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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                           Using a controlled semiclassical approach that includes all phase-space Ber
6 elf-exchange reactions are calculated with a semiclassical approach, in which all electrons and the t
7 ts from a Kubo formalism that complement the semiclassical approach.
8  explosion in classical, quasiclassical, and semiclassical approaches that yield near-exact results f
9            We also emphasize newly developed semiclassical approaches, based on the Gaussian approxim
10 at quantum oscillations at high field beyond semiclassical approximations, and find clear and robust
11 hase transition, subtle deviations from this semiclassical behavior are observed, which are consisten
12 than the value of 3.26 expected for strictly semiclassical behavior) is estimated, suggesting the pre
13 tron relaxation time, which was fed into the semiclassical Boltzmann transport equation to be solved
14 ying density functional theory combined with semiclassical Boltzmann transport theory.
15 i) nonlocal, density-based functionals, (ii) semiclassical C6-based, and (iii) one-electron effective
16                                              Semiclassical calculations employing canonical variation
17            We present quantum mechanical and semiclassical calculations of the elastic scattering dif
18 ycoform is well above the range expected for semiclassical-classical (no tunneling) reactions (upper
19                                          The semiclassical contribution is modelled by a quantum mass
20 ation rate coefficient is quantified using a semiclassical description in conjunction with an analysi
21 ese results also experimentally validate the semiclassical description of wavepacket motion in geomet
22                 We, therefore, use ab initio semiclassical dynamics to study decoherence in a sequenc
23 om 1100 to 4500 cm(-1) and can be modeled by semiclassical electron transfer theory.
24                             We integrate the semiclassical equations of (spherically symmetric) stell
25 e relatively close agreement between various semiclassical estimates of T(1) lends support to the app
26                             Here we derive a semiclassical extension of quantum mechanics that applie
27  S(0) transition by the first application of semiclassical golden-rule instanton theory in conjunctio
28              We present strong evidence that semiclassical gravity can give place to self-consistent
29     Variational transition-state theory with semiclassical ground-state tunneling was used for the ca
30                                              Semiclassical instanton theory provides a reliable and p
31                All three methods yield a new semiclassical limit (4.8), above which tunneling must be
32                               We found a new semiclassical limit (e.g., 4.8 for H/T to D/T kinetic is
33  kinetic isotope effects are well within the semiclassical limit and are much smaller than those meas
34 ope effects, maintaining the ratio above the semiclassical limit for the indication of tunneling in t
35 uivalent to the gravitational picture in the semiclassical limit of an infinite number of qubits(9).
36 e experimentally observed KIE lies below the semiclassical limit, our calculations suggest that appro
37 ltaE(a) values appear to be greater than the semiclassical limits and thus suggest a tunneling mechan
38   Chlorine kinetic isotope effects exceeding semiclassical limits were observed in enzyme-catalyzed r
39 en evaluated and interpreted in terms of the semiclassical Marcus theory for electron transfer.
40 perature dependence of the rate constants to semiclassical Marcus theory gave lambda of 0.39 eV and 0
41 theoretical models ranging from Arrhenius to semiclassical Marcus theory, combined with computational
42 ese two data sets are thus well described by semiclassical Marcus theory, providing a strong validati
43 in MeCN), as compared to that predicted from semiclassical Marcus theory, supports a charge transfer
44                     By fitting these data to semiclassical Marcus theory, the reorganizational energy
45  transition can be well described by using a semiclassical mean-field treatment of the transverse-fie
46          For the monolayer devices, we found semiclassical mean-free paths up to 0.9 mum, with the na
47 )/A(D)) of unity are generally ascribed to a semiclassical mechanism.
48 duce a quantum mechanics/molecular mechanics semiclassical method for studying the solvation process
49 sing a combination of exact diagonalization, semiclassical methods, and spin-wave approximations, whi
50 ies is reproduced with the three-dimensional semiclassical model and shown to be due to a transition
51  assigning a hydrogen transfer reaction to a semiclassical model based solely on an Arrhenius prefact
52                          A three-dimensional semiclassical model is used to study double ionization o
53                                            A semiclassical model of the electronic response of a meta
54                             It is based on a semiclassical model that classifies all the channel elec
55 h detailed numerical calculations based on a semiclassical model that provides insight into the under
56                    Using a three-dimensional semiclassical model, we identify the pathways that preva
57 nation of ultrafast optical spectroscopy and semiclassical modeling, the photothermal properties of v
58 rgy transfer mechanism is often described by semiclassical models that invoke 'hopping' of excited-st
59                                              Semiclassical molecular dynamics simulations have been c
60                                          The semiclassical (no tunneling) limit used hereto (e.g., 3.
61     Both effects are significantly above the semiclassical (no-tunneling) predicted values and indica
62                              We also develop semiclassical one-electron models of such diskotic syste
63                    By introducing two tools--semiclassical phase-space quantization and a numerical i
64 ng model of Joule heating relies on a simple semiclassical picture in which electrons collide with th
65 r tunneling is based on the breakdown of the semiclassical prediction for the relationship among the
66 h MAH and MA(+) are inflated relative to the semiclassical prediction on the basis of the KIE/EIE com
67        These data are in good agreement with semiclassical predictions for correlated single-electron
68 lian geometric phases(18,19) that affect the semiclassical propagation of wavepackets(20), leading to
69          We report the implementation of the semiclassical quantum Fourier transform in a system of t
70 n frequency corresponds to the difference of semiclassical quasiparticle (QP) orbits of two bands, wh
71  has been explained using a phenomenological semiclassical random resistor network model.
72 s prefactor KIEs (AH/AD) fall outside of the semiclassical range near unity.
73 ata factor the kinetic isotope effect into a semiclassical reactant-state component, with a null valu
74                  We applied multidimensional semiclassical reaction path methodology with microcanoni
75 ts, this article also emphasizes that future semiclassical simulations of intersystem crossing (which
76 se two-dimensional infrared spectroscopy and semiclassical simulations to examine how water molecules
77 o the system than found by naive counting in semiclassical statistical mechanics.
78           A combination of path integral and semiclassical techniques is used to calculate the single
79  Landau-Teller-Zwanzig model and a number of semiclassical theories of resonant and two-phonon vibrat
80                                              Semiclassical theory is used to analyze the origin of th
81      Building on the recent development of a semiclassical Thomas-Fermi model to tune the metallicity
82 r, and their behavior is best described by a semiclassical three state model.
83                             Application of a semiclassical three-state model of mixed valency to comp
84        We proved that such systems behave as semiclassical time crystals (TCs).
85 into CPA formation via the implementation of semiclassical tools.
86 nd V(2)/K(p) are not adequately explained by semiclassical transition state theory and are better exp
87 rate of proton movement was determined using semiclassical transition-state theory and was found to b
88 lusters are shown to follow naturally from a semiclassical treatment of the ligand field, which becom
89                   Here, we develop a minimal semiclassical two-pocket model-comprising a Dirac cone a
90 are required for this task, a more efficient semiclassical version can be used, for which only single
91 dynamics, mass spectrometry experiments, and semiclassical vibrational spectra.
92 l mol(-1), appears to be inconsistent with a semiclassical view of the isotope effect, and suggests e
93 ransition state (ts) geometries, and primary semiclassical (without tunneling) kinetic isotope effect