ライフサイエンスコーパス: calculation

1 d by the Shockley-Queisser detailed balanced calculation.

2 mains unclear how dopamine neurons make this calculation.

3 ependently confirmed by state-of-the-art DFT calculations.

4 igated using density functional theory (DFT) calculations.

5 for test and refinement of quantum chemical calculations.

6 rochemical measurements and first-principles calculations.

7 l chlorides (Mosher reagents), and DP4 + NMR calculations.

8 on, and in the gas phase by quantum-chemical calculations.

9 R and optical spectroscopy combined with DFT calculations.

10 ns of continuum, tight-binding and ab-initio calculations.

11 btained from density functional theory (DFT) calculations.

12 as not been investigated by quantum chemical calculations.

13 cience methods and density functional theory calculations.

14 utron scattering, calorimetry, and ab initio calculations.

15 Boltzmann transport framework and ab-initio calculations.

16 quantum-mechanical density functional theory calculations.

17 as well as by structure-based binding energy calculations.

18 ternary FeSexTe1-x, based on first principle calculations.

19 in full accordance with our first-principles calculations.

20 on microscopy analysis, and first-principles calculations.

21 ized by a combination of experiments and DFT calculations.

22 ectroscopy, and ab initio quantum-mechanical calculations.

23 pported by state-of-the-art quantum-chemical calculations.

24 owed by sequence design and energy landscape calculations.

25 pectroscopy, in combination with theoretical calculations.

26 re consistent with density functional theory calculations.

27 s have been determined with quantum chemical calculations.

28 ated by open-shell density functional theory calculations.

29 N-Lewis acids were explained by theoretical calculations.

30 antum mechanical (QM) and group contribution calculations.

31 nic structures have been elucidated with DFT calculations.

32 ectroscopy to validate the results of TD-DFT calculations.

33 idine catalyst which was rationalized by DFT calculations.

34 -principles density-functional and many-body calculations.

35 rientation relationship via first principles calculations.

36 by photoelectron spectroscopy and ab initio calculations.

37 re determined from density functional theory calculations.

38 anions H2CC- and D2CC- and quantum dynamics calculations.

39 orted by state-of-the-art quantum mechanical calculations.

40 eractions using Kohn-Sham density functional calculations.

41 d by IR-MS action spectroscopy and ab initio calculations.

42 y first-principles density functional theory calculations.

43 often insufficient statistics for downstream calculations.

44 says, and show remarkable agreement with the calculations.

45 On the basis of our power calculation, a sample size of 120 women was anticipated.

46 Based on the high-throughput calculation, a sandwich microstructure for PVDF-BaTiO3 n

47 nimize the variation in life cycle inventory calculations, a harmonized inventory data set including

48 the experimental results and analysis by DFT calculations, a mechanism involving two catalytic cycles

49 IOL power calculations according to the Holladay 2 formula differe

50 Our theoretical calculations allow us to explain the experimental observ

51 tion analysis combined with first-principles calculation allows us to determine that zone I displays

52 , we also show how a toxic equivalence (TEQ) calculation allows use of the qAOP to predict effects of

53 wo other properties are profiled in windowed calculation along the sequence: fold propensity, and net

54 ur predictions for 19 compounds using phonon calculations, among which 17 have noncentrosymmetric gro

55 l remains an important problem of addressing calculation an effect size and corresponding p-value for

56 Our formula calculation and fits to the previous experimental result

57 Sample size calculation and power estimation are essential component

58 ental findings are rationalized by transport calculations and also agree with recent "magic ratio rul

59 The results of DFT calculations and experiments with substituted styrenes i

60 are fully reproduced by both minimum energy calculations and finite temperature Monte Carlo simulati

61 ch is supported by density functional theory calculations and further confirmed by X-ray photoelectro

62 Density functional theory calculations and kinetic studies suggest the reaction is

63 According to our calculations and measurements, the intramolecular bindin

64 iCo magnets, which is confirmed by macrospin calculations and micromagnetic simulations.

65 l findings are supported by quantum chemical calculations and noncovalent interaction analysis.

66 ored through density functional theory (DFT) calculations and property measurements on LaScSi.

67 of hybrid periodic density functional theory calculations and spectroelectrochemical experiments eluc

68 unts for uncertainties not only in ab initio calculations and thermodynamic models but also in synthe

69 ained were confirmed by DFT quantum chemical calculations and X-ray analysis.

70 molecular dynamics simulations, CD response calculations, and experiments on an AT-sequence, we show

71 his reaction mechanism is confirmed from DFT calculations, and the simulated energy barrier and rate

72 re analyzed by EPR and NMR spectroscopy, DFT calculations, and X-ray crystallography.

73 characterized by NMR spectroscopy, HRMS, DFT calculations, and, in the case of 4a, by X-ray crystallo

74 Here, based on first-principles calculations, anisotropic Eliashberg theory, and angle-r

75 s were removed from the legend 'The last two calculations are discussed in the "Methods".

76 Quantum mechanical calculations are employed to investigate the mechanism a

77 In recent years, scaffold hopping calculations are increasingly carried out at the level o

78 First-principles theoretical calculations are of limited applicability due to the lar

79 endent photoluminescence experiments and DFT calculations are performed to investigate the luminescen

80 The rest of calculations are underway.

81 spectroscopy, and density functional theory calculations are used to determine structure/activity re

82 methods and density functional theory (DFT) calculations are used to determine the geometric and ele

83 erbal episodic memory, semantic fluency, and calculation as well as a measure of subjective memory ("

84 rature standard NH3-SCR, supplemented by DFT calculations, as strong evidence that the low-temperatur

85 The last calculation assumes EUC dissolved iron concentrations fr

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

87 investigated using density functional theory calculations at the M06-2X/6-311+G-(d,p)/M06-2X/6-31G-(d

88 hybrid quantum mechanics/molecular mechanics calculations at the mPW1N/6-311+G(2d,2p):FF99SB//mPW1N/6

89 terium labeling experiments, and theoretical calculations (B3LYP/6-31G**) identified 27 different rea

90 The theoretical calculation based on the first-order Born approximation

91 We evaluated the performance of free energy calculations based on molecular dynamics for the predict

92 of formation and enthalpies obtained from G4 calculations both find that the resonance stabilization

93 e improvements in MAOS and how computational calculations can be used as a predictive tool.

94 Thus, the mechanistic investigations and DFT calculations categorically rule out the possibility of i

95 in the generation of early DNA damage, a new calculation chain based on the Geant4-DNA toolkit was de

96 erovskite (pv) by ab initio lattice dynamics calculations combined with exact solution of linearized

97 of polar effects is supported by theoretical calculations conducted for the reactions of the two N-ox

98 Calculations confirm that van der Waals interactions pro

99 ination with density functional theory (DFT) calculations confirmed that triangulene keeps its free-m

100 agreement with experiments, first-principles calculation confirms the good stability and improved wet

101 Urea-unfolding experiments and MM/GBSA calculations converge in indicating a stabilization ener

102 sperger-Kassel-Marcus (RRKM)-master equation calculations correctly predict the direction of the tren

103 According to the presented model, each new calculation cycle begins with the correction of the comp

104 with first-principles and molecular dynamics calculations demonstrate the unique physical nature of t

105 m with theoretical density functional theory calculations, demonstrate that the non-haem metal not on

106 n measurements and density functional theory calculations, demonstrates consistently higher conductan

107 review, we highlight key challenges of these calculations, discuss some examples of these challenges,

108 oped for performing (13)C NMR chemical shift calculations employing density functional theory with th

109 erarchic data structure to avoid unnecessary calculation, especially for collision detection, allowin

110 Density functional theory-based transport calculations establish that the new contacts dramaticall

111 tallophilic interaction." Density-functional calculations estimate 35-43 kcal/mol binding energy, aki

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

113 Density functional calculations explain the observations on the identity an

114 ollowed by manual filtering, and free energy calculations (FEP).

115 Critical Intermediate calculation files provided as Tables S3 and S4.

116 We provide a model calculation for the two-dimensional electronic spectra o

117 input, based on direct comparison with NLPB calculations for available crystal structures.

118 ing of multivariate GWAS methods, (ii) power calculations for multivariate genetic studies, and (iii)

119 lity of the VRF intraocular lens (IOL) power calculation formula with well-known methods.

120 mpare the accuracy of intraocular lens (IOL) calculation formulas (Barrett Universal II, Haigis, Hoff

121 Calculations further reveal that both intermolecular wat

122 ls eligible for 2011 impact fee disbursement calculations generated an estimated $11.6 million in air

123 impact of each parameter on the precision of calculations had not been conducted.

124 opy (XAS)) coupled with advanced theoretical calculations has been applied for the unambiguous assign

125 tum chemical based density functional theory calculations have been performed and validated.

126 tion interaction (MRCI)-based multireference calculations have been performed to better understand th

127 Density functional theory calculations have been performed to provide mechanistic

128 Transition path-sampling (TPS) calculations have predicted femtosecond dynamic coupling

129 Our calculations highlight the role of differential distorti

130 In addition, our calculations identify the exciton absorption bands in tr

131 We perform a Smoluchowski-like calculation in a quasi-two-dimensional geometry, i.e., a

132 nsiderations are two key inputs to the value calculation in both communicators and receivers.

133 Our scheme is based on a two-step calculation in which a linear-response TDDFT calculation

134 oaches, and highlights the key role of these calculations in interpreting increasingly complex experi

135 as computational design based on DeltaDeltaG calculations in Rosetta.

136 eries through sophisticated quantum chemical calculations, in combination with (7) Li nuclear magneti

137 ysis without any ligand dissociation and DFT calculations indicate a concerted nucleophilic attack me

138 Our calculations indicate that both UQ and MQ have low redox

139 The calculations indicate that introduction of Fe dopants ch

140 Calculations indicate that it will take several decades

141 In addition, density functional theory calculations indicate that molybdenum disulfide with mod

142 Band structure calculations indicate that opposite band gap shift direc

143 First-principles calculations indicate that RSFs with different rotationa

144 Our calculations indicate that the Fermi surface is smeared

145 Density functional theory (DFT) calculations indicate that the key determining factor fo

146 DFT calculations indicate that the observed segregation depe

147 In addition, first-principles calculations indicate that this phase transition is driv

148 perimental results, supported by theoretical calculations, indicate that between 80 and 100% of the d

149 poor scaling often renders direct ab initio calculations intractable for large or complex systems.

150 rkably well with full-scale air-refractivity calculations involving over half a million atmospheric a

151 ate, and then a second linear-response TDDFT calculation is used to determine the spectrum of excitat

152 calculation in which a linear-response TDDFT calculation is used to generate orbitals perturbed by th

153 cts obtained by supercell density-functional calculations is presented and applied to bulk, surface,

154 uted Co3 O4 supplemented by first-principles calculations is reported to reveal the mechanism.

155 on and validation of the thermodynamic poise calculation itself.

156 Inclusion of dispersion effects in DFT calculations leads to improved agreement between experim

157 The method comes as an extension of the calculation methods (soliton gates) as they become possi

158 Limitations of calculation methods and the importance of high quality f

159 Calculations (mPW1PW91/cc-pVTZ//mPW1PW91/6-31G(d,p)) on

160 lecular dynamics simulations and free energy calculation of Activin-Like Kinase 2 (ALK2), we found th

161 After the calculation of annual incidence rates for the 2002-2012

162 hasizes the importance of effective post-hoc calculation of area sampled or use of methods that impli

163 al analysis included descriptive statistics, calculation of concordance, McNemar test results, and Co

164 n mass spectrometry (uHRMS) and based on the calculation of elemental formulas from accurate m/z valu

165 roblems with interpretation of this standard calculation of expected counts were discussed more than

166 Fast and automated calculation of FragFit renders it applicable for impleme

167 We show that the calculation of interdye distances, without taking into a

168 Here we show how a quantitative calculation of ionic radii for cations with spherically

169 This method enables the calculation of network parameters, such as propagation p

170 The remarkable agreement suggests that the calculation of other cationic attributes might be based

171 We used an approach akin to the calculation of population attributable risk to quantify

172 form method can generate large errors in the calculation of saliency information because it uses only

173 We devise an approach to calculation of scaling dimensions of generic operators d

174 uence datasets into subpopulations makes the calculation of subpopulation specific allele frequency p

175 The calculation of the complex formation constants in the po

176 dized glutathione (GSSG), and it enables the calculation of the GSH:GSSG ratios in human plasma and s

177 Calculation of the kinetic rate constants determining ea

178 Calculation of the rate constant (k) and activation ener

179 among MSM and non-MSM were compared through calculation of the relative risk and 95% confidence inte

180 Hemodynamic measurements and calculation of the valve effective orifice area were per

181 f excitons requires, as an initial step, the calculation of their spectra, which has been inaccessibl

182 els, in view of recent work by Ezawa; on the calculation of time-dependent gap length distributions i

183 The experimental data and DFT calculations of biaryls with different dihedral angles u

184 f a new cycle every time with respect to the calculations of diffusion processes inside each phase fr

185 tions, and use the density functional theory calculations of franckeite's electronic band structure t

186 recision can be used as direct input for DFT calculations of material properties such as atomic spin

187 abolites, a result consistent with in silico calculations of reactivity parameters.

188 d parameters both by crystal structure-based calculations of solvent-accessible surface area and by h

189 The 4 kcal/mol is comparable with calculations of stabilization effects in other systems,

190 e and the bridging solvent molecule, the DFT calculations of structures consistent with the crystal s

191 tering theory for gas-particle mixtures with calculations of the dynamic electronic polarizability of

192 Quantum mechanical calculations of the free energy landscapes reveal how th

193 Here we present two calculations of the mean strength of the meridional over

194 infrared spectroscopy is consistent with k.p calculations of the size-dependent intraband transition

195 odynamic integration, and quantum mechanical calculations on aromatic model systems reveal that such

196 Preliminary density functional theory calculations on cluster models suggest a single zinc ion

197 copy together with density functional theory calculations on FeO/Pt(111) reveals that benzyl alcohol

198 DFT calculations on model systems of differing steric bulk u

199 First-principles density functional theory calculations on the undistorted structure and an approxi

200 Density functional theory (DFT) calculations on these reactions, involving both cyclopen

201 On the basis of calculations, once coupled to high throughput, this meth

202 Combined with ab initio calculation, our results show that TaIrTe4 is a Weyl sem

203 Recent theoretical calculations predict that megabar pressure stabilizes ve

204 DFT calculations provide a view into the origins of regio- a

205 DFT calculations provide insight into binding modes in line

206 tistics calculation, read quality statistics calculation, quality filtering, homopolymer filtering, l

207 VDJPipe include base composition statistics calculation, read quality statistics calculation, qualit

208 The model calculations remained robust to variation in test cost,

209 Project (MP) density functional theory (DFT) calculation repository.

210 ) and 71:29 by experiment and theory (M06-2X calculations), respectively.

211 DFT calculations reveal a novel mode of H2 activation, in wh

212 DFT calculations reveal a polarized-covalent Zr=P double bon

213 First-principles calculations reveal a strong coupling between large-ampl

214 isotopologues and density functional theory calculations reveal that a stepwise transfer mechanism i

215 These cubanes are redox-active, and calculations reveal that the Co ions behave as the reser

216 Density functional theory calculations reveal that the improved activity and stabi

217 Ab initio calculations reveal that the primary assumption of Blean

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

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

220 Ab initio electronic structure calculations reveal that the VCMA of ultrathin FeRh/MgO

221 The DFT calculations reveal three potential pathways: quintet an

222 physical investigations, supported by TD-DFT calculations, reveal highly effective pi-conjugation in

223 Theoretical calculations revealed that from the thermodynamic point

224 DFT calculations revealed that radical mechanisms are prefer

225 DFT calculations revealed that these reactions proceed via a

226 As predicted by molecular modeling calculations, rotation around the bond connecting the qu

227 The results of density functional calculations show a reduction in the methane activation

228 First principle density functional calculations show that even though the bulk ground state

229 The calculations show that on surfaces with coordinatively u

230 Calculations show that the active metals in the molten a

231 Density functional theory calculations show that the alkali metal cations influenc

232 Our calculations show that the cluster represents more than

233 DFT calculations show that the mechanism for the alkaline hy

234 Calculations show that the nitrofuran reactions proceed

235 DFT and related calculations show the presence of a highly mixed (3)MLCT

236 n combination with density functional theory calculations, show distinct layer-dependent semiconducto

237 DFT calculations showed that the donation process in non-cat

238 The reflectance compensation step in VD calculation significantly improved repeatability, normal

239 Noticeably, the calculations suggest a promise of MXenes in broadband sa

240 Ab initio calculations suggest that carbon-fluorine bond formation

241 Our theoretical calculations suggest that the switch is due to the chang

242 and time-dependent density functional theory calculations suggest that visible-light-promoted intermo

243 esidues that, together with quantum chemical calculations, suggested a substantial divergence of PxaT

244 Theoretical calculation suggests that the thermodynamically less fav

245 FEP+ method as applied to protein stability calculations, summarize the large-scale retrospective va

246 Density functional theory calculations support a mechanism proceeding by hydrocupr

247 Results from quantum chemical calculations support the experimental findings.

248 The calculations support the stability of these complexes an

249 the diffusion equation, as well as ab initio calculations, support our interpretation.

250 These calculations supported the hypothesis that the strained

251 The detailed theoretical calculation supports the experimental observation and sh

252 resolved spectroscopy and quantum mechanical calculations (TD-DFT), it focuses on the primary species

253 t is further confirmed by density functional calculations that reveal no spin-electron interactions a

254 ms, we also demonstrate, by (1)H NMR and DFT calculations, that the chalcogen atoms oriented within t

255 For the allele frequency calculation, the implementation in the SeqArray package

256 meterized by density functional theory (DFT) calculations, the accelerated KMC method is shown to be

257 On the basis of DFT calculations, the catalysts/solvent-dependent switchable

258 According to our simulations and free energy calculations, the Gly1629Glu mutation causes structural

259 ove the predictive power of first-principles calculations, there is a pressing need to use atomic coo

260 When combined with DFT calculations, these data permit the identification of ch

261 Supported by theoretical calculations, these plasmons arise from the nanometre-sp

262 PR spectroscopy, SQUID magnetometry, and DFT calculations thoroughly characterized the valence assign

263 Such calculations thus provide predictions of the second-orde

264 ds to be taken into account in the IOL power calculation to avoid hyperopic refractive surprises.

265 Machine learning allows electronic structure calculations to access larger system sizes and, in dynam

266 rochemical measurements and first-principles calculations to approve the higher tendency of sulfur-ri

267 ically exact determinant quantum Monte Carlo calculations to demonstrate dynamical stripe correlation

268 ctrochemical analysis and quantum-mechanical calculations to describe the mechanisms of electrochemic

269 ional theory and dynamical mean field theory calculations to design a new class of Mott multiferroics

270 DFT calculations to determine the both complexes have free r

271 s combined with in silico quantum mechanical calculations to improve understanding of protein adducti

272 ere we use continuum electrostatic and QM/MM calculations to model benzoyl-CoA reduction by BamB.

273 spectroscopy (XAS) and electronic structure calculations to quantify the extent of covalent bonding

274 ements combined with quantum mechanical (QM) calculations to solve the transition state structure of

275 ining reliable values by quantum theoretical calculations using G4 model chemistry.

276 ften requires time-consuming trial-and-error calculations using restrained molecular dynamics (MD) wi

277 Calculations using the B3LYP, CASPT2, and CCSD(T) method

278 ely 5 meV binding energies-similar to recent calculations using variational and Monte Carlo methods.

279 nsport measurements and electronic structure calculations, we demonstrate that the intercalation is d

280 From these free-energy calculations, we determined the kinetics and pathways fo

281 Using the DFT calculations, we have been able to estimate in the photo

282 ity of states with density functional theory calculations, we have demonstrated that hydrogen atoms p

283 Based on first-principles calculations, we reveal explicitly the spin chain scenar

284 spectroscopy with density functional theory calculations, we show that, for ringwoodite (gamma-Mg2Si

285 Calculations were based on proportional hazards models a

286 DFT calculations were performed to confirm the suggested rea

287 og chamber experiments and ab initio quantum calculations were performed to investigate the atmospher

288 The calculations were performed using the M06-2X/6-311++G(d,

289 of the vessel geometry in the margination by calculations when the blood is seen as viscoelastic flui

290 was studied using density functional theory calculations which pointed different approach of 5f meta

291 ns can be formed, in accord with theoretical calculations which show that the energy differences betw

292 ed with the aid of density functional theory calculations, which account for the observed trends and

293 ide experimental constraints for theoretical calculations, which yield atomistic views of the structu

294 Applying estimated human dose calculations while simultaneously leveraging synthetical

295 Within few hours of calculation with a standard PC, honey samples were prepr

296 abatization approach for electronic coupling calculation with molecular dynamics simulation of ET fre

297 enging problem involving detailed fluid flow calculations with required structural details that chall

298 We determined IOL power calculations with the Sanders-Retzlaff-Kraff/theoretical

299 From our calculations, WSe2 and MoSe2 are identified as two ideal

300 Density functional theory calculations yielded vibrational modes of the diatomic l