ライフサイエンスコーパス: calculation

1 been rejected as outliers (via Cook distance calculations).

2 than 300% between the reported value and our calculation.

3 g first-principles density functional theory calculations.

4 tronic and NMR spectroscopy, and theoretical calculations.

5 ere studied in detail using quantum chemical calculations.

6 d catalysts have also been reproduced by our calculations.

7 nd spectroscopy, complemented by theoretical calculations.

8 ions and facilitates protein-protein docking calculations.

9 lso discussed using the aforementioned model calculations.

10 sorption spectroscopies and quantum chemical calculations.

11 shifts provide a direct input for structure calculations.

12 logic dose metrics that involve more complex calculations.

13 (2)O(6) is supported by electronic structure calculations.

14 coupled with density functional theory (DFT) calculations.

15 ia fluorescence and NMR spectroscopy and DFT calculations.

16 is included the paired t test and odds radio calculations.

17 rements, and density functional theory (DFT) calculations.

18 olved by using restrained molecular dynamics calculations.

19 les modeling using density functional theory calculations.

20 nd that calculated with electronic-structure calculations.

21 lecular dynamics simulations and free energy calculations.

22 h low energy barriers revealed via ab initio calculations.

23 the results of our ab initio thermodynamics calculations.

24 taE(ST) using correlated wave-function-based calculations.

25 ecules with the help of high-level ab initio calculations.

26 toelectron spectroscopy and quantum chemical calculations.

27 edicted by multireference (MR) wave function calculations.

28 thways thus far only conjectured through DFT calculations.

29 an aspect increasingly supported by spectral calculations.

30 ge interactions, consistent with theoretical calculations.

31 olecular dynamics simulations, and ab initio calculations.

32 nd quantum mechanical/(local) electric field calculations.

33 uality for tasks such as sequence similarity calculations.

34 unctional theory (DFT) method and high-level calculations.

35 solution photoelectron imaging and ab initio calculations.

36 phenol K(H) value is included to adjust the calculations.

37 e voltammetry, and density functional theory calculations.

38 were validated by density functional theory calculations.

39 etic resonance and density functional theory calculations.

40 ave been identified by DFT and DLPNO-CCSD(T) calculations.

41 spectroscopy, and density functional theory calculations.

42 accurate reference values from higher-level calculations.

43 motivated by free energy perturbation (FEP+) calculations.

44 ibitors, and density functional theory (DFT) calculations.

45 ch are well reproduced by density functional calculations.

46 ctroscopy, (57)Fe Mossbauer studies, and DFT calculations.

47 with density functional perturbation theory calculations.

48 spectroscopy, and density functional theory calculations.

49 otoluminescence, and density function theory calculations.

50 Guided by thermodynamic calculations, a deposition approach is designed and impl

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

52 Theoretical calculations (ab initio and DFT) were used to rationaliz

53 techniques complemented by quantum chemical calculations aided in understanding the electronic struc

54 ion, combined with comparison with numerical calculations allows us to identify it as the precursor o

55 DFT calculations also suggest a route consistent with these

56 the results of clinical studies on IOL power calculation and biometry for 2020.

57 Apparent diffusion coefficient (ADC) calculation and kurtosis fitting were performed.

58 We also find, through analytical calculation and numerical simulation, branching of this

59 UV-Vis spectroscopy, with the support of DFT calculations and advanced EXAFS wavelet transform analys

60 In this work, molecular dynamics calculations and an experimental procedure were conducte

61 Combined DFT calculations and experimental observations revealed a re

62 Theoretical calculations and experimental results verify the existen

63 Based on density functional theory calculations and experiments on multiple push-pull conju

64 lief, were explored through quantum chemical calculations and experiments.

65 re consistent with density functional theory calculations and kinetic Monte Carlo simulations, which

66 Both first-principles calculations and linear dichroism measurements reveal th

67 text], using density functional theory (DFT) calculations and machine learning methods to determine t

68 We use ab initio static calculations and nonadiabatic dynamics simulations to st

69 is understood by a combination of ab initio calculations and spectroscopic measurements.

70 which are also supported by quantum chemical calculations and spin trapping methods, led to the ident

71 most uncertain nuclear physics input to BBN calculations and substantially improve the reliability o

72 Density functional theory calculations and symmetry analysis of the large unit cel

73 pectroscopy, density functional theory (DFT) calculation, and temperature-programmed reactions, the r

74 r the 5-year number needed to treat (NNT(5)) calculations, and a 42% relative risk increase in major

75 d DFT calculations, quasi-classical dynamics calculations, and experiments to study in detail the mec

76 res here reported were driven by free energy calculations, and provide new insights on antagonist bin

77 ) were analyzed by density functional theory calculations, and the observed diastereoselectivity was

78 quenching experiments, electronic structure calculations, and ultrafast transient absorption reveale

79 igations included experimental study and DFT calculations, and various symmetric and unsymmetric bis-

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

81 Experimental data and theoretical calculations are in good accordance with the theory of l

82 The calculations are most consistent with a eta(1) :eta(1) -

83 roreflectance studies coupled with numerical calculations are performed on in-situ SiN(x) capped N-po

84 ein, qualitative theory and quantum chemical calculations are used to develop explicit strategies on

85 High-level quantum electronic structure calculations are used to provide a deep insight into the

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

87 s, NMR titrations, and computational docking calculations, as well as biological investigations inclu

88 ctra, molecular docking and quantum-chemical calculations at DFT level.

89 In the present work, we carry out calculations at various levels of theory to obtain insig

90 limiting C-H reductive elimination step, and calculations attribute this to a significant stabilizati

91 med by black body radiation measurements and calculations based on a heat loss model.

92 We rely on the theoretical calculations based on the heat diffusion equations and e

93 First-principle calculations based on typical 2D N-doped carbon/RuMo nan

94 Weighted likelihood calculations bring rigor to a powerful technique.

95 o/heterochiral (THFA)(2) minima in ab initio calculations but also to evaluate the energetic connecti

96 e become an alternate approach for structure calculation by NMR spectroscopy.

97 is, showing that the accuracy of fold-change calculations can be significantly improved.

98 rsed in time, energy and angle combined with calculations can track the evolution of both electronic

99 om which the user can iteratively select pKa calculation centers.

100 Density functional theory calculations, combined with second-generation absolutely

101 pillars on the receding edge of the droplet; calculations confirm that this does not slow down the dr

102 DFT calculations corroborated these conclusions and suggeste

103 Mass-balance calculations demonstrate that 6.4% (up to 20% maximum) o

104 Ecosystem-scale calculations demonstrate that entropy fluxes and work ef

105 xperimental data corroborated by theoretical calculations demonstrate that intramolecular hydrogen bo

106 Our first-principles calculations demonstrate that Pt doping can tune the CGD

107 The theoretical calculations demonstrate that this C-C bond cleavage is

108 es as confirmed by density functional theory calculations, demonstrating the potential of porous carb

109 ion), implying that conventional fold-change calculations directly using MS signal intensities can be

110 Theoretical calculations elucidate that the reaction free energy of

111 n combination with density functional theory calculations, first insights into a long-lived excitonic

112 iples supported by density functional theory calculations for engineering analogs of this class of fl

113 In an effort to advance more accurate power calculations for estimating direct and indirect effects,

114 ion in using simulations as a tool for power calculations for more complex methods and settings.

115 re consistent with density functional theory calculations for these FeS(x) phases.

116 Calculations for unsaturated soil estimate that up to 87

117 Seven IOL calculation formulae were evaluated: True K [History], T

118 the accuracy of intraocular lens (IOL) power calculation formulas, methods, and instruments.

119 DFT calculations fully support the experimental data and dem

120 ectroscopy measurements and first-principles calculations further demonstrate that MnBi(4)Te(7) is a

121 ocation intermediate in an E1 mechanism; the calculations further illuminate the comparable chemistry

122 Molecular docking calculations further reveal that cholesterol regulates c

123 Density-functional theory calculations further suggested that, compared with the N

124 Density functional theory calculations have been performed to explore the substitu

125 First-principles calculations have correctly reproduced the nonlinear dep

126 The results of the landscape calculations helped to propose a plausible sequence of c

127 Density functional theory calculations herein reveal that lowering *CO(2) coverage

128 t 75,000 t/y based on the existing inventory calculation; however, this number is likely higher due t

129 These calculations identified two potential ligand-binding sit

130 Density functional theory calculations identify the thiophene units and cyano subs

131 The calculations illustrate that this conjugation is interru

132 1) discuss methods and outcomes of IOL power calculation in eyes with previous corneal refractive sur

133 viewed the methods and outcomes of IOL power calculations in eyes with previous LASIK, excimer laser

134 Rate-based calculations in packing column demonstrated a kinetic co

135 Time-dependent DFT vibronic calculations in toluene show that ion pairing indeed sta

136 Individualized FC dose calculation included weight, bypass circuit volume, hema

137 High-level quantum mechanical calculations, including SAPT2+3 interaction energy decom

138 members in the carbon nanothread family, and calculations indicate one of the stiffest one-dimensiona

139 Computational calculations indicate that for any PPy conformation and

140 Density functional theory calculations indicate that P promotes hydrogenation of O

141 In addition, the first-principles calculations indicate that the ETSs are relatively robus

142 -dependent density functional theory (TDDFT) calculations indicate that the fluorescence properties o

143 Our time-dependent density functional theory calculations indicate that the initial excitation is lar

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

145 Consistent with the CTR results, DFT calculations indicate the Pb binding energy at the ES(2)

146 Density functional theory calculations indicates that NFS locate at an intersilano

147 Prior sample size calculation is essential to ensure that a randomized con

148 as unveiled by the density functional theory calculation, is due to a stronger van der Waals interact

149 g time-resolved spectroscopy and theoretical calculation, it is demonstrated that, instead of a conve

150 ons, their molecular structures and selected calculations, it is discussed how the different interpre

151 Using density function theory calculations, it is evidenced that mixed-valent Cu ions

152 Supported by DFT calculations, it is shown that crystalline CuOx reversib

153 cular dynamics, ab initio, and excited-state calculations led to unambiguous assignment of adenosine

154 , climate threshold, global emissions budget calculation method, and effort-sharing approach, taking

155 ted under four different semantic similarity calculation methods (Lin, Resnik, Schlicker, and Wang),

156 ein orientations in the bilayer, DeltaDeltaG calculations, native structure discrimination, and nativ

157 nodeficiency virus cohort, we illustrate the calculation of an imputation variance estimator proposed

158 as outlier removal, data transformation and calculation of Best Linear Unbiased Predictions or Best

159 ion of the coronary tree and heart contours, calculation of CT FFR values, and color coding of the co

160 a method, termed machine-learning iterative calculation of entropy (MICE), for calculating the entro

161 Calculation of excess mortality and age standardization

162 ion 2 (SF-6Dv2) preference value set for the calculation of health utility from the Canadian food-all

163 This new method allowed calculation of kinetic features of these metabolites, th

164 cardiomyopathy, and 10 control subjects with calculation of mean diffusivity, fractional anisotropy,

165 LK-DFBA allows for calculation of metabolite concentrations and considers m

166 ion of prediction errors would derive in the calculation of other analytical figures of merit (AFOMs)

167 ess the importance of Thomas rotation in the calculation of physical quantities like electromagnetic

168 information containing in RDCs for structure calculation of proteins.

169 analytical and numerical models used for the calculation of stresses within cell monolayers assume ho

170 gen (HLA) haplotype reference panel used for calculation of the CPRA by the United Network for Organ

171 Exact calculation of the diffusive mean first-passage time on

172 eviously, we have introduced an approach for calculation of the full object distance in the frame of

173 ains of a model antibody-drug conjugate, and calculation of the overall DAR of the ADC.

174 For the calculation of the relative mass defect, a new approach

175 mong women without history of CS, whilst the calculation of the VBAC rate was restricted to women wit

176 particles that is currently missing in model calculations of aerosol radiative forcing.

177 provide critical information for sample size calculations of cluster-randomized trials and household

178 uration and simple density functional theory calculations of flavin dimers.

179 uantum-mechanics/molecular-mechanics (QM/MM) calculations of individual and coupled reaction center c

180 red with first principles chemical shielding calculations of Li-P-O/N crystals and ab initio molecula

181 in time-dependent density functional theory calculations of magnetic field-dependent phthalocyanine

182 Quantum chemical calculations of model oligomeric structures reveal these

183 Static density functional theory calculations of the benzene-to-phenyl hydride landscape

184 uantum mechanics/molecular mechanics (QM/MM) calculations of the crystals evidence the crucial role o

185 Density functional theory (DFT) calculations of the electronic structures reveal the sam

186 electronic structure and molecular dynamics calculations of the excited- and ground-state molecules,

187 Furthermore, in silico alanine scanning calculations of the last 21 residues of the C terminals

188 Quantum chemical calculations of the PAs of the (bi)radicals are in reaso

189 Density functional theory (DFT) calculations of the selectivity determining transition s

190 Our quantum-mechanical calculations of this process reveal that quenching is ef

191 on, developing simple models (and a tool for calculation) of excess COVID-19-related deaths, assuming

192 The results of the calculations on the complex forming ability of Ni(0) and

193 Quantum-based DFT calculations on these systems offer insights into these

194 As predicted by DFT calculations, our strategy capitalizes on the formation

195 column units, and the spatial expression of calculation parameters based on the grid column is given

196 Kinetic calculations predict a rate constant increase by ~4 orde

197 These calculations predict that substituents stabilizing negat

198 propose from density functional theory (DFT) calculations predisposes the copper active site for the

199 n this work, we developed NMR chemical shift calculation protocols using a machine learning model in

200 Our calculations provide a unique opportunity to observe the

201 In addition, the SLR calculations provide estimates of the excited state radi

202 DFT calculations provide insight into this enhancement deriv

203 Density functional theory calculations provide insights into the key intermediates

204 ave used open-shell dispersion-corrected DFT calculations, quasi-classical dynamics calculations, and

205 le reaction pathway was identified by static calculations, quasiclassical direct dynamics simulations

206 Supported by density functional theory (DFT) calculations, redox disproportionation forms [Cu(III)](C

207 best efforts to enhance measurements and IOL calculations, refractive surprises still occur.

208 CASSCF calculations reveal a closed-shell singlet ground state

209 PL decay kinetics corroborated by DFT calculations reveal a complex emission mechanism involvi

210 Ab initio calculations reveal an intercalation-type doping of Fe a

211 Both experiments and first-principles calculations reveal Ge pyramid-dominated network and hig

212 Quantum chemical calculations reveal significant halide radical character

213 agnetometry, Mossbauer spectroscopy, and DFT calculations reveal that (P(6)ArC)Fe(2)(mu-H) has a well

214 In situ experiments and calculations reveal that Pd atoms tend to migrate into t

215 Second, our free-energy calculations reveal that the affinity of the quinone, sp

216 Density functional theory (DFT) calculations reveal that the C/MoS(2) interface favors t

217 Extensive ab initio calculations reveal that the measured spectroscopic sign

218 Photonic bandstructure calculations reveal that the resulting lattices (direct

219 Our ab initio calculations reveal two extreme atomic-physics phenomena

220 The calculations revealed a local electron-proton transfer (

221 Density functional calculations revealed that the common stepwise pathway,

222 tructure and density functional theory (DFT) calculations revealed that the Si=C bonds are involved i

223 The calculations revealed weaker adsorption of methanol in d

224 Based on the estimated daily intake calculation, samples do not pose a serious risk to publi

225 (CCCs), which were compared with theoretical calculations (Schulze-Hardy rule).

226 Quantum mechanical calculations shed light on the intermolecular reaction m

227 a step edge on a MgO(301) surface, however, calculations show a significantly reduced catalytic acti

228 By suppressing precursors, scaling calculations show air-cleaning prevented ~3.4 mg/h of in

229 Angle-resolved photoemission spectra and DFT calculations show that a degeneracy at the Gamma point o

230 Moreover, our theoretical calculations show that a minimum energy consumption of 1

231 Our calculations show that the catalytic effect of water vap

232 For the cNORs, the calculations show that the low reduction potentials of t

233 DFT calculations show that the stabilized *HOCO and weakened

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

235 Density functional theory calculations showed that (*)OH oxidizes 6:2 FTS by H-abs

236 as previous density functional theory (DFT) calculations showed that all the possible structures sho

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

238 DFT calculations showed that oBA derivatives olefinated thro

239 ics simulation and density functional theory calculation, showing a unique chemical recognition of an

240 An additional 14 mus of free-energy calculations shows that the energy necessary to open the

241 reement with density-functional theory (DFT) calculations, shows continuous red-shifts as the adjacen

242 And when it comes to calculations, square roots are the gravest challenges to

243 ecies is likely the active catalyst, and DFT calculations suggest ligand sterics play an important ro

244 Furthermore, density functional theory (DFT) calculations suggest PL transitions arise from defects w

245 While calculations suggest that pai to pai* transitions are do

246 nd device analysis combined with theoretical calculations suggest that the C(8) -BTBT-rich phase acts

247 Density-functional theory calculations suggest that the formation of the highly ch

248 aracterization and density functional theory calculations suggest that the interaction between Pd clu

249 uch as malate, fumarate or citrate, and flux calculations suggest the involvement of several decarbox

250 Quantum chemical calculations support the hypothesis that the enhancement

251 Overall, our calculations support the possibility that the nuclear en

252 eriments and density functional theory (DFT) calculations support the results obtained from fluoresce

253 xperiments and our density functional theory calculations support up to 0.48 hydrogen atoms per formu

254 ure NMR, and density functional theory (DFT) calculations, support assignment of an open-shell single

255 Lattice energy calculations, supported by nanoindentation experiments,

256 arning only the correction to a standard DFT calculation, termed Delta-DFT ) significantly reduces th

257 As determined by PBE+D3 calculation, the phenyl fragment reveals strong pai-pai

258 omparison to accompanying high-level quantum calculations, the experimentally observed intermolecular

259 According to calculations, the high barrier to produce CO, together w

260 ombined with density functional theory (DFT) calculations, the results demonstrate that propene is ma

261 Revealed by density functional theory calculations, the selenium vacancy in ReSe(2) crystal ca

262 to a significant reduction of the likelihood calculation time for efficient parameter determination.

263 bined with new and reported quantum-chemical calculations to demonstrate the excited state leading to

264 ieve both a global search and all-atom force calculations to determine the relative affinities of PLB

265 Here we explore power and sample-size calculations to evaluate potential correlates of risk du

266 s, and excitonic quantum/molecular mechanics calculations to examine and rationalize CR binding to am

267 work, we use density functional theory (DFT) calculations to examine the electronic properties of the

268 hybrid quantum/classical (QM/MM) free energy calculations to explore how proton pumping reactions are

269 teria are incorporated into first-principles calculations to judge mode-by-mode between the two phono

270 timization used relative binding free-energy calculations to prioritize different substituents from t

271 ate the power of CSP methods and free energy calculations to rationalize the observed elusiveness of

272 etic circular dichroism and first-principles calculations to uncover the origin of high-temperature m

273 ), the Ion Mobility Projection Approximation Calculation Tool (IMPACT), and Collidoscope.

274 rvations of dislocation motion and atomistic calculations unveil the unexpected dominance of nonscrew

275 Our calculations up to 11 GPa and 1000 K indicate a higher c

276 o potential energy surface of water from DFT calculations using the Strongly Constrained and Appropri

277 d investigated through a cycle of ligand-FEP calculations, validating the binding orientation of the

278 gher decrease in residual cylinder when back-calculation was performed than low cylinder power IOLs (

279 thermore, a combination of XRD, NMR, and DFT calculations was used to unravel the complete atomic-lev

280 ues and density matrix renormalization group calculations we demonstrate that in one dimension this t

281 Using quantum mechanical calculations we demonstrate that the strength of this sh

282 latter are mostly based on quantum chemistry calculations, we also provide a short introduction into

283 Using grand-canonical electronic-structure calculations, we directly infer the coupled electron tra

284 Using DFT and TDDFT calculations, we find that the double-[4]helicenes withi

285 onance studies and density functional theory calculations were carried out on the substrate-Fe(III) c

286 Molecular docking and quantum-chemical calculations were consistent with a strong binding of tr

287 Density functional theory (DFT) calculations were performed on the stability of intermed

288 Density functional theory (DFT) calculations were performed to explain the reactivity di

289 Standard incidence ratio (SIR) calculations were provided by the respective states' can

290 , protein structural modeling, and in silico calculations were then used to rank and predict the func

291 Quantum mechanical calculations were used to corroborate their structures a

292 Quantum chemical calculations were used to delineate the most likely reac

293 mechanism was examined with quantum chemical calculations, where a trigonal bipyramidal concerted met

294 art small-molecule relative binding affinity calculations, which have been shown to be capable of dri

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

296 Sampled size calculation with a power of 80% and a 95% degree of conf

297 ons, quantum mechanical/molecular mechanical calculations with EEF, and quantum mechanical/(local) el

298 central Vietnam by combining moisture uptake calculations with monthly stable isotope data observed o

299 Analysis software is a reliable tool for GTV calculation, with a high correlation score, like that of

300 metric constraints were considered in the GA calculations, with successful structure solution achieve