ライフサイエンスコーパス: semiclassical

1 rotations, whereas the dc transport is still semiclassical.

2 ntum time-frequency spectrum and an extended semiclassical analysis, the roles of multiphoton and mul

3 ntum time-frequency spectrum and an extended semiclassical analysis, we explore in-depth the roles of

4 he activation barrier; within the context of semiclassical and quantum mechanical electron transfer t

5 elf-exchange reactions are calculated with a semiclassical approach, in which all electrons and the t

6 at quantum oscillations at high field beyond semiclassical approximations, and find clear and robust

7 than the value of 3.26 expected for strictly semiclassical behavior) is estimated, suggesting the pre

8 i) nonlocal, density-based functionals, (ii) semiclassical C6-based, and (iii) one-electron effective

9 Semiclassical calculations employing canonical variation

10 ycoform is well above the range expected for semiclassical-classical (no tunneling) reactions (upper

11 om 1100 to 4500 cm(-1) and can be modeled by semiclassical electron transfer theory.

12 e relatively close agreement between various semiclassical estimates of T(1) lends support to the app

13 Here we derive a semiclassical extension of quantum mechanics that applie

14 Variational transition-state theory with semiclassical ground-state tunneling was used for the ca

15 All three methods yield a new semiclassical limit (4.8), above which tunneling must be

16 We found a new semiclassical limit (e.g., 4.8 for H/T to D/T kinetic is

17 kinetic isotope effects are well within the semiclassical limit and are much smaller than those meas

18 ope effects, maintaining the ratio above the semiclassical limit for the indication of tunneling in t

19 e experimentally observed KIE lies below the semiclassical limit, our calculations suggest that appro

20 ltaE(a) values appear to be greater than the semiclassical limits and thus suggest a tunneling mechan

21 Chlorine kinetic isotope effects exceeding semiclassical limits were observed in enzyme-catalyzed r

22 en evaluated and interpreted in terms of the semiclassical Marcus theory for electron transfer.

23 perature dependence of the rate constants to semiclassical Marcus theory gave lambda of 0.39 eV and 0

24 ese two data sets are thus well described by semiclassical Marcus theory, providing a strong validati

25 in MeCN), as compared to that predicted from semiclassical Marcus theory, supports a charge transfer

26 By fitting these data to semiclassical Marcus theory, the reorganizational energy

27 For the monolayer devices, we found semiclassical mean-free paths up to 0.9 mum, with the na

28 )/A(D)) of unity are generally ascribed to a semiclassical mechanism.

29 ies is reproduced with the three-dimensional semiclassical model and shown to be due to a transition

30 assigning a hydrogen transfer reaction to a semiclassical model based solely on an Arrhenius prefact

31 A three-dimensional semiclassical model is used to study double ionization o

32 A semiclassical model of the electronic response of a meta

33 It is based on a semiclassical model that classifies all the channel elec

34 h detailed numerical calculations based on a semiclassical model that provides insight into the under

35 rgy transfer mechanism is often described by semiclassical models that invoke 'hopping' of excited-st

36 Semiclassical molecular dynamics simulations have been c

37 The semiclassical (no tunneling) limit used hereto (e.g., 3.

38 Both effects are significantly above the semiclassical (no-tunneling) predicted values and indica

39 We also develop semiclassical one-electron models of such diskotic syste

40 By introducing two tools--semiclassical phase-space quantization and a numerical i

41 ng model of Joule heating relies on a simple semiclassical picture in which electrons collide with th

42 r tunneling is based on the breakdown of the semiclassical prediction for the relationship among the

43 These data are in good agreement with semiclassical predictions for correlated single-electron

44 We report the implementation of the semiclassical quantum Fourier transform in a system of t

45 has been explained using a phenomenological semiclassical random resistor network model.

46 s prefactor KIEs (AH/AD) fall outside of the semiclassical range near unity.

47 ata factor the kinetic isotope effect into a semiclassical reactant-state component, with a null valu

48 A combination of path integral and semiclassical techniques is used to calculate the single

49 Landau-Teller-Zwanzig model and a number of semiclassical theories of resonant and two-phonon vibrat

50 Semiclassical theory is used to analyze the origin of th

51 r, and their behavior is best described by a semiclassical three state model.

52 Application of a semiclassical three-state model of mixed valency to comp

53 nd V(2)/K(p) are not adequately explained by semiclassical transition state theory and are better exp

54 rate of proton movement was determined using semiclassical transition-state theory and was found to b

55 are required for this task, a more efficient semiclassical version can be used, for which only single

56 dynamics, mass spectrometry experiments, and semiclassical vibrational spectra.

57 l mol(-1), appears to be inconsistent with a semiclassical view of the isotope effect, and suggests e

58 ransition state (ts) geometries, and primary semiclassical (without tunneling) kinetic isotope effect