ライフサイエンスコーパス: electron density

1 th zero electrical conductivity or with zero electron density.

2 ncentric flanking protrusions, and a central electron density.

3 -I-N](+) halogen bonds, independent of their electron density.

4 th is virtually unaffected by changes of the electron density.

5 ligands that allow pi delocalization of the electron density.

6 and 3 featuring zwitterionic distribution of electron density.

7 at oxygen coordinated to Mg has the greatest electron density.

8 the significant zwitterionic distribution of electron density.

9 ination of covalent radius, ionic radius and electron density.

10 3K27M cancer mutant peptide, better fits the electron density.

11 the plasma to Fermi liquid regime by varying electron density.

12 gy on nanocrystal composition and changes in electron density.

13 nd backbone fragments to locally explain the electron density.

14 icient map (mu map) that is a measure of the electron density.

15 m adjacent to the nucleophilic atom has high electron density.

16 ation enables the reconstruction of absolute electron densities.

17 l the balance between negative ions and free electron densities.

18 w strongly correlated electron liquid at low electron densities.

19 metallic behaviour across the whole range of electron densities.

20 to the centriole microtubules and appendage electron densities.

21 into a relatively dense surrounding medium (electron density ~10(3) centimeters(-3)) and has survive

22 y resolved gas temperatures (378-1438 K) and electron densities (2-5 x 10(14) cm(-3)).

23 that in addition to this mislocalization of electron density, a class II IN mutation and ALLINIs eac

24 ery sensitive to changes in the surface free electron density, a property that is unique to the near-

25 The influence of nucleophile electron density, alkene substitution pattern, tether le

26 h enhanced reactivity due to localization of electron density along a dicopper edge site.

27 y powerful concepts, experimentally only the electron densities and -energy levels are directly obser

28 d between QTAIM metrics (bond critical point electron densities and delocalization indices) and the a

29 bitals can produce identical total molecular electron densities and therefore molecular properties.

30 ility of anionic Ir complexes to share their electron density and accommodate higher oxidation states

31 (micro-EI-chip), which can precisely control electron density and adjust the frequency based on a mic

32 es by X-ray crystallography due to ambiguous electron density and by solution-state NMR spectroscopy

33 t Standalone contains, among other features: electron density and contact map visualizations, multipl

34 The plasma electron density and electrical conductivities in the ch

35 ined unstable capsids that lacked associated electron density and exhibited impairments in early post

36 ty functional theory calculations shows that electron density and hybridization at the delta position

37 , capable of accounting for heterogeneity in electron density and ionization potential.

38 Electron density and neutron scattering length density p

39 arge transfer, greatly enhanced by increased electron density and reduced aromaticity at chromophore

40 us, these core structures are independent of electron density and substituent modulations of the arom

41 Both the surface electron density and the associated Berry phase are rema

42 the formation of conical cores with internal electron density and the infectivity of a class II IN de

43 However, the free electron density and work function decrease as the Ni co

44 We propose that the electron density and, therefore, reactivity of the MoS2

45 and dispersion directly from self-consistent electron densities, and at the same time determines cont

46 exchange energy was proved for one- and two-electron densities, and conjectured for all densities.

47 The flexible BG loop is fully defined in the electron density, and does not contact the substrate deg

48 avity conformations become observable in the electron density, and over the series two other major co

49 Aromatic rings with high electron density are believed to interact strongly with

50 ) ligands could be ascribed to a decrease in electron density around the aluminum atom, which causes

51 nd shows the methane hydrogens as a shell of electron density around the central carbon, indicative o

52 nd limitation of utilizing the reconstructed electron density as a proxy for the state-of-charge.

53 ive analysis energies, volume of transferred electron density as provided by ETS-NOCV analysis, and d

54 s during apoptosis, including an increase in electron density as visualized by electron microscopy an

55 1, does not bind actin in vitro and that the electron density assigned to it in the original structur

56 large envelope protein spikes and no visible electron density associated with a Gag lattice.

57 were constructed to assess the net change in electron density associated with each NUV-NIR absorption

58 ted dependence between site reactivities and electron densities at the respective ring carbon atoms.

59 ion, a sulfate ion has been modeled into the electron density at a location similar to the S3 binding

60 disfavoring mechanisms that involve unpaired electron density at C3 of the indole ring.

61 h N-aliphatics prevented apFr, due to higher electron density at P.

62 revealed on Na and the negative Laplacian of electron density at the bond critical point further conf

63 The electron density at the bridge was tuned by substituents

64 lar orbital calculations revealed diminished electron density at the carbene nucleus upon photocycliz

65 actions respond differently to the degree of electron density at the metal center because they occur

66 ryl C-H borylation decreases with decreasing electron density at the metal center of the Ir catalyst,

67 orylation is less sensitive to the degree of electron density at the metal center of the Ir catalyst.

68 ced chemical enhancement is due to increased electron density at the noble-metal nanoparticles, and d

69 DNA lesions may reduce the electron density at the nucleobases, making them prone t

70 yer (ionic mechanism), and 2) changes in the electron density at the surface of a metal (electronic m

71 hat the electropositive uranium center pulls electron density away from the electron-rich rhenium cen

72 le and evidenced by geometric, magnetic, and electron density based aromaticity indices (HOMA, NICS-X

73 Electron-density-based intermolecular boundary surfaces

74 Databank concept assumes transferability of electron density between atoms in chemically equivalent

75 s) groups serve not only to further withdraw electron density but at the same time sterically shield

76 ffective control of localized transient free electron densities by temporally shaping the fs pulses.

77 and result from polarization of the Fmu-atom electron densities by the exposed core charges of the te

78 Using electron density calculations, we were able to predict t

79 CeH-BTC displays low steric hindrance and electron density compared to homogeneous organolanthanid

80 The terminal layer shows a reduced electron density compared to the following substrate lat

81 om is surrounded by a torus of xenon valence electron density comprised of the three valence electron

82 ound to Lmod2's ABS2 and WH2 domain, with no electron density connecting these two domains.

83 ed central portion of alpha1 and a bridge of electron density consistent with a predicted salt bridge

84 ctural studies with 6-CP and SAM also reveal electron density consistent with the ester product being

85 eate an intramembrane pocket with additional electron density corresponding to a bound cholesterol mo

86 Electron density corresponding to a diatomic molecule (p

87 response arises from the oscillation of free electron density created by the extra Re d-electron per

88 he tetrapyrrole, but for P-TMI the NTOs have electron density delocalized over the two units as a res

89 hed electron-hole recombination dynamics and electron density dependence of hole lifetimes.

90 esence of N-N bonds; and (3) distribution of electron density depends heavily on the structural patte

91 d via projected density of states (PDOS) and electron density difference iso-surface analyses and vib

92 The accurate electron density distribution and magnetic properties of

93 sures and from the experimentally determined electron density distribution at 7.7 GPa; the observatio

94 The electron density distribution is more diffuse between ad

95 , X-ray diffraction experiments supported by electron density distribution maps confirmed triphenylen

96 onstruction then yield the three-dimensional electron density distribution with a voxel size below 50

97 followed by the topological analysis of the electron density distribution within the formalism of Ba

98 in its ground state is fully defined by its electron density distribution.

99 imensions, CDI can thus recover the sample's electron density distribution.

100 o be essential in obtaining a more realistic electron density distribution.

101 The excited state electron density distributions are thus amenable to dire

102 also found for other molecules with atypical electron density distributions, e.g., cubane, bicyclo[2.

103 scenario in CN by displaying the calculated electron density distributions, from which the distinct

104 ich contradicts known chemistry and computed electron density distributions, originates in the assump

105 Electron density due to DNA was identifiable by the groo

106 lectively de-intercalated, which reduces the electron density due to the requirement of electroneutra

107 veals an evolution of lattice parameters and electron density during the crystallisation process and

108 The theoretical evaluation of electron density, electron localization function, Wannie

109 of the liquid water and the diffuse tail of electron density emanating from the metal surface.

110 The resulting models fit into electron density envelopes generated by small-angle x-ra

111 ular film leads to unusual redistribution of electron density: essential modification of nitrogen sit

112 that these features are due to a much higher electron density, excitation temperature, and robustness

113 d X-ray imaging of chemically active valence electron densities extremely challenging.

114 The xGen ensembles improved upon electron density fit compared with the PDB reference coo

115 nts a force field energy calculation with an electron density fitting restraint that yields an energy

116 The ultrafast spontaneous electron-density fluctuation dynamics in molecules is st

117 photon-coincidence signals give an image of electron-density fluctuations expressed through the four

118 ther side of the coin: the energy-minimizing electron densities for atomic species, as produced by 12

119 are soaked briefly in DHAP before freezing, electron density for a new molecule is observed, which w

120 r, as evidenced by a nearly complete loss of electron density for as many as 23 aa.

121 The structure revealed a well defined electron density for p261C and the phosphodiesterase and

122 ed, and this is partly due to the absence of electron density for the C-terminal domains in the x-ray

123 DA method, which automatically reveals clear electron density for the changed state-even from inaccur

124 ever, NADH binding significantly reduced the electron density for the isoalloxazine ring of FMN and i

125 The electron density for the ligand indicated a high occupan

126 vicinities and allows reconstruction of the electron densities from experimental structural data.

127 to ionic volumes by Bader's partitioning of electron densities from X-ray diffraction obtained via a

128 -C bond formation is assisted by the flow of electron density from a donor at C5 into an acceptor at

129 ar charge transfer (ICT) leads to a shift of electron density from electron-donating substituents, wh

130 s understandable in terms of the movement of electron density from phosphorus in the HOMO of PCO(-) t

131 t strongly bonded metals (Rh, Ir) transfer d-electron density from the adsorbed cluster to niobium at

132 ctronegative CN ligands withdraw antibonding electron density from the bonding region.

133 study electrons in solution, and to tune the electron density from the extremes of electrolytic throu

134 d is a result of extensive delocalization of electron density from the transition-metal center onto t

135 and steric protection of the core-localized electron density, highly delocalized polarons with mobil

136 te up to the ionosphere generating disturbed electron densities in the E and F regions.

137 plications is the need for homogeneous, high electron densities in three-dimensions (3D).

138 easuring the radial distribution function of electron density in >4000 viral images per sample, assig

139 Using this process flow, the electron density in a patterned Si/SiGe heterostructure

140 ions, which reveal snapshots of the evolving electron density in between the diffraction events.

141 anisotropic diffraction correction improves electron density in many cases but should be used with c

142 f both the inter-atomic distance and valence electron density in MGs, and result in the observed univ

143 4 Schottky junction, and increases the local electron density in MoB surface, confirmed by multiple s

144 ative insulin fold with incomplete or absent electron density in the C domain; complementary NMR stud

145 orbital overlap, which leads to an excellent electron density in the conduction level and thus to a h

146 ed weakening of the O-O bond from the higher electron density in the d orbital of copper are central

147 signals are corrected for the differences in electron density in the excited electronic state of the

148 val method we obtained the three-dimensional electron density in the film, buffer layer, and topmost

149 ogen that leads to a further decrease in the electron density in the N-oxyl radical.

150 have evidenced a significant decrease of the electron density in the porphyrin dimers 3 and 4 upon co

151 phers can utilize crowdsourcing to interpret electron density information and to produce structure so

152 , we combined high-resolution imaging and 3D electron density information provided by cryo-soft X-ray

153 detailed information on the distribution of electron density, interatomic distances, and the orienta

154 om inserts into the C-H bond and donates its electron density into the C-H bond's antibonding orbital

155 scopy reveal that delocalization of unpaired electron density into the cyanide pai* orbitals leads to

156 t of the coordination with the NHC injecting electron density into the metal nanocluster thus lowerin

157 transfer to a basic support hydroxyl group, electron density is distributed through the gold nanorod

158 multiple bonds between boron atoms to donate electron density is highlighted in reactions where dibor

159 only possible for delays </=1 mus, when the electron density is large enough to ensure collisional e

160 order, it has long been expected that as the electron density is lowered, the exchange energy gained

161 Rhodobacter sphaeroides in which some of the electron density is modeled as a porphyrin.

162 The best fit to the electron density is obtained from a model where the stru

163 al center via polarization of its sigma bond electron density, known as a Kubas complex, is the means

164 The resulting electron density map allowed for confident fitting of th

165 IHBP1's acidic domain was not defined in the electron density map but was positioned to interact with

166 of over 50% of the mass were fitted into the electron density map in a manner consistent with protein

167 a Bank and show that sharpening improves the electron density map in many cases across all resolution

168 re analyzed using an experimental MAD-phased electron density map that was calibrated to an absolute

169 An atomic model was built by combining the electron density map with bioinformatics without previou

170 though encapsulated SP is not visible on the electron density map, using calibrated FRET and order-of

171 Electron density mapping reveals the formation of Co-H-C

172 reprocessing produced small improvements in electron density maps and the refined atomic model.

173 Analyzing the rescaled electron density maps from 485 representative proteins r

174 Fitting of this atomic model to electron density maps from cryo-electron microscopy indi

175 With the use of partial models and electron density maps in searches for anomalously scatte

176 The electron density maps indicate that gas molecules prefer

177 We show that difference electron density maps of excellent quality can be obtain

178 ed high-resolution, time-resolved difference electron density maps of excellent quality with strong f

179 iCn3D can also display electron density maps or electron microscopy (EM) densit

180 Electron density maps show that NAD(+) does not bind to

181 he information contained in the experimental electron density maps to accurately determine the bindin

182 Li-ions to high depths of discharge, and use electron density maps to create a snapshot of ion diffus

183 symmetries, which can lead to indecipherable electron density maps, can be overcome.

184 Radial Distribution Function (RDF) methods, electron density maps, computational density functional

185 uctures of these Fab fragments into the cryo-electron density maps, we show that Fab fragments of ant

186 ous compounds without solid support from the electron density maps.

187 build and real-space refine structures into electron density maps.

188 l as the resulting refined atomic models and electron density maps.

189 nging to identify these conformations within electron density maps.

190 ob that identifies ligands from experimental electron density maps.

191 t, and has a strong impact on the quality of electron-density maps.

192 esidue, which is recognizable in the cryo-EM electron density, may function as an attachment site of

193 d LSPR properties and additionally high free electron density (N(e)) that arises predominantly from t

194 llustrate a Stark broadening analysis of the electron density Ne and temperature Te in a laser-induce

195 rrent relationship, current density (j), and electron density (ne), suggests that pulsed microdischar

196 We demonstrate that the electron density near the hydrogen nucleus in an OH(-) i

197 n temperatures of 1.9-2.3 million kelvin and electron densities of (0.7-4.0) x 10(22) per cubic centi

198 phene, such as chemical doping, have yielded electron densities of 9.5 x 10(12) e/cm(2) or below.

199 EPMM, we first reconstructed the aspherical electron density of 12 aminoglycoside-RNA complexes from

200 dition of the methylidyne radical to the pai-electron density of benzene leading eventually to a Jahn

201 The impact of tether length and electron density of both the nucleophile and olefin on t

202 ring structures as well as changes in the pi-electron density of edge states.

203 dition of the methylidyne radical to the pai-electron density of either C(3) H(4) isomer followed by

204 of polymer ligands and the enriched surface electron density of metal NPs through sigma-donation of

205 ation of Ni 3d and P 2p orbitals, enrich the electron density of Ni and P atoms nearby Pv, and facili

206 hemistry maximizes at a well-defined average electron density of Nmax approximately (1.4 +/- 0.4) x 1

207 The electron density of pyridines modulates the catalytic ac

208 ave been identified that involve donation of electron density of the carboxylate to the C horizontal

209 es can steer a "U-turn" ET-where the excited electron density of the donor is initially pushed away f

210 ttribute these changes to differences in the electron density of the electronic states of the structu

211 protecting groups, but not bulk, impacts the electron density of the glycal allyloxocarbenium system

212 An increased electron density of the halogen bond acceptor stabilizes

213 , the P-O bond formation via the donation of electron density of the nonbonding region of the carbony

214 Either manipulation modulates the electron density of the pair to prevent it from reestabl

215 The free electron density of the plasma is coupled to the inducti

216 The systematic change of electron density of the pyridine nitrogens upon alterati

217 hase, which is proportional to the projected electron density of the sample.

218 ctural map explains the vast majority of the electron density of the scaffold.

219 formation, which takes place via donation of electron density of the ylide carbon to the carbonyl car

220 , and developed a protocol that enhances the electron-density of the labeled cells while retaining th

221 This distortion of electron density off an interatomic axis is often descri

222 Reducing the electron density on 2-PyH(-)* could limit this protonati

223 ansition involving donation of the lone-pair electron density on both Sb(III) and Sn(II) to the POM.

224 Adsorption sites with abundant electron density on edges and surfaces of MoS2 can adsor

225 ue to overlap of azo nitrogens and increased electron density on heptazine nucleus due to the aromati

226 vatives complied with the notion that higher electron density on O-3 increased 1,3-syn-diaxial repuls

227 t demonstrates the influence of the relative electron density on the aryl substituent of the hyperval

228 ation Pt(II) centre to Pt(0) and decrease of electron density on the bromine atoms.

229 s per Preyssler cluster (corresponding to an electron density on the order of 10(21) cm(-3)) without

230 boron "ate" complexes (BACs) that alter the electron density on the oxygen atoms of catechol and, in

231 e the stability of 2-PyH(-)* by reducing its electron density on the ring.

232 We have investigated the influence of electron density on the three-center [N-I-N](+) halogen

233 steady-state analysis, it was found that the electron density on the ZnO surface increases with the v

234 e potential, leading to an increased surface electron density on ZnO, but simultaneously less overlap

235 ualize the geometrical structure, others the electron density or electron orbitals.

236 With decreasing electron density (or increasing interaction strength), t

237 us TiO(2) -coated ETL possesses an increased electron density owing to the presence of oxygen vacanci

238 nd electrical transport measurements) reveal electron density peaks at two symmetry-distinct intersti

239 Analysis of the XRR yields the electron density profile across the charged-interfaces a

240 lamellar diffraction was used to deduce the electron density profiles of each phase.

241 each phase was quantified by fitting of the electron density profiles with a newly invented basic li

242 iscussed the suitability of the Laplacian of electron density (QTAIM) and Adaptive Natural Density Pa

243 c angle and occur in adjacent or overlapping electron-density ranges; nevertheless, the origins of th

244 X-ray electron density reconstruction revealed increased mass/

245 polarization (repolarization) as a result of electron density redistribution.

246 DFT calculations identify electron-density redistribution and pinpoint why the TS

247 The resulting electron-density redistribution from Fe-H bonds to the m

248 , and (95)Mo ENDOR to illuminate the partial electron-density redistribution upon E(4)(H(2),2H) forma

249 denoted E(4)(2H)*), the extreme limit of the electron-density redistribution upon formation of E(4)(H

250 The overall structure consisted of a high electron density region, composed of the outer and inner

251 f the fine structure of the Laplacian of the electron density resolves the local electronic structure

252 The electron density revealed both alpha and beta anomers of

253 Analysis of the electron density (rho(r(BCP))), Laplacian ( (2)rho(r(BCP

254 s consistent with a small but non-negligible electron-density sharing between the C and Li atoms of t

255 ce dipole moments for these states show that electron density shifts toward the xylene ring for both

256 Electron density shows the inhibitors covalently attache

257 The electron density signal obtained from X-ray ptychography

258 onally optimized platinum catalyst with high electron density, simply regulated by dark/light conditi

259 For example, surfaces with substantial electron density spill-out give rise to electric fields

260 his process is facilitated by the release of electron density stored in the pi-system of the NDI liga

261 Electron density studies and subsequent analyses of the

262 The variations in volume fractions and electron densities suggest that these fast forming prima

263 particles with a narrow range and consistent electron density, suggesting a tightly packed Gag lattic

264 electronic flow associated to the changes in electron density supports a rationalization via two main

265 driven by short-range reorganization of the electron density taking place upon electronic excitation

266 ature, with many particles lacking organized electron densities that would correlate with a complete

267 mplete cores, and particles without distinct electron densities that would correlate with the capsid

268 trovirus-like particles with flat regions of electron density that did not follow viral membrane curv

269 tion analysis (EDA), as well as a variety of electron density theories all show the distinction of CS

270 escribed within the context of the molecular electron density theory (MEDT) at the omegaB97XD/6-311G(

271 ushing" mechanism that describes the flow of electron density through the reaction.

272 Photodoping allows electron densities to be tuned post-synthetically in ITO

273 this, we explicitly evaluate the response of electron density to a change in the system, at constant

274 We also use the unpaired electron density to analyze the superexchange contributi

275 s hydride was generated by adding sufficient electron density to the metal center such that it became

276 shell singlet transition state: iron donates electron density to weaken the C-N bond undergoing cleav

277 logen rather than hydrogen bonding and by an electron density topology analysis that identifies chara

278 Density functional theory and electron-density topology calculations support this conc

279 or the peptidic product, although decreasing electron density toward its C terminus indicated progres

280 on transfer (ET) by polarizing excited donor electron density toward the acceptor ("one-way" ET), a f

281 4 of the substrate, which allows movement of electron density toward the central double bond and thus

282 o the phosphorus atom in 5 precludes the pai-electron density transfer from the NHV to the phosphorus

283 s, increased vacuolation (tsp-2) and reduced electron density (tsp-3).

284 ally in a fully quantum potential created by electron density under the effect of strong laser pulse

285 ent Light Source (LCLS) to map the change in electron density using ultrafast x-ray scattering.

286 e scattering arises from correlations in the electron density variations and therefore contains infor

287 As we lower the electron density via gate bias, we find a sequence of ph

288 ike moment normalization procedure to orient electron density volumes and assess similarity with unpr

289 hese challenges can be overcome by comparing electron density volumes directly.

290 However, electron density was missing for the p59 N-terminal doma

291 ic waters using strong peaks in the MD water electron density was very good, and there also was subst

292 ispersion and using a model of intergalactic electron density, we place the source at a maximum redsh

293 From the electron density, we then calculated the electrostatic e

294 Compared to that of Ac1-140, increased electron densities were seen in the N-terminus of Ac1-10

295 measurement of the initial redistribution of electron density when the molecule 1,3-cyclohexadiene (C

296 notonically increases in the entire range of electron densities, while the energy-averaged mass satur

297 bridising trions in monolayer MoSe(2) at low electron densities with a microcavity mode, we realise t

298 as a function of T, pi delocalization of the electron density within R, and the order within the mole

299 ed to determine their efficacy in tuning the electron density within the BAC and the resulting oxidat

300 ugh a computationally tractable quantity-the electron density-without resorting to multi-electron wav