175 research outputs found
Static NLO susceptibilities: testing approximation schemes against exact results
The reliability of the approximations commonly adopted in the calculation of
static optical (hyper)polarizabilities is tested against exact results obtained
for an interesting toy-model. The model accounts for the principal features of
typical nonlinear organic materials with mobile electrons strongly coupled to
molecular vibrations. The approximations introduced in sum over states and
finite field schemes are analyzed in detail. Both the Born-Oppenheimer and the
clamped nucleus approximations turn out to be safe for molecules, whereas for
donor-acceptor charge transfer complexes deviations from adiabaticity are
expected. In the regime of low vibrational frequency, static susceptibilities
are strongly dominated by the successive derivatives of the potential energy
and large vibrational contributions to hyperpolarizabilities are found. In this
regime anharmonic corrections to hyperpolarizabilities are very large, and the
harmonic approximation, exact for the linear polarizability, turns out totally
inadequate for nonlinear responses. With increasing phonon frequency the role
of vibrations smoothly decreases, until, in the antiadiabatic (infinite
vibrational frequency) regime, vibrations do not contribute anymore to static
susceptibilities, and the purely electronic responses are regained.Comment: 9 pages, including 3 figure
Tapentadol. An effective option for the treatment of back pain
Back pain, including low back pain and neck pain, is the leading cause of disability worldwide. This type of pain is challenging to treat, since it presents both a nociceptive and a neuropathic component. The latter also contributes to the evolution of pain toward chronification. Treatment selection should therefore consider the ability to prevent this event. Tapentadol is characterized by a unique and innovative peculiar mechanism of action that makes it the first representative of a new class of central strong analgesics referred to as MOR-NRI. This molecule acts both on the nociceptive and neuropathic components of pain, and it can therefore be effective in the treatment of a mixed pain condition such as back pain. This narrative review discusses the rationale for the use of tapentadol in both low back pain and neck pain and presents available clinical data. Overall, data show that tapentadol prolonged release is a well-grounded treatment for chronic back pain, sustained by a strong mechanistic rationale and robust evidence. Given also the availability of long-term efficacy and safety data, we believe that this molecule should be considered as an elective therapy for chronic back pain
Qualidade do solo sob sistemas agroflorestais e agricultura tradicional no Bioma Floresta Atlântica.
the present study, we evaluated the influence of agroforestry systems and traditional agriculture on the physical attributes and biologicals of soil, using as reference a native forest area in Paraty, RJ. Levels of total soil organic carbon, as well as oxidizable fractions and aggregate stability, were analyzed, in addition to the activity and carbon and nitrogen content in the soil microbial biomass, in the 0?5 cm layer, in two distinct seasons (dry and rainy seasons)
Phase Transition in a One-Dimensional Extended Peierls-Hubbard Model with a Pulse of Oscillating Electric Field: I. Threshold Behavior in Ionic-to-Neutral Transition
Photoinduced dynamics of charge density and lattice displacements is
calculated by solving the time-dependent Schr\"odinger equation for a
one-dimensional extended Peierls-Hubbard model with alternating potentials for
the mixed-stack organic charge-transfer complex, TTF-CA. A pulse of oscillating
electric field is incorporated into the Peierls phase of the transfer integral.
The frequency, the amplitude, and the duration of the pulse are varied to study
the nonlinear and cooperative character of the photoinduced transition. When
the dimerized ionic phase is photoexcited, the threshold behavior is clearly
observed by plotting the final ionicity as a function of the increment of the
total energy. Above the threshold photoexcitation, the electronic state reaches
the neutral one with equidistant molecules after the electric field is turned
off. The transition is initiated by nucleation of a metastable neutral domain,
for which an electric field with frequency below the linear absorption peak is
more effective than that at the peak. When the pulse is strong and short, the
charge transfer takes place on the same time scale with the disappearance of
dimerization. As the pulse becomes weak and long, the dimerization-induced
polarization is disordered to restore the inversion symmetry on average before
the charge transfer takes place to bring the system neutral. Thus, a
paraelectric ionic phase is transiently realized by a weak electric field. It
is shown that infrared light also induces the ionic-to-neutral transition,
which is characterized by the threshold behavior.Comment: 24 pages, 11 figure
Supramolecular interactions in clusters of polar and polarizable molecules
We present a model for molecular materials made up of polar and polarizable
molecular units. A simple two state model is adopted for each molecular site
and only classical intermolecular interactions are accounted for, neglecting
any intermolecular overlap. The complex and interesting physics driven by
interactions among polar and polarizable molecules becomes fairly transparent
in the adopted model. Collective effects are recognized in the large variation
of the molecular polarity with supramolecular interactions, and cooperative
behavior shows up with the appearance, in attractive lattices, of discontinuous
charge crossovers. The mean-field approximation proves fairly accurate in the
description of the gs properties of MM, including static linear and non-linear
optical susceptibilities, apart from the region in the close proximity of the
discontinuous charge crossover. Sizeable deviations from the excitonic
description are recognized both in the excitation spectrum and in linear and
non-linear optical responses. New and interesting phenomena are recognized near
the discontinuous charge crossover for non-centrosymmetric clusters, where the
primary photoexcitation event corresponds to a multielectron transfer.Comment: 14 pages, including 11 figure
Giant infrared intensity of the Peierls mode at the neutral-ionic phase transition
We present exact diagonalization results on a modified Peierls-Hubbard model
for the neutral-ionic phase transition. The ground state potential energy
surface and the infrared intensity of the Peierls mode point to a strong,
non-linear electron-phonon coupling, with effects that are dominated by the
proximity to the electronic instability rather than by electronic correlations.
The huge infrared intensity of the Peierls mode at the ferroelectric
transition is related to the temperature dependence of the dielectric constant
of mixed-stack organic crystals.Comment: 4 pages, 4 figure
Effects of Lattice and Molecular Phonons on Photoinduced Neutral-to-Ionic Transition Dynamics in Tetrathiafulvalene--Chloranil
For electronic states and photoinduced charge dynamics near the neutral-ionic
transition in the mixed-stack charge-transfer complex
tetrathiafulvalene--chloranil (TTF-CA), we review the effects of Peierls
coupling to lattice phonons modulating transfer integrals and Holstein
couplings to molecular vibrations modulating site energies. The former
stabilizes the ionic phase and reduces discontinuities in the phase transition,
while the latter stabilizes the neutral phase and enhances the discontinuities.
To reproduce the experimentally observed ionicity, optical conductivity and
photoinduced charge dynamics, both couplings are quantitatively important. In
particular, strong Holstein couplings to form the highly-stabilized neutral
phase are necessary for the ionic phase to be a Mott insulator with large
ionicity. A comparison with the observed photoinduced charge dynamics indicates
the presence of strings of lattice dimerization in the neutral phase above the
transition temperature.Comment: 9 pages, 7 figures, accepted for publication in J. Phys. Soc. Jp
Can CHA2DS2-VASc and HAS–BLED Foresee the Presence of Cerebral Microbleeds, Lacunar and Non-Lacunar Infarcts in Elderly Patients With Atrial Fibrillation? Data From Strat–AF Study
Anticoagulants reduce embolic risk in atrial fibrillation (AF), despite increasing hemorrhagic risk. In this context, validity of congestive heart failure, hypertension, age ≥ 75 years, diabetes, stroke, vascular disease, age 65–74 years and sex category (CHA2DS2-VASc) and hypertension, abnormal renal/liver function, stroke, bleeding history or predisposition, labile international normalized ratio, elderly, drugs/alcohol concomitantly (HAS–BLED) scales, used to respectively evaluate thrombotic and hemorrhagic risks, is incomplete. In patients with AF, brain MRI has led to the increased detection of “asymptomatic” brain changes, particularly those related to small vessel disease, which also represent the pathologic substrate of intracranial hemorrhage, and silent brain infarcts, which are considered risk factors for ischemic stroke. Routine brain MRI in asymptomatic patients with AF is not yet recommended. Our aim was to test predictive ability of risk stratification scales on the presence of cerebral microbleeds, lacunar, and non-lacunar infarcts in 170 elderly patients with AF on oral anticoagulants. Ad hoc developed R algorithms were used to evaluate CHA2DS2-VASc and HAS–BLED sensitivity and specificity on the prediction of cerebrovascular lesions: (1) Maintaining original items' weights; (2) augmenting weights' range; (3) adding cognitive, motor, and depressive scores. Accuracy was poor for each outcome considering both scales either in phase 1 or phase 2. Accuracy was never improved by the addition of cognitive scores. The addition of motor and depressive scores to CHA2DS2-VASc improved accuracy for non-lacunar infarcts (sensitivity = 0.70, specificity = 0.85), and sensitivity for lacunar–infarcts (sensitivity = 0.74, specificity = 0.61). Our results are a very first step toward the attempt to identify those elderly patients with AF who would benefit most from brain MRI in risk stratification
Asteroids' physical models from combined dense and sparse photometry and scaling of the YORP effect by the observed obliquity distribution
The larger number of models of asteroid shapes and their rotational states
derived by the lightcurve inversion give us better insight into both the nature
of individual objects and the whole asteroid population. With a larger
statistical sample we can study the physical properties of asteroid
populations, such as main-belt asteroids or individual asteroid families, in
more detail. Shape models can also be used in combination with other types of
observational data (IR, adaptive optics images, stellar occultations), e.g., to
determine sizes and thermal properties. We use all available photometric data
of asteroids to derive their physical models by the lightcurve inversion method
and compare the observed pole latitude distributions of all asteroids with
known convex shape models with the simulated pole latitude distributions. We
used classical dense photometric lightcurves from several sources and
sparse-in-time photometry from the U.S. Naval Observatory in Flagstaff,
Catalina Sky Survey, and La Palma surveys (IAU codes 689, 703, 950) in the
lightcurve inversion method to determine asteroid convex models and their
rotational states. We also extended a simple dynamical model for the spin
evolution of asteroids used in our previous paper. We present 119 new asteroid
models derived from combined dense and sparse-in-time photometry. We discuss
the reliability of asteroid shape models derived only from Catalina Sky Survey
data (IAU code 703) and present 20 such models. By using different values for a
scaling parameter cYORP (corresponds to the magnitude of the YORP momentum) in
the dynamical model for the spin evolution and by comparing synthetics and
observed pole-latitude distributions, we were able to constrain the typical
values of the cYORP parameter as between 0.05 and 0.6.Comment: Accepted for publication in A&A, January 15, 201
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