ライフサイエンスコーパス: wave function

1 transfer excited state into the ground state wave function.

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

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

4 four WAVE-associated proteins in regulating WAVE function.

5 ing hydrogen nucleus as a quantum mechanical wave function.

6 presented by a three-dimensional vibrational wave function.

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

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

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

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

11 ing image contrast and manipulating electron wave functions.

12 pled spin states and corresponding tunneling wave functions.

13 een the initial and final proton vibrational wave functions.

14 between the reactant and product vibrational wave functions.

15 recover rigorous atom types from amino acid wave functions.

16 the reactant and product proton vibrational wave functions.

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

18 between the reactant and product vibrational wave functions.

19 otif to spatially separate electron and hole wave functions.

20 nsform separable and path-entangled biphoton wave functions.

21 ground states with manifestly ferromagnetic wave functions.

22 ng from the interpretation of the respective wave functions.

23 mechanical description of matter is electron wave functions.

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

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

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

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

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

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

30 However, wave function analysis shows relatively large LUMO occup

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

76 Wave function coherence times are 0.1 millisecond.

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

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

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

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

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

82 The wave functions correspond to those expected from pairs o

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

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

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

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

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

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

89 Wave function engineering techniques, developed in atomi

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

106 This wave function incorporates anisotropic covalency into th

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

127 Manipulating the wave function longitudinally not only provides an altern

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

148 Wave functions of planar molecules can be multiplied wit

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

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

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

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

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

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

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

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

157 Wave function overlap between the host and the guest is

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

196 The excitonic wave function was manipulated by controlling the optical

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

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

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

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

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

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

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

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