP2/6-311++G** level of th

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

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

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

99 Ab initio calculations at the MP4(SDTQ)/6-311G//MP2/6-31

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

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

102 High-level ab initio calculations based on extrapolating CCSD(T)/au

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

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

105 Ab initio calculations by QCISD(T)/6-311+G(3df,2p) provi

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

107 greement with those obtained from high-level ab initio calculations (CCSD(T)/cc-pVTZ).

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

109 Ab initio calculations confirmed the stability of these

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

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

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

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

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

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

116 Ab initio calculations further probed the electronic str

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

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

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

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

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

122 Rotational spectroscopy and ab initio calculations have been used to characterize th

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

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

125 Ab initio calculations identify a number of materials th

126 Correspondingly, ab initio calculations identify covalently bonded propel

127 Our ab initio calculations identify new exothermic reactions

128 Our ab initio calculations identify softer bonding in the te

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

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

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

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

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

134 Ab initio calculations indicate a weak anisotropy in the

135 Ab initio calculations indicate that the deviation is an

136 Ab initio calculations indicate that the differences in

137 Ab initio calculations indicate that the meso form is sl

138 Ab initio calculations indicate that the most likely pat

139 Ab initio calculations indicate that this difference ari

140 Ab initio calculations indicated that the two strained o

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

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

143 dicals are derived by means of the gas-phase ab initio calculations, justified estimates for ONNOH hy

144 Ab initio calculations link this substrate-dependent beh

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

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

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

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

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

150 Ab initio calculation of bulk properties of crystals wit

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

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

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

154 Here we report an ab initio calculation of the superconducting gaps in MgB

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

156 Ab initio calculations of an active-site mimic of D-ribu

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

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

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

160 Ab initio calculations of free energies are also reporte

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

162 Ab initio calculations of heterolytic bond dissociation

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

164 10,0) nanotubes have been simulated based on ab initio calculations of model systems.

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

166 Ab initio calculations of spin dynamics demonstrate that

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

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

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

170 Ab initio calculations of the interfacial energy and mod

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

172 Ab initio calculations of the isotropic shielding and op

173 field in this interaction was explored using ab initio calculations of the ligand structure and charg

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

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

176 Ab initio calculations of the putative keteniminium inte

177 We present ab initio calculations of the repulsive Coulomb barrier

178 Ab initio calculations of the rotational barriers are in

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

180 We have carried out ab initio calculations of the stability of nanodiamond a

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

182 Ab initio calculations of YAg, YCu and NiAl crystal defe

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

184 Ab initio calculations on 2-propanol with or without a h

185 Our ab initio calculations on gold nucleation suggest that t

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

187 eaction intermediate analogue and high level ab initio calculations on relevant enzymatic reaction mo

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

189 Semiempirical and ab initio calculations on the model compound 1-phenyl-2-

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

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

192 Ab initio calculations on these compounds showed that th

193 endence of the coupling energy obtained from ab initio calculations on tri-glycine in vacuo to obtain

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

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

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

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

198 Modern ab initio calculations predict ionic and superionic stat

199 Ab initio calculations predict LDA and LiTMP to form mix

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

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

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

203 Ab initio calculations predict toroidal magnetic moments

204 Comparisons with ab initio calculations provide detailed structural infor

205 Ab initio calculations provide further insight into the

206 High-level ab initio calculations provided structural parameters an

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

208 Ab initio calculations reproduce this number to within 1

209 Ab initio calculations reveal more axial g tensors as we

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

211 Ab initio calculations reveal that the increased interla

212 Ab initio calculations reveal that the primary assumptio

213 Ab initio calculations reveal the direction of the magne

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

215 Ab initio calculations revealed that the charge-reduced

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

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

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

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

220 Ab initio calculations show that coupling is achieved vi

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

222 Finally, the ab initio calculations show that in the cation radical o

223 Ab initio calculations show that the cluster features a

224 Ab initio calculations show that the highest occupied mo

225 Ab initio calculations show that the perfect TiS3 monola

226 Ab initio calculations show that the SWSNTs are locally

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

228 Our ab initio calculations show that, in the absence of any

229 The ab initio calculations showed that all of the MAl(6)(-)

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

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

232 Ab initio calculations suggest an additional electronic

233 Ab initio calculations suggest that carbon-fluorine bond

234 Ab initio calculations suggest that introduction of nitr

235 Ab initio calculations suggest that the indole nuclei of

236 Ab initio calculations suggest that the isotopic signatu

237 Furthermore, ab initio calculations suggest the structures of possibl

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

239 Ab initio calculations support a more facile methyl migr

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

241 The ab initio calculations support the result of the phenome

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

243 A series of ab initio calculations supported this hypothesis.

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

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

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

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

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

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

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

251 Here we report ab initio calculations that show that a certain class of

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

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

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

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

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

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

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

259 This observation is combined with ab initio calculations to demonstrate that it is the orb

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

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

262 Photoelectron spectroscopy is combined with ab initio calculations to elucidate the structure and ch

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

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

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

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

267 , suggesting that the routine application of ab initio calculations to the determination of (15)N CSA

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

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

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

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

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

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

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

275 Using ab initio calculations, we have studied the influence of

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

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

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

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

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

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

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

283 Ab initio calculations were carried out to help explain

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

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

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

287 Relativistic DFT and ab initio calculations were performed on all proposed mo

288 understand the nature of the glycine effect, ab initio calculations were performed on model compounds

289 Ab initio calculations were performed to determine the e

290 Ab initio calculations were performed to examine the for

291 Ab initio calculations were performed to substantiate th

292 This hypothesis is supported by the ab initio calculations which indicate that the CH interm

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