Search results for " function"

Hybrid Quantum Mechanics/Molecular Mechanics Simulations with Two-Dimensional Interpolated Corrections:  Application to Enzymatic Processes

2006

Hybrid quantum mechanics/molecular mechanics (QM/MM) techniques are widely used to study chemical reactions in large systems. Because of the computational cost associated with the high dimensionality of these systems, the quantum description is usually restricted to low-level methods, such as semiempirical Hamiltonians. In some cases, the description obtained at this computational level is quite poor and corrections must be considered. We here propose a simple but efficient way to include higher-level corrections to be used in potential energy surface explorations and in the calculation of potentials of mean force. We evaluate a correction energy term as the difference between a high-level …

PREPARATION AND CHARACTERIZATION OF BIOPOLYMERIC POROUS STRUCTURES FOR ADVANCED APPLICATIONS

Porous biopolymers received an increasing academic and industrial interest finding application in several fields such as tissue engineering, bioprocess intensification and waste removal. Tissue engineering combines the knowledge of materials science and bioengineering in order to develop structures able to substitute and restore the normal function of injured or diseased tissues. In this context, polymeric 3D or 2D scaffolds are widely investigated as temporary cell guidance during the tissue restore. Porous biomaterials can offer a versatile and cost effective way for immobilization of filamentous microorganisms in submerged fermentation processes for the production of biologically active …

The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2)

1995

A detailedab initio study of the molecular structure and rotational barriers of biphenyl has been performed. First, non-dynamical correlation effects involving the π system are taken into account at the CASSCF level. These wave functions are subsequently employed as reference functions in a multiconfigurational second-order perturbation treatment (CASPT2). The performance single-reference approaches is in addition analysed. The molecular geometries of biphenyl in twisted, coplanar, and perpendicular conformations have been optimized at the CASSCF level. A rotational angle of 44.3° is predicted for the minimum energy conformer in agreement with gas-phase electron diffraction data (44.4±1.2°)…

A computational study of some electric and magnetic properties of gaseous BF3 and BCl3

2005

We present the results of an extended computational study of the electric and magnetic properties connected to Cotton-Mouton birefringences, on the trifluoro- and trichloroborides in the gas phase. The electric dipole polarizabilities, magnetizabilities, quadrupole moments, and higher-order hypersusceptibilities—expressed as quadratic and cubic frequency-dependent response functions—are computed within Hartree-Fock, density-functional, and coupled-cluster response theories employing singly and doubly augmented correlation-consistent basis sets and London orbitals in the magnetic property calculations. The results, which illustrate the capability of time-dependent density-functional theory f…

Bitcoin e rivoluzione digitale internazionale. Note a margine di una sentenza della United States District Court of Columbia.

2021

This Note is about the recent recognition, by the United District Court of Columbia, of bitcoin as 'money'. The Note offers a brief insight of the decision and some reflections on the actual international digital revolution and the current threats/opportunities related to it.

A semi-parametric stochastic generator for bivariate extreme events

2017

The analysis of multiple extreme values aims to describe the stochastic behaviour of observations in the joint upper tail of a distribution function. For instance, being able to simulate multivariate extreme events is convenient for end users who need a large number of random replications of extremes as input of a given complex system to test its sensitivity. The simulation of multivariate extremes is often based on the assumption that the dependence structure, the so-called extremal dependence function, is described by a specific parametric model. We propose a simulation method for sampling bivariate extremes, under the assumption that the extremal dependence function is semiparametric. Th…

Non-supersymmetric Extremal Black Holes: First-Order Flows and Stabilisation Equations

2013

We review the results of [1, 2] on reducing the second-order equations of motion for stationary extremal black holes in four-dimensional \({\textit{N}}\,=\,2\) supergravity to first-order flow equations and further to non-differential stabilisation equations.

Human stem cells from single blastomeres reveal pathways of embryonic or trophoblast fate specification.

2015

Mechanisms of initial cell fate decisions differ among species. To gain insights into lineage allocation in humans, we derived ten human embryonic stem cell lines (designated UCSFB1-10) from single blastomeres of four 8-cell embryos and one 12-cell embryo from a single couple. Compared with numerous conventional lines from blastocysts, they had unique gene expression and DNA methylation patterns that were, in part, indicative of trophoblast competence. At a transcriptional level, UCSFB lines from different embryos were often more closely related than those from the same embryo. As predicted by the transcriptomic data, immunolocalization of EOMES, T brachyury, GDF15 and active β-catenin reve…

Blind deconvolution using TV regularization and Bregman iteration

2005

In this paper we formulate a new time dependent model for blind deconvolution based on a constrained variational model that uses the sum of the total variation norms of the signal and the kernel as a regularizing functional. We incorporate mass conservation and the nonnegativity of the kernel and the signal as additional constraints. We apply the idea of Bregman iterative regularization, first used for image restoration by Osher and colleagues [S.J. Osher, M. Burger, D. Goldfarb, J.J. Xu, and W. Yin, An iterated regularization method for total variation based on image restoration, UCLA CAM Report, 04-13, (2004)]. to recover finer scales. We also present an analytical study of the model disc…

A time evolution model for total-variation based blind deconvolution

2007

Departamento Matematica Aplicada, Universidad de Valencia, Burjassot 46100, Spain.We propose a time evolution model for total-variation based blind deconvolution consisting of two evolution equations evolv-ing the signal by means of a nonlinear scale space method and the kernel by using a diffusion equation starting from the zerosignal and a delta function respectively. A preliminary numerical test consisting of blind deconvolution of a noiseless blurredimage is presented.