ライフサイエンスコーパス: wave function

1 ter theory based on a Hartree-Fock reference wave function.

2 transfer excited state into the ground state wave function.

3 e thiol/Au contact leads to a more localized wave function.

4 hat a single hole forms a coherent molecular wave function.

5 four WAVE-associated proteins in regulating WAVE function.

6 ing hydrogen nucleus as a quantum mechanical wave function.

7 presented by a three-dimensional vibrational wave function.

8 y quantify the covalency of the ground-state wave function.

9 assumed in addition to the actual molecular wave function.

10 om the long-range coherence of the many-body wave function.

11 n well established that the gap may have a d-wave function.

12 the exponential complexity of the many-body wave function.

13 e between the two components of their vector wave function.

14 ssible through strongly overlapping electron wave functions.

15 ng from the interpretation of the respective wave functions.

16 mechanical description of matter is electron wave functions.

17 fy the Cu 3d character in their ground state wave functions.

18 pled spin states and corresponding tunneling wave functions.

19 een the initial and final proton vibrational wave functions.

20 d by measuring the critical behaviors of the wave functions.

21 between the reactant and product vibrational wave functions.

22 recover rigorous atom types from amino acid wave functions.

23 the reactant and product proton vibrational wave functions.

24 ns can be readily obtained from the computed wave functions.

25 between the reactant and product vibrational wave functions.

26 density-without resorting to multi-electron wave functions.

27 ference patterns in Bloch p(x) ip(y)-derived wave functions.

28 the reactant and product proton vibrational wave functions.

29 small charge and complex shape of electride wave functions.

30 ing image contrast and manipulating electron wave functions.

31 otif to spatially separate electron and hole wave functions.

32 nsform separable and path-entangled biphoton wave functions.

33 ground states with manifestly ferromagnetic wave functions.

34 n not only maximizes the overlap in electron wave functions across the interface, but also excites ph

35 spatially asymmetric distribution of carrier wave functions along the heterostructure.

36 MRMP2 using the CASSCF(4,4) wave function also favors the diradical mechanism.

37 pe of pyramid or truncated pyramid, the hole wave function always occupies the base because of the le

38 cc-pVTZ level and natural bond orbital (NBO) wave function analyses have shown that the favorable iso

39 Detailed wave function analyses of [1](*-) and [1](2-) reveal str

40 However, wave function analysis shows relatively large LUMO occup

41 ents are not able to couple with the singlet wave function and are thus blocked by the absence of ava

42 Such effects reflect symmetry of the wave function and can be considered as weak manifestatio

43 topological phases, write down ground state wave function and discover topological properties of sym

44 ron SOC with a fully optimized MCSCF triplet wave function and frozen core singlet as implemented by

45 e fractional Fourier transforms of exemplary wave functions and experimentally demonstrate the shift

46 We imaged the resulting anisotropic LL wave functions and found that they have a different orie

47 By analyzing the wave functions and interatomic separations, we provide a

48 molecules were compared to their calculated wave functions and predicted transitions.

49 the reactant and product proton vibrational wave functions and the dominance of the lowest energy re

50 of the quasiperiodic order in the electronic wave functions and the Fourier analysis of our results l

51 ation of multidimensional proton vibrational wave functions and the incorporation of multiple proton

52 s carried out, based on ab initio correlated wave functions and the topology of the electron density.

53 e natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities

54 rcritical states are expressed as spheroidal wave functions, and approximate analytical expressions a

55 de error cancellation, construction of trial wave functions, and efficiency considerations that allow

56 The phase of the electron wave function appears robust over length scales exceedin

57 esset second-order perturbation theory (MP2) wave functions appears to be essential in obtaining a mo

58 tselection, showing that only it and not the wave function approach can be accommodated within a time

59 Isotropic spatial wave functions are commonly considered for excitonic con

60 Wave functions are generated at the B3LYP/6-311+G(2d,p)/

61 The doublet multiconfiguration wave functions are shown to mix the "singlet" and "tripl

62 orthcoming for the following reasons: Huckel wave functions are simply calculated, and in some cases,

63 s, the electrons become delocalized, and all wave functions are spread over the full dot area.

64 s in conjunction with a state-averaged MCSCF wave function as implemented by Robb in Gaussian 98 and

65 he highest occupied molecular orbital (HOMO) wave function at Type 1 and Type 2 coppers and an intima

66 he bulk, molecular, or vacuum regions of the wave functions at molecule-semiconductor interfaces.

67 d (57)Fe Mossbauer spectroscopy coupled with wave function based complete active-space self-consisten

68 We argue that today, accurate wave function based first-principle calculations can be

69 Multicomponent wave function based methods, such as the coupled cluster

70 lly with either density functional theory or wave function based methods.

71 An extensive computational study using a wave function based multireference approach, viz.

72 copy, coupled with DFT and highly correlated wave function based multireference calculations.

73 nctional theory for periodic structures with wave function-based electron correlation methods for fin

74 a Kohn-Sham reference determinant as well as wave function-based methods based on coupled-cluster the

75 te prediction of DeltaE(ST) using correlated wave-function-based calculations.

76 Here, by using computationally efficient, wave-function-based electronic structure methods on incr

77 nciple) requirement that the overall nuclear wave function be antisymmetric to exchange of identical

78 times originate in the different overlaps of wave functions between the tetrahedral Au(4) building bl

79 Block-localized wave function (BLW) computations confirm that pi-conjuga

80 Ab inito valence bond block-localized wave function (BLW) computations reveal that despite hav

81 m, using our newly developed block-localized wave function (BLW) method.

82 rapolation methodology and a block localized wave function (BLW) methodology-were employed to determi

83 initio valence bond (VB) and block-localized wave function (BLW) methods to explore the electron tran

84 The block-localized wave function (BLW)-derived aromatic stabilization energ

85 rivial topological order from a ground state wave function, but is far from enough for fully determin

86 retained approximately 35% a-wave and <10% b-wave function by 18 hours PI.

87 ed a significant improvement in a-wave and b-wave functions by the LPC-diet, whereas the TAG-diet had

88 reproduced by the latter structure, which MR wave function calculations correctly identify as the mos

89 n-Sham density functional and multireference wave function calculations have been performed to charac

90 Multiconfigurational wave function calculations revealed that, indeed, the me

91 periodic structures, relativistic ab initio wave function calculations that incorporate spin-orbit c

92 ell as density functional and multireference wave function calculations.

93 s correctly predicted by multireference (MR) wave function calculations.

94 emperatures of 10(-2) kelvin, changes in the wave function can be made in nanoseconds.

95 v = 5/2 make the further prediction that the wave function can encode the interchange of two quasi-pa

96 rate that systematic machine learning of the wave function can reduce this complexity to a tractable

97 the internal strain, the overlap between the wave functions can be maximized so that the lifetime of

98 nanoheterostructures, the electron and hole wave functions can be tailored to produce efficient ligh

99 Normally, particle wave functions can be tuned transversely by an perpendic

100 e-space density matrix renormalization group wave functions can predict the correct spin-state orderi

101 to the challenge with an alternative to the wave function-centered interpretations: instead of a qua

102 ns of ground states show anticrossings where wave function characteristics are exchanged between adja

103 Wave function coherence times are 0.1 millisecond.

104 n the direction of propagation are immune to wave function collapse upon measurement as they result f

105 m the result is limited by the phenomenon of wave function collapse.

106 However, as we know, wave-function collapse is not related to thermal connect

107 Fourier transforms associated to all such KP wave functions commute with a differential operator.

108 lapse state; this state exhibits an electron wave function component that falls toward the nucleus, a

109 tion theory at the G0W0 level, starting with wave functions computed in ab initio molecular dynamics

110 -active-space self-consistent field (CASSCF) wave functions constructed from gauge-including atomic o

111 We report a longitudinal wave function control in single quantum dots with a magn

112 The wave functions correspond to those expected from pairs o

113 Insights into backbone geometry and wave function delocalization as a function of molecular

114 processes to arise from the hybrid nature of wave function delocalization over the linear and radial

115 This work demonstrating the electron wave functions delocalization dependent ultrasensitive L

116 excitons in the PDI monomer to excimers with wave functions delocalized over all five PDIs in the pen

117 excitons in the PDI monomer to excimers with wave functions delocalized over all five PDIs in the pen

118 ase of the bis-tricyanovinyl derivative, has wave function density on the chalcogen.

119 nteraction with the gold results in a hybrid wave function directed along the molecule bond axis, whe

120 Indeed, BECs enjoy a slowly expanding wave function, display a large spatial coherence and can

121 view of the symmetry of the "director wiggle wave functions," diversity of elastic colloidal atoms ca

122 s the ultrafast collapse of the photoexcited wave function due to nonadiabatic electronic transitions

123 erives from the "entanglement" of all photon wave functions due to their dependence on a common laser

124 tion for dynamically induced collapse of the wave-function during a quantum measurement.

125 Natural bond-orbital and block-localized wave-function energy decomposition analyses suggest that

126 Wave function engineering techniques, developed in atomi

127 Quantum confinement effects facilitate wave function engineering to sculpt the spatial distribu

128 Instead, their wave functions exhibit trigonal quasicrystalline order,

129 ial extent of the initial electron-hole pair wave function explicitly, which we show for the first ti

130 igurations in the description of the exciton wave function, facilitates rapid triplet pair formation

131 y property holds for operators associated to wave functions fixed by Wilson's sign involution but is

132 The particle-coordinate, normalized, wave function for the phonon vacuum state is exhibited.

133 s require interpretation of multideterminant wave functions for a highly covalent metal site.

134 the reactant and product proton vibrational wave functions for PCET.

135 lattice mismatch between InGaN and GaN, the wave functions for the holes and electrons are misaligne

136 ectron within the formalism of many-electron wave functions for the neutral and charged states.

137 linear changing of the confinement for hole wave function from base to apex, the center of effective

138 he reactant and product hydrogen vibrational wave functions (i.e., a vibrational overlap factor in th

139 terferometry to shape and image the electron wave function in atomic photoionization.

140 aping on the amplitude and phase of electron wave function in momentum space within the optical cycle

141 Here, we directly image the excitonic wave function in reciprocal space by measuring the momen

142 spatial delocalization of the triplet state wave function in systems with different numbers of porph

143 ace multiconfiguration self-consistent field wave function in terms of quasi-atomic orbitals.

144 tate into a highly delocalized excited-state wave function in the fluid's conduction band.

145 at the integral operator associated to every wave function in the infinite-dimensional adelic Grassma

146 een the emitted and trapped fractions of the wave function in the respective processes.

147 questions regarding the role of the particle wave function in these processes.

148 ons of all anyons from a single ground state wave function in two dimensions.

149 is technique, we examine the H2 two-electron wave function in which electron-electron correlation bey

150 he spatial distribution of electron and hole wave functions in CdSe/CdS quasi-type II quantum dots en

151 howing sheet-like transient electron or hole wave functions in LHPs.

152 Controlling single-particle wave functions in single semiconductor quantum dots is i

153 Efficient coupling of wave functions in vertex-oriented cube assemblies permit

154 taking advantage of the exponential decay of wave-function in a newly discovered nanometallic random

155 We present a method to map complete electron wave functions, including internal quantum phase informa

156 This wave function incorporates anisotropic covalency into th

157 ometry, calculation of the Trp510 electronic wave function indicates that Tyr503 is the static quench

158 s a result of delocalization of the electron wave function into the outer CdS shell or arms.

159 (Delta(T)), we restructure the spin-orbital wave functions into a previously unobserved [Formula: se

160 ce of the delocalization of confined exciton wave functions into the interfacial electronic states th

161 rpretation based on the MWI, namely that the wave function is a world density amplitude, not a probab

162 maximum value of the zero point vibrational wave function is almost coincident with a local potentia

163 s that the 5[Formula: see text] ground-state wave function is composed mainly of the [Formula: see te

164 is localized in the CdSe core while the hole wave function is confined in the CdTe crown.

165 e determined that the exciton center-of-mass wave function is confined to a radius of approximately 2

166 eparation of a good approximate ground-state wave function is described and demonstrated for a stretc

167 The localization of the wave function is driven by the efficient coupling to hig

168 Early in the reaction, the ground-state wave function is essentially the "singlet" VB function,

169 charges separate spatially, and the electron wave function is localized in the CdSe core while the ho

170 rther indicate that, upon T-TET, the triplet wave function is localized on the carotenoid in both dya

171 teractions, so that the symmetry of the pair wave function is other than an isotropic s-wave.

172 entameric complexes whose role in regulating WAVE function is presently unclear.

173 s the case even though the entire electronic wave function is propagated on a grid with appropriately

174 The wave function is read out with an inverted dc voltage, w

175 ic materials, the topology of the electronic wave function is strongly coupled to the structure of th

176 normalization of the relativistic three-body wave function is studied in detail.

177 lly equivalent samples in which the electron wave function is temporally coherent has so-far preclude

178 The spatial extent of electronic wave functions is probed by investigating the dependence

179 ttel-Kasuya-Yosida interaction even if their wave functions lack direct overlap.

180 e energetic disorder, polaronic effects, and wave function localization, the relevant parameters were

181 The small overlap of the proton vibrational wave functions localized on opposite sides of the proton

182 Manipulating the wave function longitudinally not only provides an altern

183 a degree of multireference character to the wave function manifests in an overestimation of the DFT-

184 te and that exhibit singular geometry of the wave function manifold, with major consequences for the

185 ers cycle around a closed path; instead, the wave function may acquire a measurable phase difference

186 Employing our block-localized wave function methodology, we determined the contributio

187 rine-sulfur, using accurate quantum-chemical wave function methods and noncovalent interaction (NCI)

188 ast, approaches utilizing small active space wave function methods may understate the stability of th

189 tional theory (DFT) and correlated ab initio wave function methods with atomistic molecular dynamics

190 on energies in reasonable agreement with the wave function methods, not only for the (1)npi* and (1)p

191 etail by using QM(DFT)/MM and multireference wave function methods.

192 cribed to differences in charge transfer and wave function mixing at the metal/molecule contact, incl

193 ction energy and the corresponding degree of wave-function mixing were obtained from the amide I prof

194 ty of the Fermi energy do not present simple wave function modes.

195 g in atomistic detail how the charge carrier wave function moves along a temperature gradient in an o

196 riginates from the Berry phase of electronic wave function near the Fermi energy E(F).

197 The best comparison was obtained using wave functions obtained with dielectric-dependent self-c

198 We have calculated the wave function of a hole on G, on GG, and on GGG surround

199 imension maps onto the absolute value of the wave function of a noninteracting Fermi gas.

200 Specifically, we use the single-electron wave function of a particle in a cylindrical potential w

201 that provides a persistent phase bias to the wave function of a quantum circuit.

202 The wave function of a Tonks-Girardeau (T-G) gas of strongly

203 have qualitatively defined the ground-state wave function of Cu(A) in terms of ligand field effects

204 The nature of the ground-state wave function of Cu(A) is compared to that of the well-d

205 ead to a strong modification of the relative wave function of excitons.

206 ization of photoexcited conduction electrons wave function of gold triangular nanoprism (Au TNP) in t

207 that the 38% S character in the ground state wave function of the blue-copper (BC) sites solely refle

208 Conversely, the wave function of the first excited state is predominantl

209 quantitative description of the ground-state wave function of the mixed-valence (MV) binuclear Cu(A)

210 IM topological analysis on the DFT-optimized wave function of the monosubstituted free-base porphyrin

211 ticular, the Brownian motion that drives the wave function of the system does not represent noise, bu

212 The ground state wave functions of all three NiL(2) complexes have more t

213 its source is atomic-scale lattice defects, wave functions of different symmetries can mix.

214 into account polaron formation, we find the wave functions of holes trapped on G, GG, or GGG to exte

215 states and establish whether the T(1)-state wave functions of MPZn(n) and PyrmMPZn(n) species manife

216 Wave functions of planar molecules can be multiplied wit

217 lace transforms associated to all bispectral wave functions of rank 1 reflect a differential operator

218 ime dynamics of exponentially large vibronic wave functions of real molecules.

219 , are used to determine how the energies and wave functions of the ground and excited states evolved

220 m the overlap between the dopant and exciton wave functions of the host lattice.

221 visual manner, directly from the 1-electron wave functions of the Huckel model.

222 chromophores is required to describe how the wave functions of the individual pigments combine to for

223 A method for characterising the wave-function of freely-propagating particles would prov

224 Characterizing and shaping the electron wave function on its natural timescale is of paramount i

225 We visualize the dependence of the wave function on the internuclear distance.

226 ol the mixing and interference of edge-state wave functions, one needs stable and tunable junctions.

227 late two alternative ground-state electronic wave functions optimized for electron entry and exit, re

228 Non-linear amplification of the travelling wave functioned over a broad frequency range and did not

229 these constraints by reducing electron-hole wave function overlap and exciton binding energy.

230 orientation, thereby optimizing the pai-pai wave function overlap and forming the NFE-like band.

231 wavelength with improvement in electron-hole wave function overlap and spontaneous emission rate as c

232 that overcomes the small proton vibrational wave function overlap associated with proton transfer.

233 Wave function overlap between the host and the guest is

234 er width is important for efficient hydrogen wave function overlap during catalysis.

235 tio of the hydrogen to deuterium vibrational wave function overlap for larger proton donor-acceptor d

236 l reorganizations controlling the hydrogenic wave function overlap will be dominated by regions of th

237 Is pack to give substantial intermolecular n wave function overlap, leading to an evolution of single

238 pack to give substantial intermolecular pai wave function overlap, leading to an evolution of single

239 osed to control the efficiency of hydrogenic wave function overlap.

240 nd Fe(IV)=O that supports optimal hydrogenic wave function overlap.

241 lysis via enhanced donor-acceptor hydrogenic wave function overlap.

242 shown to be driven by a competition between wave-function overlap of the 5d shell and the on-site ex

243 on cascade and thermalization, and excitonic wave-function overlap.

244 cular orbital (MO) analyses of the resulting wave functions provide a graphical representation of the

245 Quantized eigenenergies and their associated wave functions provide extensive information for predict

246 ove upon coupled cluster methods and Jastrow wave functions, reaching chemical accuracy or better.

247 l-space properties and observation of Landau wave functions remain elusive.

248 nsity, we establish benchmark values for the wave-function renormalization factor Z, the effective ma

249 tate reduced and oxidized proton vibrational wave functions, resulting in greater contributions from

250 xhibit weak mixing between constituent metal wave functions, resulting in sharp, single-atom-like ele

251 B-wave function retention was also greater in eyes infecte

252 cter as indicated by their spin contaminated wave functions, S2 not = 0.

253 and natural bond order analyses of the BaNH wave function show Ba-N pi bonds formed by electron dona

254 Yet, examination of the geometry and wave function showed that 2,6-quinone p-benzyne is a ver

255 pin polarization instead of a more prevalent wave function shrinking mechanism.

256 ield along the base-apex direction, the hole wave function shrinks in the base plane.

257 ory, about the meaning of the modulus of the wave function, so I use the interpretation based on the

258 ctral photon autocorrelations can unveil the wave function structure of any charged high-energy parti

259 mount of deprotonated-imine character in the wave function, such that large changes in state energies

260 ty functional theory (TD-DFT) and correlated wave function techniques.

261 moniae retained significantly less retinal A-wave function than eyes infected with an isogenic magA-m

262 n paths with different senses from a nuclear wave function that encircles a conical intersection.

263 racter, while oxyhemoglobin has a very mixed wave function that has 50-77% Fe(III) character and a pa

264 esult of a multiconfigurational ground-state wave function that has both an open-shell singlet f(13)(

265 Nematic quantum fluids with wave functions that break the underlying crystalline sym

266 nication between concentric macrocycles with wave functions that extend around their circumferences c

267 surface of the magnet, we observe electronic wave functions that take the form of drumheads, enabling

268 quantum diffusion of the radiating electron wave function, the emission from each species is highest

269 theory (PBE, B97D, M06-2X, and optB88-vdW), wave function theory (MP2, SCS(MI)-MP2, MP2.5, MP2.X, an

270 re compared to high-level MCG3/3//MC-QCISD/3 wave function theory and to results obtained by other de

271 nd density functional theory (DFT)/ab initio wave function theory calculations on an Am(3+) organomet

272 ramework, was investigated by multireference wave function theory.

273 n projection equations that are exact within wave function theory.

274 ron momentum k and the decay of the electron wave function through the semiconductor spacer layer, ou

275 ange by controlling the overlap of zero-mode wave functions through intentional sublattice symmetry b

276 nduction-band electron and valence-band hole wave functions through the choice of the core/shell mate

277 re of <6 and retained >60% a-wave and >50% b-wave function throughout 21 hours.

278 the diketiminate nitrogens perturb the iron wave function to a considerably lesser extent than the m

279 in plastocyanin, and the importance of this wave function to the lower reorganization energy and ET

280 Mappings of the molecular wave function to the quantum bits are described.

281 chemistry's use of orbitals and the need for wave functions to be antisymmetric causes computational-

282 ymmetry; and connection of their vibrational wave functions to two different reaction channels.

283 d to ab initio/density function theory (DFT) wave functions, to compute individual and pairwise orbit

284 tribution of one Cu to the ground-state spin wave function upon protonative loss of its His ligand.

285 shell away due to the delocalization of the wave function upon re-excitation.

286 By controlling the phase of the scattering wave function via a Feshbach resonance, we modified the

287 The excitonic wave function was manipulated by controlling the optical

288 y prepared singlet and triplet excited-state wave functions, we (i) show that the relative magnitudes

289 ate multireference configuration interaction wave functions, we demonstrate that the bonding in these

290 Grassmannians of Kadomtsev-Petviashvili (KP) wave functions, where the direct commutativity property

291 ledge concerning that object is given by its wave function", which can only describe probabilities of

292 nsideration of the underlying complex-valued wave function, which allows a better account of interfer

293 ic properties in contrast to the Schrodinger wave function, which remains an ensemble property.

294 ntly, such synergisms are deduced from model wave functions, which are assumed in addition to the act

295 n provides an extremely expressive family of wave functions, which is proved to be universal.

296 CASSCF calculations on 1_L yield a wave function with two closely weighted configurations,

297 struct the rotational dynamics of the Landau wave functions with angular frequency ~100 GHz.

298 gh-energy states generates electron and hole wave functions with reduced overlap, which likely act as

299 atures spatially separated electron and hole wave functions, with electrons delocalized in 3D and hol

300 ms that are embedded in the actual molecular wave function, without arbitrary assumptions.