Search results for "nimi"
showing 10 items of 596 documents
Antiguos puertos e islas en el litoral andaluz: cartografía, toponimia e historia
2003
Se trata de recordar y agradecer las enseñanzas del Dr. Rosselló y aplicarlas a las costas andaluzas, de cuyas variadas formas llaman la atención los procesos de aterramiento de la parte atlántica, donde hay lugares cuya situación actual no responde a su topónimo (Isla Cristina, San Juan del Puerto...). A estudios anteriores, añadimos noticias históricas y trazados de mapas, que señalan una rápida evolución, referido principalmente a tres ámbitos. La desembocadura del Guadiana, que pasa en época histórica de barras arenosas e islas a zonas cultivadas y urbanizaciones de playas; el antiguo estuario del río Piedras, con puertos aún en el XIX, que sustenta hoy marismas, naranjales y cultivos d…
Adversarial reverse mapping of equilibrated condensed-phase molecular structures
2020
A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a coarse-grained structure. Traditional schemes start from a rough coarse-to-fine mapping and perform further energy minimization and molecular dynamics simulations to equilibrate the system. In this study we introduce DeepBackmap: A deep neural network based approach to directly predict equilibrated molecular structures for condensed-phase systems. We use generative adversarial networks to learn the Boltzmann distribution from training data and realize reve…
Vibronic Relaxation Pathways in Molecular Spin Qubit Na9[Ho(W5O18)2]·35H2O under Pressure
2023
In order to explore how spectral sparsity and vibronic decoherence pathways can be controlled in a model qubit system with atomic clock transitions, we combined diamond anvil cell techniques with synchrotron-based far infrared spectroscopy and first-principles calculations to reveal the vibrational response of Na9[Ho(W5O18)2]·35H2O under compression. Because the hole in the phonon density of states acts to reduce the overlap between the phonons and f manifold excitations in this system, we postulated that pressure might move the HoO4 rocking, bending, and asymmetric stretching modes that couple with the MJ = ±5, ±2, and ±7 levels out of resonance, reducing their …
Theoretical study on hydration of symmetrically different diazanaphthalenes
2005
Abstract Quinazoline (symmetrical) and quinoxaline (unsymmetrical), diazanaphthalenes involved in certain biological reactions, have been studied computational with the purpose of comparing their protonation and covalent hydration mechanisms. Geometry optimizations of neutral, mono and diprotonated cations and hydrated products have been carried out at three levels of theory. Geometry optimizations were performed at HF, DFT/B3LYP levels of theory using 6-311G* basis set and single point energies were calculated at the MP2 level of theory using the same basis set. In agreement with experimental results, calculations predict a two steps mechanism resulting in a hydrated cation in which the OH…
A theoretical study of the electronic spectrum of styrene
1999
Abstract The electronic spectrum of styrene has been studied by using multiconfigurational second-order perturbation theory (CASPT2). The study includes geometry optimization of the ground state, the lowest triplet state, and the lowest singlet excited state. The covalent 2 1 A ′ state placed vertically at 4.34 eV is assigned to the first band. The 1 1 A ′→3 1 A ′ transition located at 4.97 eV is responsible for the second band. The most intense feature involves the 5 1 A ′ state, which is calculated to lie 6.19 eV above the ground state. The lowest singlet–singlet Rydberg transition (3s) is predicted to occur at 5.85 eV.
ChemInform Abstract: Spectroscopic and Theoretical Studies on the Internal Rotational Barrier of 1-Acetylcyclohexene
1987
Abstract MINDO-3 molecular orbital calculations with full geometry optimization have been carried out on 1-acetylcyclohexene (ACH) in order to estimate the rotational barrier for the acetyl group, and to localize the less energetic conformation. MNDO calculations have also been carried out for comparative purposes. Both methods point to the non-delocalized structure with the two π-clouds perpendicular to the less energetic conformation. A decomposition of the barrier energy by means of Fourier analysis is made in order to characterize the contributions to the barrier. The UV spectrum of ACH has been recorded both in vapor phase and in hexane solution. These spectra are related to the one ca…
Marine Isonitriles and Their Related Compounds.
2016
Marine isonitriles represent the largest group of natural products carrying the remarkable isocyanide moiety. Together with marine isothiocyanates and formamides, which originate from the same biosynthetic pathways, they offer diverse biological activities and in spite of their exotic nature they may constitute potential lead structures for pharmaceutical development. Among other biological activities, several marine isonitriles show antimalarial, antitubercular, antifouling and antiplasmodial effects. In contrast to terrestrial isonitriles, which are mostly derived from α-amino acids, the vast majority of marine representatives are of terpenoid origin. An overview of all known marine isoni…
Suomalaisen perheen yhteisen sukunimen lyhyt historia
2016
Viimeistään 1900-luvulta lähtien on ajateltu, että yhteinen sukunimi symboloi suomalaista perhettä julkisissa yhteyksissä ja muodostaa perheenjäsenten yhteisen identiteetin perustekijän. Suomen lainsäädännön mukaan naiset olivat kuitenkin velvollisia ottamaan aviomiehensä sukunimen vain lyhyen aikaa, 1930-luvulta 1980-luvulle ulottuvalla ajanjaksolla. Pohdin artikkelissani, miksi 1800-luvun lopun ja 1900-luvun alkuvuosikymmenten ajatusmaailma vaikutti hyvin pitkään suomalaisten sukunimistöön. peerReviewed
The Dialectics of Free Energy Minimization
2019
Karl Friston’s free energy minimization has been received with great enthusiasm. With good reason: it not only makes the bold claim to a unifying theory of the brain, but it is presented as an a priori principle applicable to living systems in general. In this article, we set out to show how the breadth of scope of Friston’s framework converges with the dialectics of Georg Hegel. Through an appeal to the work of Catherine Malabou, we aim to demonstrate how Friston not only reinvigorates Hegelian dialectics from the perspective of neuroscience, but that the implicit alignment with Hegel necessitates a reading of free energy minimization from the perspective of Hegel’s speculative philosophy.…
Quantum Query Complexity of Boolean Functions with Small On-Sets
2008
The main objective of this paper is to show that the quantum query complexity Q(f) of an N-bit Boolean function f is bounded by a function of a simple and natural parameter, i.e., M = |{x|f(x) = 1}| or the size of f's on-set. We prove that: (i) For $poly(N)\le M\le 2^{N^d}$ for some constant 0 < d < 1, the upper bound of Q(f) is $O(\sqrt{N\log M / \log N})$. This bound is tight, namely there is a Boolean function f such that $Q(f) = \Omega(\sqrt{N\log M / \log N})$. (ii) For the same range of M, the (also tight) lower bound of Q(f) is $\Omega(\sqrt{N})$. (iii) The average value of Q(f) is bounded from above and below by $Q(f) = O(\log M +\sqrt{N})$ and $Q(f) = \Omega (\log M/\log N+ \sqrt{N…