102 research outputs found
The Potential Energy Surface in Molecular Quantum Mechanics
The idea of a Potential Energy Surface (PES) forms the basis of almost all
accounts of the mechanisms of chemical reactions, and much of theoretical
molecular spectroscopy. It is assumed that, in principle, the PES can be
calculated by means of clamped-nuclei electronic structure calculations based
upon the Schr\"{o}dinger Coulomb Hamiltonian. This article is devoted to a
discussion of the origin of the idea, its development in the context of the Old
Quantum Theory, and its present status in the quantum mechanics of molecules.
It is argued that its present status must be regarded as uncertain.Comment: 18 pages, Proceedings of QSCP-XVII, Turku, Finland 201
A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry
We present here a review of the fundamental topics of Hartree-Fock theory in
Quantum Chemistry. From the molecular Hamiltonian, using and discussing the
Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock
equations for the electronic problem. Special emphasis is placed in the most
relevant mathematical aspects of the theoretical derivation of the final
equations, as well as in the results regarding the existence and uniqueness of
their solutions. All Hartree-Fock versions with different spin restrictions are
systematically extracted from the general case, thus providing a unifying
framework. Then, the discretization of the one-electron orbitals space is
reviewed and the Roothaan-Hall formalism introduced. This leads to a exposition
of the basic underlying concepts related to the construction and selection of
Gaussian basis sets, focusing in algorithmic efficiency issues. Finally, we
close the review with a section in which the most relevant modern developments
(specially those related to the design of linear-scaling methods) are commented
and linked to the issues discussed. The whole work is intentionally
introductory and rather self-contained, so that it may be useful for non
experts that aim to use quantum chemical methods in interdisciplinary
applications. Moreover, much material that is found scattered in the literature
has been put together here to facilitate comprehension and to serve as a handy
reference.Comment: 64 pages, 3 figures, tMPH2e.cls style file, doublesp, mathbbol and
subeqn package
Quantum Measurement Theory in Gravitational-Wave Detectors
The fast progress in improving the sensitivity of the gravitational-wave (GW)
detectors, we all have witnessed in the recent years, has propelled the
scientific community to the point, when quantum behaviour of such immense
measurement devices as kilometer-long interferometers starts to matter. The
time, when their sensitivity will be mainly limited by the quantum noise of
light is round the corner, and finding the ways to reduce it will become a
necessity. Therefore, the primary goal we pursued in this review was to
familiarize a broad spectrum of readers with the theory of quantum measurements
in the very form it finds application in the area of gravitational-wave
detection. We focus on how quantum noise arises in gravitational-wave
interferometers and what limitations it imposes on the achievable sensitivity.
We start from the very basic concepts and gradually advance to the general
linear quantum measurement theory and its application to the calculation of
quantum noise in the contemporary and planned interferometric detectors of
gravitational radiation of the first and second generation. Special attention
is paid to the concept of Standard Quantum Limit and the methods of its
surmounting.Comment: 147 pages, 46 figures, 1 table. Published in Living Reviews in
Relativit
Oxytocin attenuates feelings of hostility depending on emotional context and individuals' characteristics
In humans, oxytocin (OT) enhances prosocial behaviour. However, it is still unclear how the prosocial effects of OT are modulated by emotional features and/or individuals' characteristics. In a placebo-controlled design, we tested 20 healthy male volunteers to investigate these behavioural and neurophysiological modulations using magnetoencephalography. As an index of the individuals' characteristics, we used the empathy quotient (EQ), the autism spectrum quotient (AQ), and the systemising quotient (SQ). Only during the perception of another person's angry face was a higher SQ a significant predictor of OT-induced prosocial change, both in the behavioural and neurophysiological indicators. In addition, a lower EQ was only a significant predictor of OT-induced prosocial changes in the neurophysiological indicators during the perception of angry faces. Both on the behavioural and the neurophysiological level, the effects of OT were specific for anger and correlated with a higher SQ
Cytogenetic variation of repetitive DNA elements in Hoplias malabaricus (Characiformes - Erythrinidae) from white, black and clear water rivers of the Amazon basin
Abstract Hoplias malabaricus is a common fish species occurring in white, black and clear water rivers of the Amazon basin. Its large distribution across distinct aquatic environments can pose stressful conditions for dispersal and creates possibilities for the emergence of local adaptive profiles. We investigated the chromosomal localization of repetitive DNA markers (constitutive heterochromatin, rDNA and the transposable element REX-3) in populations from the Amazonas river (white water), the Negro river (black water) and the Tapajós river (clear water), in order to address the variation/association of cytogenomic features and environmental conditions. We found a conserved karyotypic macrostructure with a diploid number of 40 chromosomes (20 metacentrics + 20 submetacentrics) in all the samples. Heteromorphism in pair 14 was detected as evidence for the initial differentiation of an XX/XY system. Minor differences detected in the amount of repetitive DNA markers are interpreted as possible signatures of local adaptations to distinct aquatic environments
Skeletal Muscle Phenotypically Converts and Selectively Inhibits Metastatic Cells in Mice
Skeletal muscle is rarely a site of malignant metastasis; the molecular and cellular basis for this rarity is not understood. We report that myogenic cells exert pronounced effects upon co-culture with metastatic melanoma (B16-F10) or carcinoma (LLC1) cells including conversion to the myogenic lineage in vitro and in vivo, as well as inhibition of melanin production in melanoma cells coupled with cytotoxic and cytostatic effects. No effect is seen with non-tumorigenic cells. Tumor suppression assays reveal that the muscle-mediated tumor suppressor effects do not generate resistant clones but function through the down-regulation of the transcription factor MiTF, a master regulator of melanocyte development and a melanoma oncogene. Our findings point to skeletal muscle as a source of therapeutic agents in the treatment of metastatic cancers
Karyotypic conservatism in five species of Prochilodus (Characiformes, Prochilodontidae) disclosed by cytogenetic markers
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