ライフサイエンスコーパス: electronic structure

1 spectroscopic signatures, and elucidate the electronic structure.

2 zation, unsaturated coordination, and unique electronic structure.

3 stability of the materials, as well as their electronic structure.

4 tructural features, magnetic properties, and electronic structure.

5 ith theoretical models that include detailed electronic structure.

6 lar binding energy of BAC on Au(111) and its electronic structure.

7 cusing on charge transfer, conductivity, and electronic structure.

8 etter control of the host-guest behavior and electronic structure.

9 e characteristic surface Fermi-arcs in their electronic structure.

10 ve effects in arrays of atoms with realistic electronic structure.

11 ically-precise thickness that dictates their electronic structure.

12 bonding is reflected in the condensed phase electronic structure.

13 akens the Fe=O bond and has an impact on the electronic structure.

14 t will demand a new capability to tailor the electronic structure.

15 imultaneous alteration of both atomistic and electronic structure.

16 ing is sufficiently long-range to modify the electronic structure.

17 rystal structures and seemingly very similar electronic structures.

18 ggering a thermodynamic balance of ionic and electronic structures.

19 tion or strain, forming materials with novel electronic structure(1-5).

20 For example, the quantum-confined 2D electronic structure aligns the exciton transition dipol

21 1,2-Azaborine's distinct electronic structure allowed the resolution of a mixture

22 This material has two Dirac crossings in its electronic structure along the Gamma-Z direction of the

23 On the basis of electronic structure analyses and (18)O isotope labeling

24 Periodic DFT and electronic structure analyses revealed weak C-H->Co sigm

25 Herein we present a detailed electronic-structure analysis of [Fe(V)(N)(TPP)] (1, TPP

26 llow for a like-for-like comparison of their electronic structure and a means of rationalising (somet

27 The layered electronic structure and appropriately designed band ali

28 uranium chemistry, enabling new insight into electronic structure and bonding in organouranium comple

29 tical insight into the structural diversity, electronic structure and bonding in uranium-alkyl chemis

30 d computational studies provide insight into electronic structure and bonding interactions in the U-C

31 Owing to the unique electronic structure and catalytic activity of Fe-N-C SA

32 The electronic structure and conduction mechanism of chalcog

33 provides abundant interfaces with favorable electronic structure and coordination environment toward

34 nterlayer twist') are of interest because of electronic structure and correlation phenomena (such as

35 sion spectroscopy has been used to probe the electronic structure and dynamics of photoexcited charge

36 ration and redistribution in controlling the electronic structure and emergent functionality of the h

37 ature and relative humidity using high-level electronic structure and kinetics calculations.

38 implementing controlled modifications to the electronic structure and magnetic properties of transiti

39 When combined with ab initio electronic structure and molecular dynamics calculations

40 due to the highly anisotropic nature of its electronic structure and phonon dispersions.

41 ded crucial insight on the interplay between electronic structure and photochromic activity, thus all

42 effect of excitonic coupling dynamics on the electronic structure and photophysical properties of the

43 tom, leading to profound changes in the RSNO electronic structure and reactivity.

44 Weighted mobility analysis can elucidate the electronic structure and scattering mechanisms in materi

45 Combined with electronic structure and statistical calculations, this

46 he combination of the experimental data with electronic structure and statistical RRKM calculations.

47 e also find that a detailed treatment of the electronic structure and the electron degeneracy pressur

48 the conductance are mainly related to their electronic structure and to the coupling to the metallic

49 an inversion in the compounds' excited-state electronic structure and undermining the ability of comp

50 lculations provide further insights into the electronic structures and charge transport properties of

51 perties is probed through an analysis of the electronic structures and chemical bonding of these comp

52 ies of these dyes were correlated with their electronic structures and excited-state natures predicte

53 cture, leading to remarkable layer-dependent electronic structures and highly anisotropic in-plane op

54 ew theoretical approaches dedicated to their electronic structures and optoelectronic properties, as

55 let energies, while a systematic analysis of electronic structures and photophysical properties provi

56 eling, how chemical substitution affects the electronic structures and radiative and nonradiative dec

57 Density functional calculations on the electronic structures and relative free energies of 5-ex

58 ridization provides important clues to their electronic structures and superconductive properties.

59 offered new opportunities to tailor both the electronic structures and the catalytic activities of th

60 The fundamental relationship between the electronic structures and the catalytic functions of the

61 (DFT) computational studies reveal different electronic structures and VT behavior for the four cobal

62 tween structural motifs in a catalyst, local electronic structure, and catalytic properties.

63 this remarkable phenomenon, microstructure, electronic structure, and charge transport of IGO:PVA fi

64 tive sites exposure and altering the surface electronic structure, and further summarize representati

65 owth, heterojunction electron-hole transfer, electronic structure, and luminescence within confined s

66 ly thin and smooth nature, highly tailorable electronic structure, and mass production compatibility

67 ulations the interplay between the geometry, electronic structure, and reactivity of palladium atoms,

68 tructure engineering effectively adjusts the electronic structure, and thus enhances the electronic c

69 Here we demonstrate the modulation of the electronic structure-and consequently the optical proper

70 interest because it is predicted to have an electronic structure appropriate for laser cooling(6), t

71 ates, pseudocapacity, limits of staging, and electronic structure are compared for bulk and 2D materi

72 nd defects, the local atomic arrangement and electronic structure are tuned so as to greatly increase

73 of 1a.Fp(+) is rationalized on the basis of electronic structure arguments and by comparison to trig

74 materials is thus dominated by the realistic electronic structure arising from fluctuations at the at

75 ualitative molecular orbital analysis of the electronic structure, as supported by electronic structu

76 In the insulating regime, the electronic structure associated with the effective total

77 by establishing that isomerism redefines the electronic structure at the catalytic reaction center vi

78 decreases is primarily due to the changes in electronic structure at the Re center.

79 level investigation probes the heterogeneous electronic structure at the single-nanoparticle level, a

80 ectron-electron correlations in defining the electronic structures at the Fermi energy.

81 Furthermore, we demonstrate a specific, electronic-structure-based descriptor for the hydrogen-b

82 pectroscopy provide unique information about electronic structure, but their interpretation has been

83 Electronic structure calculations (density functional th

84 scientific advances made by using real-time electronic structure calculations and provide an outlook

85 bination of crossed molecular beam data with electronic structure calculations and quasi-classical tr

86 dressing the multiconfigurational problem in electronic structure calculations and the role of expert

87 netic resonance spectroscopy, and correlated electronic structure calculations are combined to shed l

88 Furthermore, DFT electronic structure calculations are used to compute th

89 High-level quantum electronic structure calculations are used to provide a

90 Correlated electronic structure calculations confirm the presence o

91 sient conditions at temperatures near 350 K, electronic structure calculations employing density-func

92 Electronic structure calculations indicate that the insu

93 Electronic structure calculations reveal that phenyl-DPP

94 The above electronic structure calculations that produce appropria

95 We use electronic structure calculations to predict that 4'-n-p

96 y, magnetic susceptibility measurements, and electronic structure calculations using a DFT method.

97 Electronic structure calculations were performed to prov

98 steady-state emission quenching experiments, electronic structure calculations, and ultrafast transie

99 tions and hydrates has also been examined by electronic structure calculations, contributing to more

100 ic susceptibility measurements, supported by electronic structure calculations, demonstrate the prese

101 of the electronic structure, as supported by electronic structure calculations, reveals that the obse

102 sonance (ENDOR) spectroscopies, supported by electronic structure calculations, support a low-spin (S

103 For each compound, we perform complete electronic structure calculations, which include complet

104 phase vibrational spectroscopy combined with electronic structure calculations.

105 etic resonance (NMR), and rationalized using electronic structure calculations.

106 ergy of anion photoelectron spectroscopy and electronic structure calculations.

107 c behavior for K(3)Ir(2)O(6) is supported by electronic structure calculations.

108 is explained by molecular orbital theory and electronic structure calculations.

109 use neural-network quantum states to perform electronic structure calculations.

110 tered redox processes, a result supported by electronic structure calculations.

111 spectroscopic techniques and grand-canonical electronic-structure calculations in order to rigorously

112 Using grand-canonical electronic-structure calculations, we directly infer the

113 the measured pK(a) and that calculated with electronic-structure calculations.

114 veraged density matrix renormalization group electronic-structure calculations.

115 us on the layered In(2) O(3) system, and its electronic structure can be adjusted efficiently through

116 ed form, Cu(A) is a mixed valence pair whose electronic structure can be described using a potential

117 case of two-dimensional materials, disparate electronic structures can be realized even within a sing

118 le many nanographenes present a closed-shell electronic structure, certain molecular topologies may l

119 By probing both the electronic structure changes as well as nuclear dynamics

120 s similar to its carbonaceous analogues, the electronic structure changes associated with the introdu

121 results suggest that tautomerization-induced electronic structure changes can be exploited in COF pla

122 esis process by presenting the geometric and electronic structure characterization of the Cu(II)-boun

123 istidine coordination strategy and a complex electronic structure connecting the open shell iron d-or

124 ty functional theory calculations suggest an electronic structure consisting of a Mn(III) metal cente

125 antum functionalities requires access to the electronic structure, constituting the foundation of exq

126 realism in materials modeling: by "learning" electronic-structure data, ML-based interatomic potentia

127 ctroscopic parameters are consistent with an electronic structure description comprised of a high spi

128 al theory (DFT) and higher-level methods for electronic structure determination provide valuable quan

129 The versatile reactivity and nontrivial electronic structure effects, common for systems based o

130 These findings establish the unusual electronic-structure effects imparted by the strong-fiel

131 wed, focusing on geometric-structure design, electronic-structure engineering, and applications in el

132 tical, fully three-dimensional tomography of electronic structure even in microscopically small quant

133 The electronic structure exhibits two pairs of oscillatory e

134 rials provides a platform to engineer exotic electronic structures for a variety of applications.

135 y, and survey conjugated hybrids with unique electronic structures for sensor and device applications

136 way and reaction yield are determined by the electronic structures formed by the molecule-metal chemi

137 ing complex (OEC) of Photosystem II, and its electronic structure has been assigned to a homovalent M

138 lassical light source for studying molecular electronic structure has been of great interest in many

139 lack of a similarly precise measure of their electronic structure has hampered the development of syn

140 derstanding of their reactivity patterns and electronic structures has been difficult owing to their

141 l nitrides (TMNs), by virtue of their unique electronic structure, high electrical conductivity, supe

142 exchange couplings affect the excited-state electronic structure in a manner that introduces variabl

143 orrelation between photoinduced carriers and electronic structure in anisotropic crystals, which open

144 The changed electronic structure in fluorinated helicenes was reflec

145 rain-induced modifications to the atomic and electronic structure in graphene and first-principles si

146 ve been used to help explain the bonding and electronic structure in these unique diiron-N(2) complex

147 COF-420 are the main cause of the staggered electronic structure in this square grid of atomically-p

148 process with the rapidly changing transient electronic structures in XFEL experiments and shows how

149 iles and allow one to capture details of the electronic structure, including determination of the sig

150 We show here that the fundamental electronic structure instability that leads to Jahn-Tell

151 ein neighboring copper atoms having distinct electronic structures interact with two adsorbates to ca

152 chemistry by considering selected studies of electronic structure, interatomic potentials, and chemic

153 l growth, novel structure type, and striking electronic structure, Ir(2)In(8)S introduces a new mater

154 The electronic structure is a singlet, where the Fe(IV) and

155 Targeted modification of electronic structure is an important step in the optimiz

156 th those of related linear oligomers and the electronic structure is further evaluated by computation

157 eries of NiCu bimetallic surfaces, where the electronic structure is modulated by the ligand effect,

158 1), and the intrinsic link between shape and electronic structure is now firmly underpinned by molecu

159 e interfaces between materials with distinct electronic structures is crucial for the design and fabr

160 idization that creates these low-dimensional electronic structures is reviewed and connected to its f

161 Computational studies reveal an electronic structure mediated by the number of Li-N laye

162 vide a short introduction into excited-state electronic structure methods and approaches for nonadiab

163 First, we will survey the progress in electronic structure methods and atomistic catalyst mode

164 damental theory underlying various real-time electronic structure methods as well as advantages and d

165 can be adapted for use by a vast majority of electronic structure methods currently implemented in co

166 Real-time electronic structure methods provide an unprecedented vi

167 The fields of Electronic Structure Methods, Non-Adiabatic Molecular Dy

168 tic systems, that remain a challenge for all electronic structure methods.

169 This electronic structure modification increases the density-

170 This electronic structure not only gives rise to a high veloc

171 We find that the changes in the electronic structure occur in the limited range of the c

172 In addition, the electronic structure of 2 was examined computationally a

173 results provide fundamental insight into the electronic structure of 2DPs and present a route to tune

174 T chemistry is attributed to the delocalized electronic structure of [Co(13)C(2)(CO)(24)](4-).

175 eference (CASSCF) calculations show that the electronic structure of [Co(III)(TAML(sq))] is best desc

176 The unique electronic structure of [Cu(I)O(2)](3-) site suggests it

177 e first part of the review, we delineate the electronic structure of a diradical with its two degener

178 e opens a new way for measuring the internal electronic structure of a growing variety of insulating

179 lays a critical role in probing the detailed electronic structure of a molecule by probing light-matt

180 Herein, we discuss the generation and electronic structure of a Ni(III) -NH(2) species that un

181 cs and quantitatively assess the bonding and electronic structure of acene hydrocarbons.

182 ghts the importance of subtle changes in the electronic structure of an electrode material and how th

183 tantially the electron localization function electronic structure of benzene.

184 The connection between the electronic structure of C4 and C5 positions of 1,2-azabo

185 ch to generate quantitative insight into the electronic structure of complex materials is illustrated

186 Here, we present the detailed electronic structure of CrI[Formula: see text] and VI[Fo

187 ironment allows drastic perturbations in the electronic structure of Cu(A) sites with minor geometric

188 g is an effective strategy to manipulate the electronic structure of electrocatalysts to improve thei

189 Experimental studies of the electronic structure of excess electrons in liquids-arch

190 The unique electronic structure of GQDs confers functional attribut

191 ation of iridium sites and from the modified electronic structure of iridium with respect to a conven

192 This result suggests that the electronic structure of ITO thin films strongly depends

193 ovide unique insights into the chemistry and electronic structure of late 3d metal nitrides while pro

194 (DFT) is the standard formalism to study the electronic structure of matter at the atomic scale.

195 vious proposals that the manipulation of the electronic structure of metal ensembles by the introduct

196 Multifold degenerate points in the electronic structure of metals lead to exotic behaviors.

197 ort here an extensive study of transport and electronic structure of molecular junctions based on alk

198 vides new opportunities for manipulating the electronic structure of molecularly defined materials.

199 t problems in quantum chemistry, such as the electronic structure of molecules.

200 To mimic the electronic structure of optically addressable defect sit

201 n effective approach to favorably modify the electronic structure of PbSe using Ag doping coupled wit

202 n of the electron density resolves the local electronic structure of ScB(2) C(2) at sub-atomic resolu

203 ite is an important variable controlling the electronic structure of spinel oxides, the TM geometric

204 roscopy measurements reveal the metallic and electronic structure of the as-grown samples.

205 ew reactivity taking advantage of the unique electronic structure of the base metals.

206 The substituent effect on the electronic structure of the benzo[ e][1,2,4]triazine rin

207 The electronic structure of the catalytically active triradi

208 The electronic structure of the chloride-functionalized POV-

209 ical calculations aided in understanding the electronic structure of the cofactor in all (detectable)

210 The electronic structure of the digermavinylidene was invest

211 has been employed to probe the geometric and electronic structure of the E. coli periplasmic molybden

212 The electronic structure of the first example of An-MOF with

213 Here, we investigate the electronic structure of the five-layered Ba(2)Ca(4)Cu(5)

214 of siderophores can introduce changes to the electronic structure of the frontier orbitals, relevant

215 hich involves control of pai-conjugation and electronic structure of the knots.

216 ructure (XANES) spectrum is sensitive to the electronic structure of the metal center, and the high-s

217 The electronic structure of the metal-oxo active site is ana

218 radical anion, a consequence of the complex electronic structure of the neutral diradical, and provi

219 The electronic structure of the nitrogenase metal cofactors

220 ion spectroscopies affords resolution of the electronic structure of the oxygen-deficient cluster (ox

221 anics (QM) calculations to delineate how the electronic structure of the Pd-catalyzed C-C bond formin

222 re opportunities to tune the composition and electronic structure of the photoelectrode compared to b

223 bined with DFT calculations to determine the electronic structure of the positive polaron in PTB7-typ

224 The flexible electronic structure of the surface Fe sites, and their

225 within the delithiated LiNiO(2) optimize the electronic structure of the surface NiOOH to form stable

226 t due to the thinness of the sheets tune the electronic structure of the system for optimized oxygen

227 xidative coupling reaction is related to the electronic structure of the TABs through quantum-chemica

228 m derivatives that provides insight into the electronic structure of these complexes.

229 We attribute the unusual electronic structure of these compounds to the mixing of

230 However, the experimental studies of the electronic structure of these materials are still very s

231 The electronic structure of these sites has been the subject

232 electronic affinity of the active site, the electronic structure of Ti-OOH intermediates, or the mec

233 eper understanding and better control of the electronic structure of titanate films, substrates, and

234 uster calculations, we have investigated the electronic structure of titanium dichalcogenides TiX(2)

235 is likely responsible for the unconventional electronic structure of TiX(2) compounds and ultimately

236 tive is to provide a better insight into the electronic structure of TMDs.

237 in surface copper oxidation state and local electronic structure of zinc, electrons originating from

238 The electronic structures of 1 and 2 were investigated using

239 and lay the foundation for understanding the electronic structures of [Fe(4)S(4)](3+)-alkyl intermedi

240 The molecular and electronic structures of Cn(*), (Py)Cn(*), and 1.1/2MeOH

241 l constraints, photoisomerization rates, and electronic structures of photochromic molecules integrat

242 a practical control over both geometric and electronic structures of single-site catalysts at molecu

243 In this review, the syntheses and electronic structures of the geminal dianions are presen

244 tructural degrees of freedom that define the electronic structures of the heterojunctions.

245 The molecular and electronic structures of the ligand, each An(IV) complex

246 identify and characterise the geometric and electronic structures of the mid-gap states.

247 The electronic structures of the thermally robust [((tBu)dmx

248 These data have allowed us to map the electronic structures of this metallocenate family, incl

249 sts is an understanding of the geometric and electronic structure origins of these thermodynamic para

250 h minima and TSs and is compatible with many electronic structure packages.

251 to laser-induced breakdown (damage) and the electronic structure (pai-electron delocalization) of th

252 mixing enables targeted optimization of key electronic structure parameters.

253 n of the FeMoco, suggesting a more localized electronic structure picture than is typically assumed f

254 The interfacial electronic structure plays a critical role in the unders

255 chemistry and materials science, in areas of electronic structure, quantum statistical mechanics, and

256 The evolution of the electronic structure registered in the optical data can

257 roy' measurement strategy can be adopted for electronic-structure related XFEL experiments.

258 d dipyridylanthracenes change the steric and electronic structure, resulting in dramatically differen

259 n an intriguing evolution in its crystal and electronic structures, resulting in n-type thermoelectri

260 functional theory (DFT) calculations of the electronic structures reveal the same trend as the exper

261 surface termination, surface reactivity, and electronic structure (section 2).

262 , WS(2) , and WSe(2) monolayers with similar electronic structures show completely distinct light-mat

263 general modeling approaches in conventional electronic structure software packages: those that treat

264 This compound possesses a distonic electronic structure (spatially separate spin and charge

265 ere elucidated by a detailed analysis of the electronic structure, suggesting that one factor for the

266 Here, an original electronic structure tailoring of CoO by Ni and Zn dual

267 The complex electronic structure that arises is sensitive to the str

268 haracteristics related to their chemical and electronic structure that limit their selectivity, energ

269 support assignment of an open-shell singlet electronic structure that maintains a formal Fe(II) oxid

270 s porous materials with tunable chemical and electronic structures that can be used for improving the

271 In terms of the electronic structure, the anomalous Nernst effect (ANE)

272 nergies between ESI-MS defined SAC sites and electronic structure theory calculations become apparent

273 , with emphasis placed on the application of electronic structure theory to explore reactivity and el

274 anguage while weaving together fields across electronic structure theory, quantum electrodynamics, al

275 lysis targeting the AE-CCSDT(Q)/CBS level of electronic structure theory.

276 e, we reveal through laboratory experiments, electronic-structure theory, quasi-classical trajectory

277 properties such as the crystal symmetry and electronic structure, thereby enabling emergent phenomen

278 This type of electronic structure thus can be used as a target featur

279 nables investigations of the response of the electronic structure to irradiation with intense X-ray p

280 t-principles theoretical explorations of the electronic structure uncovered electronic stabilization

281 d on Ag(110) with different orientations and electronic structures, using a scanning tunneling micros

282 ne on silicon carbide to investigate lateral electronic structure variations in an adjacent single la

283 3) complexes that both validate and quantify electronic structure variations proposed to give rise to

284 on sigma(3) -P complexes have been proposed, electronic structure variations responsible for biphilic

285 This approach retains full access to the electronic structure via the wavefunction at force-field

286 (D)-acceptor (A) alignment on the materials electronic structure was probed for the first time using

287 In describing the electronic structure, we focus on the ability (or not) o

288 y functional theoretical analyses suggest an electronic structure wherein the manganese atom remains

289 he high mobility is closely related with its electronic structure, which has a sharp and deep valence

290 aneously provides quantitative assessment of electronic structure, which is still easy-to-understand

291 o an open-shell iron center leads to complex electronic structures, which is the reason Enemark-Felth

292 6) O(8) ] clusters in 1 have a unique stable electronic structure with (d-p)pai aromaticity, partiall

293 ing 2D kagome polymers have a characteristic electronic structure with a Dirac band sandwiched by two

294 , dopants and defects, and the change of the electronic structure with composition and short range or

295 e-light absorption, and compatibility of the electronic structure with fuel synthesis.

296 ves as a highly effective tool to modify the electronic structure with important ramifications on the

297 ucture reconstruction could directly connect electronic structure with the coveted quantum phenomena

298 This uses a specific electronic structure, with a wide tail of localized stat

299 study of compounds with similar crystal and electronic structure, with the aim of finding additional

300 properties, a detailed understanding of the electronic structure would be required.