ライフサイエンスコーパス: ab initio

1 n genomes without external ontologies, i.e., ab initio.

2 rhythmogenic cardiomyopathy involving the LV ab initio.

3 g., *O and *OH, Bayesian models trained with ab initio adsorption properties of transition metals pre

4 We employ ab initio and density functional methods to investigate

5 r Equilibrium (QCE) theory with a variety of ab initio and density functional methods.

6 Theoretical calculations (ab initio and DFT) were used to rationalize the unusual

7 Results on simulated, ab initio and in vivo datasets have shown that Strain-Ge

8 ion-containing systems at the semiempirical, ab initio, and density functional levels of theory are r

9 on with Born-Oppenheimer molecular dynamics, ab initio, and excited-state calculations led to unambig

10 in-based contact prediction based on a novel ab initio approach of parsing domains from MSAs alone wi

11 Here we develop an informatics-guided ab initio approach to accelerate the design and discover

12 We demonstrate that a fully ab initio approach, relying on the strongly constrained

13 Several analytical and ab initio approaches are introduced.

14 ntal valence bonding concepts by deriving an ab initio "arrow-pushing" mechanism that describes the f

15 Changes in cap free energy were calculated ab initio as a function of core substituents and used to

16 ng full-dimensional quantum scattering on an ab initio based global potential energy surface (PES) th

17 Here, we report an ab-initio based computational study of thermal transport

18 The observations are in agreement with ab-initio-based calculations, which reveal a very narrow

19 abolomics, real time expression analysis and ab initio bioinformatics tools led to the identification

20 ion of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR

21 at of formation could be easily derived from ab initio calculated energies.

22 (13)C-2D-INADEQUATE NMR, and comparison with ab initio calculated spectra, thus demonstrating the pow

23 imental values for ground-state energies and ab initio-calculated energies where experimental data ar

24 Ab initio calculation and soft X-ray absorption spectros

25 Ab initio calculation of the spin dynamics reveals that

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

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

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

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

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

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

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

33 Atomistic ab initio calculations are conducted to analyze the anis

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

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

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

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

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

39 Corroborating ab initio calculations definitively rule out a dominant

40 While ab initio calculations have provided insight into micros

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

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

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

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

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

46 Ab initio calculations of spin dynamics demonstrate that

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

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

49 Our ab initio calculations on gold nucleation suggest that t

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

51 Ab initio calculations predict that the dominant magneti

52 Ab initio calculations provide further insight into the

53 Ab initio calculations reveal an intercalation-type dopi

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

55 Extensive ab initio calculations reveal that the measured spectros

56 Ab initio calculations reveal that the primary assumptio

57 Complementary ab initio calculations reveal that these materials have

58 Our ab initio calculations reveal two extreme atomic-physics

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

60 Ab initio calculations suggest that carbon-fluorine bond

61 Ab initio calculations suggest that this photomodulation

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

63 We present ab initio calculations that predict novel, energetically

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

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

66 We use ab initio calculations together with crystallographic an

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

68 Ab initio calculations were carried out to evaluate the

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

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

71 Detailed ab initio calculations, supported by experimental data,

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

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

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

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

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

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

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

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

80 ydrogen bonding feasibility was confirmed by ab initio calculations.

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

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

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

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

85 racterized by photoelectron spectroscopy and ab initio calculations.

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

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

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

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

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

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

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

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

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

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

96 Ab-initio calculations show that sizable changes in Ferm

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

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

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

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

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

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

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

104 died at density function theory (M06-2X) and ab initio CBS-QB3 levels of theory.

105 Here, the "Extended" Kinetic Method and ab initio computations at three different levels of theo

106 Ab initio computations of cyclobutylcarbene (c-C(4)H(7)C

107 Ab initio computations reveal an activation-dependent ch

108 Comparison with ab initio computations supports the assignment of the cl

109 Ab-initio computations support the findings of two disti

110 iscale modeling approach where more than 100 ab initio computed (MP2:DFT) rate constants for H-SSZ-13

111 Using femtosecond x-ray diffraction and ab initio computer simulations, we determined the time-d

112 nstrate an efficient new strategy to combine ab initio contact map prediction with profile alignments

113 program we developed to identify proteins in ab initio cryoEM maps.

114 ntelligence by utilizing a limited amount of ab initio data for the training of a surrogate model, pr

115 On the basis of rigorous ab initio data, we developed simple predictive models of

116 hange-correlation potentials from correlated ab-initio densities.

117 The ab initio density functional theoretical studies show th

118 Using ab initio density functional theory (DFT) calculations,

119 scopy and spectroscopy, and state-of-the-art ab initio density functional theory and GW calculations

120 Detailed mechanistic analysis based on ab initio density functional theory calculations reveals

121 ng physico-chemical properties calculated by ab initio density functional theory, directional reactiv

122 The ab initio description leads to structural properties in

123 uency generation (TR-vSFG) spectroscopy with ab initio DFT-based molecular dynamics simulations (AIMD

124 ed from the protein structure database or by ab initio docking of monomer structures resolved by expe

125 ransport in nanocrystalline SiGe alloys with ab-initio electron-phonon scattering rates.

126 When combined with ab initio electronic structure and molecular dynamics ca

127 Ab initio electronic structure calculations reveal that

128 ic potentials from discrete samples (such as ab initio energies) for applications in classical and qu

129 Ab initio energy calculations have highlighted that the

130 en atom and of a carbon atom, along with the ab initio enthalpy, we calculated their heats of formati

131 nonlinear conductance models and derive the ab initio equations of intracellular currents and membra

132 Here, using the ab initio evolutionary algorithm USPEX and subsequent hi

133 ape of the Li-CO2 binary phase diagram using ab initio evolutionary structure searches revealed that

134 in the contact-map prediction and subsequent ab initio folding simulations.

135 Ab initio folding using our predicted contacts as restra

136 ese experimental epistatic pairs, we compute ab initio folds for a GB1 domain (within 1.8 angstrom of

137 mpirical formulation in the 1970s, recast in ab initio form in the 1980s, and successfully generalize

138 UapA with membrane lipids are essential for ab initio formation of functional dimers in the ER, or E

139 uppressors of defective dimerization restore ab initio formation of UapA dimers in the ER.

140 n microscopy (cryoEM) maps are reconstructed ab initio from unidentified protein complexes enriched d

141 Ab initio gene prediction enables gene annotation of new

142 mented a new hidden Markov model (HMM)-based ab initio gene prediction tool, which is optimized for f

143 There exist a number of ab initio gene prediction tools and they have been widel

144 nce tracks derived from sequence alignments, ab initio gene predictors, RNA-Seq data and repeat finde

145 and a novel insecticide class to examine the ab initio genetic architecture of a potential selective

146 We map out an accurate ab initio ground-state potential energy surface of the K

147 We found that LiF-MS provides accurate ab initio identification of ligand binding surfaces and

148 c model dielectric function, although a full ab initio implementation of our formalism is possible in

149 Said differently, completely ab initio is impossible in the vast majority of splice s

150 ductivity kappa of MgSiO3 perovskite (pv) by ab initio lattice dynamics calculations combined with ex

151 lating important complex reaction systems at ab initio level, which provides atomic-level understandi

152 ition analysis at the density functional and ab initio levels of theory, pinpointing the predominance

153 ield experienced by the uranium center using ab initio ligand field theory in combination with the an

154 lso discuss entirely novel considerations on ab initio limits of conductance of ion exchange membrane

155 Ab initio linear response computations of the dielectric

156 s in an efficient, accurate, and predictive, ab initio manner.

157 using a universal correction function in an ab initio manner.

158 Here, with data from ab initio master equation and kinetic-transport simulati

159 o vapor film dynamics allows us to derive an ab initio, mathematical expression for the Leidenfrost p

160 Ab initio metadynamics simulations of the conformational

161 We present an ab initio method that performs unsupervised marker selec

162 Simulation results based on ab-initio method reveal that substitution of metal ions

163 nd metallization is observed are computed by ab initio methods and compared with recent experimental

164 Following the general paradigm of ab initio methods for low-resolution restoration of solu

165 Modern ab initio methods have rapidly increased our understandi

166 sides, simulations performed with high-level ab initio methods of the complexes have helped to unders

167 Further mechanistic analysis using ab initio methods shows that the reaction between NO and

168 ysis tools and to open the door to improving ab initio methods themselves with these powerful machine

169 explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the

170 We use ab initio methods to develop a quantitative elementary r

171 ettaAntibody, one of the leading H3-specific ab initio methods, both in accuracy and speed.

172 Ab initio methods, such as coupled-cluster, routinely pr

173 that optimize the conformations using fully ab initio methods, while still producing good agreement

174 TM2 and TM10 lie adjacent to TM11 in an ab initio model of a homologous Leishmania donovani nucl

175 ivators, here we used Rosetta to generate an ab initio model of pneumococcal ComW's 3D-structure.

176 However, a genuinely predictive ab initio model of water has eluded scientists.

177 ent benchmark of the SCAN functional for the ab initio modeling of MnO2 to examine the effect of alka

178 Ab initio modeling of SANS shows that the oligomers form

179 Ab initio modelling suggests that it has negative stacki

180 We demonstrate how ab initio modelling, machine learning and entanglement a

181 To date, complete ab initio models for grain boundary precipitation based

182 Ab initio molecular dynamic simulations have been used t

183 Using ab initio molecular dynamic simulations, we screened the

184 Here, using ab initio molecular dynamics (AIMD) and a "slow-growth"

185 lecular motions of the molecular cages using ab initio molecular dynamics (AIMD) and classical molecu

186 Ab initio molecular dynamics (AIMD) simulations and mole

187 Results from ab initio molecular dynamics (AIMD) simulations and soli

188 Ab initio molecular dynamics (AIMD) simulations confirm

189 OO(-))(H2SO4), and has also been verified by ab initio molecular dynamics (AIMD) simulations.

190 Ab initio molecular dynamics (AIMD)-informed EXAFS analy

191 screte Fourier transform (DFT) analysis with ab initio molecular dynamics (MD) liquid-quench simulati

192 Here we perform an ab initio molecular dynamics (MD) simulation and enhance

193 air distribution function (PDF) analyses and ab initio molecular dynamics density functional theory m

194 In this contribution, we used ab initio molecular dynamics informed extended X-ray abs

195 Here, ab initio molecular dynamics is used to characterize mig

196 ontrast, the experiment is in agreement with ab initio molecular dynamics of a single QD.

197 In this study, we applied ab initio molecular dynamics simulation to investigate t

198 itu electron spin resonance measurements and ab initio molecular dynamics simulation.

199 Ab initio molecular dynamics simulations (AIMD) show tha

200 These results are explained by ab initio molecular dynamics simulations and experimenta

201 his topic, quantum-chemical calculations and ab initio molecular dynamics simulations are used to stu

202 Ab initio molecular dynamics simulations have confirmed

203 The static DFT as well as ab initio molecular dynamics simulations have corroborat

204 Raman spectroscopy in diamond anvil cell and ab initio molecular dynamics simulations including nucle

205 femtosecond UV/IR pump-probe experiments and ab initio molecular dynamics simulations of different pr

206 well as both classical and Born-Oppenheimer ab initio molecular dynamics simulations of glyoxal solv

207 2) O to HDO, HD, and D(2) , and by DFT-based ab initio molecular dynamics simulations of H(2) adsorpt

208 Ab initio molecular dynamics simulations reveal two mech

209 Ab initio molecular dynamics simulations show these high

210 Ab initio molecular dynamics simulations suggest the for

211 ay and vibrational spectroscopic probes with ab initio molecular dynamics simulations, hydrogen-bondi

212 Combined with spectral calculations based on ab initio molecular dynamics simulations, the proton at

213 Pt surfaces are investigated using DFT-based ab initio molecular dynamics simulations.

214 ities of 10(-4)-10(-1) S cm(-1) predicted in ab initio molecular dynamics simulations.

215 lectrodeposition/stripping is revealed using ab initio molecular dynamics simulations.

216 DFT-based ab initio molecular dynamics studies at multiple tempera

217 r joint ultrafast infrared spectroscopic and ab initio molecular dynamics study provides conclusive e

218 s or Neptune, are evaluated from equilibrium ab initio molecular dynamics, leveraging recent progress

219 terahertz (THz) absorption spectroscopy and ab initio molecular dynamics, we have investigated the a

220 Using ab initio molecular dynamics, we identify the origin of

221 Using biased ab initio molecular dynamics, we recognize this weak spo

222 elding calculations of Li-P-O/N crystals and ab initio molecular dynamics-generated amorphous LiPON m

223 am, scanning tunneling microscopy (STM), and ab initio molecular dynamics.

224 Ab-initio molecular dynamics simulations and transmissio

225 including both density functional theory and ab initio multiconfigurational methods.

226 Here, we use ab initio multiple spawning (AIMS) with spin-restricted

227 By employing the ab initio no-core shell model with continuum reaction me

228 We use ab initio non-adiabatic molecular dynamics to show that

229 Supported by ab initio nonadiabatic molecular dynamics and diffractio

230 Using ab initio nonadiabatic molecular dynamics, it is demonst

231 compared with those obtained from high-level ab initio nonorthogonal configuration interaction calcul

232 detailed DFT PCM/DFT/B3LYP/6-311++G(d,p) and ab initio PCM/MP2//HF/6-311++G(d,p) quantum chemical stu

233 transform spectroscopy (VT-DRIFTS) aided by ab initio plane wave density functional theory, that sim

234 MSs) of rapidly heated nitrogen gas using an ab initio potential energy surface (PES).

235 neural network (DNN) model to represent the ab initio potential energy surface of water from DFT cal

236 et of parameters, our approach results in an ab initio prediction of growth properties over a full di

237 -read cDNA sequencing, protein evidence, and ab initio prediction to generate accurate genome annotat

238 We combine ab-initio predictions at two scales: at the interface-sc

239 Ab initio promoter analysis revealed that potato and Ara

240 Here we employ a combined approach of ab initio protein modelling and (13)C-direct detection N

241 ins in unicellular eukaryotes, together with ab initio protein structure predictions, provide evidenc

242 FTIR/smog chamber experiments and ab initio quantum calculations were performed to investi

243 We further show by correlated ab initio quantum chemical calculations that the obtaine

244 for ion hydration, quasi-chemical theory and ab initio quantum mechanical simulations are employed to

245 lar dynamics, molecular solvation theory and ab initio quantum mechanical/molecular mechanical free-e

246 experimental results and simulations of the ab initio quantum mechanics molecular dynamics prove tha

247 X-ray crystallography, NMR spectroscopy, and ab initio quantum-mechanical calculations.

248 multi-scale modeling scheme that integrates ab initio reaction kinetics with mass transport simulati

249 es a fundamental limit on the possibility of ab initio reconstruction of RNA transcripts without appe

250 Here, we report ab initio results for the elastic properties of calcium

251 arallel modeling of RNA homologs can improve ab initio RNA structure prediction.

252 Furthermore, ab initio shape reconstruction provides insights into th

253 A very good agreement between the ab initio simulated and the measured XAFS spectra demons

254 rbon substrate, we employ a very large-scale ab initio simulation approach to investigate the influen

255 nto protein folding mechanisms, but existing ab initio simulation methods are restricted to only the

256 Here, we present a multiscale framework for ab initio simulation of the electrochemical reduction of

257 and postperovskite phases by experiment and ab initio simulation, and derive equations for the obser

258 reduced experimental data, while the use of ab-initio simulation for interpreting experimental data

259 roscopy (impedance, Raman, NMR and INS), and ab initio simulations aimed at elucidating the synthesis

260 The combination of ab initio simulations and XAS allowed us to reveal the F

261 Ab initio simulations indicate that iodide vacancies are

262 mbination of in situ infared experiments and ab initio simulations of the capping layer.

263 The proposed technique is illustrated by ab initio simulations of the momentum- and real-space in

264 ameters have been compared to the results of ab initio simulations performed with several exchange-co

265 This result is obtained by ab initio simulations taking into account consistently b

266 ere, we demonstrate by combining large scale ab initio simulations with numerically exact strong corr

267 and comprehensive investigation integrating ab initio simulations with thermochemical titrations and

268 ochemical interfaces, determined by explicit ab initio simulations.

269 scattering pathways from finite temperature ab initio simulations.

270 iamond-anvil cells, and theoretically, using ab initio simulations.

271 f molecular length, consistent with detailed ab initio simulations.

272 Our experimental results are supported by ab-initio simulations, providing evidence for the micros

273 riments, Raman spectroscopy measurements and ab-initio simulations.

274 ic atomic orbitals may be used for improving ab-initio software packages dedicated to numerical simul

275 elements usually found in proteins can yield ab initio solutions of macromolecular structures, includ

276 ft-X-ray spectral region as described by the ab initio spectral lineshape averaged over the nuclear w

277 We use ab initio static calculations and nonadiabatic dynamics

278 Ab initio steered molecular dynamics reveals unique non-

279 pply C-QUARK, a deep-learning contact-guided ab initio structure prediction pipeline, to model 27 fam

280 Ab initio structure relaxations of several different cla

281 Here, we report the ab-initio structure determination of orthocetamol obtain

282 via combined photoelectron spectroscopy and ab initio studies of the LiAl2 H4(-) cluster that confir

283 We investigate this through a systematic ab initio study of water monomer and dimer diffusion on

284 comes the only practical alternative as pure ab initio techniques require massive computational resou

285 esent a novel method, Sphinx, which combines ab initio techniques with the potential extra structural

286 network ("AI-TAC") does so by rediscovering ab initio the binding motifs for known regulators and so

287 Here we develop ab-initio theoretical method for correlated electron mat

288 tunnelling microscopy (STM) and modelled by ab initio theory.

289 We demonstrate from both experiment and ab-initio theory that the (direct) Gamma-character of th

290 e strained interface, a response verified by ab initio thermodynamic modeling.

291 ve framework for quantitative predictions of ab initio thermodynamic properties using machine-learnin

292 An ab initio thermodynamics approach modelled how material

293 havior is consistent with the results of our ab initio thermodynamics calculations.

294 Ab initio thermostated ring-polymer molecular dynamics s

295 crystal structure, have resisted predictive ab-initio treatment.

296 across the periods of TM elements, by use of ab initio valence-bond theory.

297 ers and on periodic structures, relativistic ab initio wave function calculations that incorporate sp

298 roscopy, and density functional theory (DFT)/ab initio wave function theory calculations on an Am(3+)

299 These calculations use the full-dimensional ab initio WHHB potential and dipole moment surfaces.

300 mplexation energy and to calculate reference ab initio X-ray absorption spectra (XAS) for distinct in