ライフサイエンスコーパス: electronic structure

1 -) and theoretically by investigation of its electronic structure.

2 ly sensitive to changes in the excited-state electronic structure.

3 tic BaMnSb2 is a 3D Weyl semimetal with a 2D electronic structure.

4 harge compensation and hence a change in the electronic structure.

5 ntion though the years, largely due to their electronic structure.

6 s confirmed by computational modeling of the electronic structure.

7 polymer series differing in architecture and electronic structure.

8 dical but will have a classical closed-shell electronic structure.

9 u-(Mes)PDI(Me)) (3-(t)Bu), displays the same electronic structure.

10 rom 2 h to over 20 days without altering its electronic structure.

11 selectivity without a drastic alteration of electronic structure.

12 QD but also, in some cases, its ground state electronic structure.

13 orption spectroscopy demonstrate a change in electronic structure.

14 provide access to materials with engineered electronic structure.

15 y the lack of knowledge about the low-energy electronic structure.

16 ls of high electrical conductivity and of 1D electronic structure.

17 e effect of subtle ligand flexibility on the electronic structure.

18 al and interfacial complexity in determining electronic structure.

19 ring properties associated with the modified electronic structure.

20 ted with the local active site geometric and electronic structure.

21 actors responsible for the tunability of MOF electronic structures.

22 lexes and provide further insight into their electronic structures.

23 n of these molecules and their corresponding electronic structures.

24 P compounds as verified by analyses of their electronic structures.

25 been interest in understanding their diverse electronic structures.

26 the characterization of their molecular and electronic structures.

27 ionship between the morphology evolution and electronic structures.

28 nt of hybrid porous materials with desirable electronic structures.

29 n experimentally defining highly delocalized electronic structures.

30 se materials possess significantly different electronic structures.

31 es that are nearly identical in diameter and electronic structure, (6,5)- and (7,3)-SWCNTs, we are ab

32 bonds, while xenon possesses a closed-shell electronic structure: a direct consequence of which rend

33 cal account of the interrelation between MHP electronic structure, absorption, emission, carrier dyna

34 The evolution of the electronic structure across the transition reveals the r

35 Here we show the real space image of electronic structures across the bilayer-monolayer inter

36 These electronic structure-activity relations provide a promis

37 a combination of varying steric demands and electronic structure among the different anchor groups.

38 Here we demonstrate a novel electronic structure analysis technique that predicts an

39 first-principles microkinetic modeling, and electronic structure analysis to elucidate the metal/met

40 = Bi, Sb, As, and P) using first principles electronic structure and Boltzmann transport calculation

41 e our understanding of the spatially varying electronic structure and bonding in ceria-based nanopart

42 The electronic structure and charge distribution of this mol

43 these connections and discusses the bonding, electronic structure and chemical transformations at nan

44 itations of conventional XAS to identify the electronic structure and coordination environment of met

45 e trilayer nickelate La4Ni3O10 revealing its electronic structure and correlations, finding strong re

46 s dictates the properties as they pertain to electronic structure and defect tolerance.

47 that the Stokes shift is intrinsic to the NC electronic structure and does not arise from extrinsic e

48 bridge, which may increase the tunability of electronic structure and film morphology.

49 rption states are described in terms of both electronic structure and geometry.

50 oscopy, we map the spin-polarized unoccupied electronic structure and identify a surface resonance wh

51 -chemical calculations, the orbital-specific electronic structure and its ultrafast dynamics accessed

52 The electronic structure and metal-metal bonding of 2, 6, 8,

53 fferences in the electron transfer rate with electronic structure and morphology, achieved with sub-2

54 The electronic structure and optical spectrum of Ag67 were c

55 Theory is combined to probe the electronic structure and orbitals responsible for the bo

56 ties of La(1-x)Sr(x)CoO(3-delta) through the electronic structure and participation of lattice oxygen

57 ies yielded information about the unoccupied electronic structure and postexcitation relaxation behav

58 2-) in ZnO brings about major changes in the electronic structure and properties, the composition, ev

59 troelectrochemical experiments elucidate the electronic structure and redox thermodynamics of Ni-only

60 tion plays a role in determining the surface electronic structure and semiconducting properties of hy

61 @C80 at Gd N 4,5-edges to directly study the electronic structure and spin flip excitations of Gd 4f

62 Combined with state-of-the-art electronic structure and statistical calculations, the r

63 rovides a detailed account of the synthesis, electronic structure and stoichiometric reactivity of di

64 the cooperative interplay between molecular electronic structure and strong electron correlations pl

65 r mechanics calculations, we investigate the electronic structure and the dynamics of the P(D1)P(D2)

66 the synergistic effects of Ag and In on the electronic structure and the improved electrical transpo

67 om phase approximation calculation using the electronic structure and the momentum dependence of the

68 DFT and TD-DFT calculations elucidate the electronic structure and the photophysical behavior.

69 analogues based on a detailed study of their electronic structure and the pseudo Jahn-Teller effect (

70 Calculations of the ribbon electronic structure and theoretical transport studies s

71 hrene ligand, which drastically modifies the electronic structure and tunes the stability of the Pd(I

72 we implement sparse sampling to capture the electronic structure and ultrafast dynamics of molecular

73 NRs and heterostructures, we introduce their electronic structures and dynamics of exciton and carrie

74 tional theory provides a rich picture of the electronic structures and dynamics of these biomolecules

75 's perimeter model, to analyze trends in the electronic structures and optical properties of expanded

76 Trends in the electronic structures and optical properties of isomeric

77 ew cations are used to probe their molecular electronic structures and optical properties.

78 fect types can generate greatly varied local electronic structures and that the formation energies an

79 Surface chemical composition, electronic structure, and bonding characteristics determ

80 /Ru catalyst is attributed to changes in the electronic structure, and thus the altered adsorption pr

81 cuprates leads to significant changes in the electronic structure, and was later found to be accompan

82 to their high specific surface areas, exotic electronic structures, and fascinating physical and chem

83 r vacancies for metal-insulator transitions, electronic structures, and introducing magnetism in non-

84 pectroscopic characterisation, molecular and electronic structures, and properties of these intriguin

85 We show that this transient valence electronic structure arises within 60 +/- 20 fs after ul

86 The material has an unprecedented electronic structure arising from its ultrathin walls.

87 ectroscopy data also shows the change in the electronic structure around 12 GPa.

88 xplained by the evolution of the crystal and electronic structure as a function of the sulfur content

89 is the much wider prevalence of noninnocent electronic structures as well as full-fledged corrole(*2

90 of a first complete study of the crystal and electronic structures as well as of properties of a stab

91 ects of intrinsic changes in the flavin ring electronic structure, as well as perturbations in the ap

92 be exploited as probes of distortions in the electronic structure at the nanoscale.

93 ces requires a detailed understanding of the electronic structure at this interface; however, this un

94 ed kinetic isotope effects and corresponding electronic-structure-based transition-state theory calcu

95 replacement given its electron mobility and electronic structure, but LBSO cannot be synthesized as

96 mance, such that detailed calculations using electronic structure calculations (e.g., density functio

97 Electronic structure calculations agree with the experim

98 The electronic structure calculations also demonstrate that

99 eference data obtained from state-of-the-art electronic structure calculations and experimental measu

100 scale Density Functional Theory (DFT) based electronic structure calculations are highly time consum

101 Electronic structure calculations are playing an increas

102 Here, we report results from high-level electronic structure calculations as well as both classi

103 First-principles theoretical electronic structure calculations confirm the experiment

104 Electronic structure calculations correlated to experime

105 Electronic structure calculations indicate that beta-GeS

106 ation, structure-property relationships, and electronic structure calculations on two new DUV NLO mat

107 of exohedral fullerenes without the need for electronic structure calculations or geometry optimizati

108 erimental spectra are in good agreement with electronic structure calculations performed with Dynamic

109 Ab initio electronic structure calculations reveal that the VCMA o

110 approximately 2.30 A) reported to date, and electronic structure calculations show some degree of mu

111 Electronic structure calculations suggest that the O2 ad

112 ic molecular systems.Machine learning allows electronic structure calculations to access larger syste

113 edge X-ray absorption spectroscopy (XAS) and electronic structure calculations to quantify the extent

114 The findings are rationalized by electronic structure calculations using density function

115 Green's function based electronic structure calculations were carried out in or

116 Ca(+) These methods, augmented by high-level electronic structure calculations, permit detailed inves

117 scopy, electrical transport measurements and electronic structure calculations, we demonstrate that t

118 spectroscopy and highly correlated ab initio electronic structure calculations, we demonstrate that t

119 In this work, employing ab initio electronic structure calculations, we show that epitaxia

120 nds in the dark state, which is supported by electronic structure calculations.

121 ution x-ray Compton scattering combined with electronic structure calculations.

122 -situ STEM, in-situ synchrotron XRD, and DFT electronic structure calculations.

123 f Naph(+*)(Pyr) isomers are characterized by electronic structure calculations.

124 t-principles density functional theory-based electronic structure calculations.

125 roduce an energy functional for ground-state electronic structure calculations.

126 ood agreement with recent predictions by DFT electronic structure calculations.

127 Electronic-structure calculations further predict that b

128 The multiple-bond character is confirmed by electronic-structure calculations, and an upfield (6)Li

129 From advanced electronic-structure calculations, we find that the Kita

130 The electronic structure can be tuned, for example, by chang

131 standing the role of topology in determining electronic structure can lead to the discovery, or appre

132 Interestingly, the electronic structures can be further engineered in multi

133 ion spectroscopy for following the intricate electronic structure changes accompanying the non-adiaba

134 reaction valley approach that registers all electronic structure changes of the target molecule alon

135 Fe(IV)(O) units in 1 and A undergo the same electronic-structure changes during HAT.

136 Its experimental electronic structure characterization via UV-PES, cyclic

137 s with respect to materials design concepts, electronic structure, charge transport mechanisms, defec

138 tructures (M = redox-inactive metal) defines electronic structure contributions to Co(IV) formation.

139 nium is predicted utilizing first-principles electronic structure coupled with a self-consistent phon

140 died by quantum chemical calculations at the electronic structure density functional theory and MP2 l

141 igand, and iron nitrosyls can have different electronic structure descriptions depending on their spi

142 This results in archetypal electronic structures, determined with CASSCF-SO calcula

143 caused by removing local-lattice strain and electronic-structure disorder by thermal annealing.

144 pulses, and find that the new phase exhibits electronic structures entirely different from that of th

145 lso as to the degree of its influence on the electronic structure even in the simplest representative

146 ion resonances, which reveals the underlying electronic structure evolution and serves as its infrare

147 In this communication, the electronic structure evolution of SrFeOx epitaxial thin

148 oretical methods to provide insight into the electronic structure, formation, and N-H insertion react

149 The formation of 3-5 and their electronic structures have been elucidated with DFT calc

150 ock) chains to better understand fundamental electronic structure in the f-block.

151 he calculations illustrate the complexity of electronic structure in this strongly delocalized superc

152 The growth mechanism and electronic structure in zone I are further discussed in

153 roscopy (sXAS) results reveal differences in electronic structures in the bulk and at the surface of

154 iginating from fairly compensated multi-band electronic structure, in full accordance with our first-

155 We performed a full mapping of the bulk electronic structure including the Fermi surface and Fer

156 on-layered nanomaterials, study their exotic electronic structures, introduce electronic-structure ma

157 This work details an electronic-structure investigation of [Fe(IV)(O)(L(NHC))

158 llow electrochemical characterization of the electronic structure, investigation of charge transport

159 The analysis shows that the {FeNO}(6) electronic structure is best described as Fe(III)-NO(neu

160 The electronic structure is computed using the WIEN2k code a

161 The electronic structure is corroborated by DFT and TD-DFT c

162 impact of this change on the momentum-space electronic structure is essential for understanding thei

163 nd experimental approach that looks into the electronic structure is proposed to improve accuracy of

164 heir exotic electronic structures, introduce electronic-structure manipulation strategies, and provid

165 Mean-field electronic structure methods like Hartree-Fock, semiloca

166 approach that uses accurate first-principles electronic structure methods to compute unique model par

167 -Plesset perturbation theory, fragment-based electronic structure methods, and diffusion Monte Carlo.

168 f the transverse ligands on the magnetic and electronic structure of 1-Dy were investigated through a

169 unambiguous assignment of the geometric and electronic structure of 1.

170 The contested electronic structure of [Cu(CF3)4](1-) is investigated w

171 The electronic structure of a charge density wave (CDW) syst

172 properties, and theoretical analysis of the electronic structure of a family of expanded bacteriochl

173 s regardless of the chemical composition and electronic structure of a material.

174 ce topology in mixed valence systems.How the electronic structure of a mixed-valence system changes w

175 challenge though is that key features of the electronic structure of an insulator (and its evolution)

176 The electronic structure of an insulator encodes essential s

177 Following this idea, here we report on the electronic structure of an ordered array of poly(para-ph

178 The high magnetic field electronic structure of bilayer graphene is enhanced by

179 The electronic structure of Bk(IO3)3 and Bk(IO3)4 were exami

180 cobalt phosphoselenide favorably change the electronic structure of cobalt selenide, assuring a rapi

181 the article discusses (i) measurement of the electronic structure of colloidal QDs and the influence

182 111} nanofacets, which favourably affect the electronic structure of CoO, assuring a rapid charge tra

183 ted herein is a comprehensive account of the electronic structure of corrole derivatives.

184 ions are used to determine the geometric and electronic structure of CuZ degrees , an intermediate fo

185 Just as in the original IrAl2.75 phase, the electronic structure of Fe14 Pd17 Al69 exhibits a pseudo

186 dy the influence of the nematic order on the electronic structure of FeSe and determine its exact ene

187 Here we report the ARPES study of the electronic structure of FeSe/STO(110).

188 onvenient and effective approach to tune the electronic structure of few-layer black phosphorus.

189 Here we experimentally demonstrate that the electronic structure of few-layer phosphorene varies sig

190 a p-n diode, to investigate the fundamental electronic structure of individual, partially supported

191 Based on the electronic structure of M and S, we classify the M.S com

192 efit from a 'bottom-up' approach whereby the electronic structure of magnetic molecules is chemically

193 Understanding and controlling the electronic structure of molecules is crucial when design

194 Here, we directly visualize the electronic structure of MoTe2, a recently proposed type-

195 ductivity in the cuprates.Exploration of the electronic structure of nickelates with similar crystal

196 A critical feature of the electronic structure of oxobenzene-bridged bisdithiazoly

197 ease from 0.7 to 7 nm because changes in the electronic structure of Pd surface atoms decrease their

198 The strongly layer-dependent electronic structure of phosphorene, in combination with

199 -ray absorption studies of the geometric and electronic structure of primarily heterogeneous Co, Ni,

200 are efficient nanocrystal emitters with the electronic structure of quantum wells, coupled to a phot

201 to resolve important aspects of the complex electronic structure of rare-earth nickelates, taking Nd

202 igh-resolution data provide insight into the electronic structure of SmB6, which reconciles many curr

203 currently no consensus for the band gap and electronic structure of ST12-Ge (tP12, P43212) due to ex

204 this phenomenon to repetitive changes in the electronic structure of superlattices such that charge c

205 The unusual intrinsic electronic structure of the [B12X12](2-) MCAs provides t

206 rutile IrO2 have provided insight about the electronic structure of the active X-ray amorphous phase

207 rcent of N atoms has a drastic effect on the electronic structure of the alloys.

208 hat is dependent on duplex integrity and the electronic structure of the analogue.

209 ure analyses illuminate the architecture and electronic structure of the BTSA unit versus other accep

210 is demonstrated at room temperature and the electronic structure of the C60-metal probe complex with

211 spectroscopy measurements indicate that the electronic structure of the Ca2IrO4 thin-films is simila

212 sents an elite strategy for fine turning the electronic structure of the catalytic centers, hence the

213 allows for parallels to be drawn between the electronic structure of the Co4O4 cubane model system an

214 uence of the trifluoroethoxide ligand on the electronic structure of the complex.

215 nd Hubbard model, which represents the local electronic structure of the copper-oxygen plane.

216 properties, which are only determined by the electronic structure of the cyanine-type backbone (appro

217 y states associated with the local intrinsic electronic structure of the edges of the perovskite laye

218 k that senses and responds to changes in the electronic structure of the flavin on the ultrafast time

219 theoretical framework, we show here that the electronic structure of the molecular crystals determine

220 approach has enabled the fine-tuning of the electronic structure of the organoboron species by modif

221 t is shown that accurate predictions for the electronic structure of the para-quinonimide anion requi

222 an unexpected reaction pathway in which the electronic structure of the phosphoramidite dramatically

223 The modulation of the electronic structure of the Pt shell by the nitride core

224 to the Pt, and thus favorable tuning of the electronic structure of the Pt.

225 lysis, which exploits the combination of the electronic structure of the QD core and the chemistry at

226 model, to directly experimentally probe the electronic structure of the S = 0 {FeNO}(6) compound [Fe

227 or these intermediates, we characterized the electronic structure of the stable compound Tp(tBu)Cu(II

228 ecause these choices dramatically impact the electronic structure of the system and, in turn, catalys

229 sent a significant step toward tailoring the electronic structure of these and other semiconductor pa

230 Despite numerous experimental reports, the electronic structure of these materials is still challen

231 stitution and organic functionalization, the electronic structure of these materials is systematicall

232 The electronic structure of these species therefore involves

233 g with an isoelectronic oxo, we quantify the electronic structure of this 5f(1) family by magnetometr

234 top apparatus to directly reveal the valence electronic structure of this transient intermediate stat

235 rong resemblances and key differences of the electronic structure of trilayer nickelate La4Ni3O10 com

236 Crystal and electronic structures of 380 nm BiFeO3 film grown on La

237 with different rotational angles change the electronic structures of bilayer MoS2 and produce two ne

238 ed two guiding principles for predicting the electronic structures of BN acene compounds: (1) Orienta

239 ight binding calculations to investigate the electronic structures of bulk 2H-MX2.

240 ermanium, tin, and lead homologues uniformly electronic structures of carbene analogues that are stab

241 the SCAN functional for accurate modeling of electronic structures of layered materials in high-throu

242 The definition of the geometric and electronic structures of metallozeolites has advanced to

243 The electronic structures of Mo carbide and carbyne species

244 The geometries and electronic structures of molecular ions featuring He ato

245 S and HR-XANES to gain new insights into the electronic structures of the actinide elements.

246 The electronic structures of the antifluorite-type compound

247 The molecular and electronic structures of these compounds were clearly el

248 scopic, and DFT studies reveal geometric and electronic structures of these Cu(II) organometallic com

249 The electronic structures of these mixed-valent complexes ha

250 ituent incorporation perturbs geometries and electronic structures of these nonplanar aromatics.

251 quantum chemistry to determine molecular and electronic structures of unligated (deoxy), CO-inhibited

252 ults indicate the controllability of lateral electronic structures of various ultrathin films by extr

253 Electronic structures of Zn2NF as well as ZnO0.2N0.5F0.3

254 e transition metal complex and metal surface electronic structure opens the possibility to control th

255 d from predicted crystal structures, such as electronic structure or mechanical properties.

256 t defects in TMDs and their influence on the electronic structure, photoluminescence, and electric tr

257 The emergent electronic structure picture reveals that Cu coordinatio

258 ysics, with the differences from the cuprate electronic structure potentially shedding light on the o

259 scheme of density functional theory to solve electronic structure problems in a wide variety of scien

260 Quantum computers can be used to address electronic-structure problems and problems in materials

261 onal methods have made solving even few-atom electronic-structure problems interesting for implementa

262 tensile strain strongly couples the atomic, electronic structure properties and the activity of the

263 e iron-carbon multiply bonded species reveal electronic structure properties indicative of a conforma

264 This review aims to give an overview of how electronic structure properties obtained from quantum ch

265 Electronic structure properties such as ballistic transm

266 understand the evolution of the optical and electronic structure properties with degree of functiona

267 of how a robust understanding of perovskite electronic structure provides fundamental insights into

268 Their electronic structure ranges from trivial insulators, to

269 study the changes in the local geometric and electronic structure related to these intrinsic point de

270 ture was clarified, while its reactivity and electronic structure remain under debate.

271 ia catalysts and their effect on the surface electronic structure remains unclear.

272 llic Ni(OH)2 nanosheets by engineering their electronic structure, representing a first metallic conf

273 nd is highly inefficient for high-throughput electronic structure screening calculations.

274 calculations confirm the method's impressive electronic structure sensitivity for excited-state inves

275 Electronic structure simulations corroborated structural

276 ported by density functional theory computed electronic structures, single crystal structures, and ex

277 +)), are quantitatively assessed in terms of electronic structure, solvation structure, and dynamics.

278 Studies of the electronic structure support open-shell intermediates, a

279 ensity functional theory calculations of the electronic-structure supporting the complex metallic con

280 This article reviews electronic structure techniques used to model molecular

281 favorable local coordination environment and electronic structure that enhance the energetics for OER

282 This can reveal much about the materials' electronic structure that is invisible in standard probe

283 n, the technologies of chemical dynamics and electronic structure theory are coupled so that the pote

284 From electronic structure theory we find that the theoretical

285 These fundamental questions in electronic structure theory, which have not been address

286 he simulation are obtained directly from the electronic structure theory.

287 ed explicitly with computationally demanding electronic structure theory.

288 uation of the potential energy surface using electronic structure theory.

289 e correct classical dynamics predicted by an electronic structure theory; (4) determine a deeper unde

290 absorption spectroscopy and first-principles electronic-structure theory.

291 roperties stemming from their characteristic electronic structure to highly efficient real-life techn

292 itate water dissociation, and fine tunes the electronic structure to weaken hydrogen adsorption towar

293 The triplet-state electronic structure was characteristic of the expected

294 ction analysis and local measurements of the electronic structure, we identify key structural motifs

295 congener were fully characterized, and their electronic structures were elucidated in a combined expe

296 roscopy was used to map the occupied valence electronic structure, while absorption and fluorescence

297 cal withC(C6H4)CH3)DPFN](NTf2)2, revealed an electronic structure with an unexpected partially deloca

298 However, many oxides have a more complex electronic structure, with charge, orbital and/or spin o

299 more significant quasi two-dimensional (2D) electronic structure, with the out-of-plane transport sh

300 nd a highly anisotropic in- and out-of-plane electronic structure, with the valence band maxima locat