Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

In the finite field (FF) treatment of vibrational polarizabilities and hyperpolarizabilities, the field-free Eckart conditions must be enforced in order to prevent molecular reorientation during geometry optimization. These conditions are implemented for the first time. Our procedure facilities identification of field-induced internal coordinates that make the major contribution to the vibrational properties. Using only two of these coordinates, quantitative accuracy for nuclear relaxation polarizabilities and hyperpolarizabilities is achieved in π-conjugated systems. From these two coordinates a single most efficient natural conjugation coordinate (NCC) can be extracted. The limitations of this one coordinate approach are discussed. It is shown that the Eckart conditions can lead to an isotope effect that is comparable to the isotope effect on zero-point vibrational averaging, but with a different mass-dependence

Key competences in the new ventures: a model for evaluating

This research studies from an internal view based on the Competency-Based Perspective (CBP), key organizational competencies developed for small new business. CBP is chosen in an attempt to explain the differences characterizing the closed companies from the consolidated ones. The main contribution of this paper is the definition of a set of key organizational competencies for new ventures from services and low technology based sectors. Using the classification proposed by [1] and a review of the entrepreneurship literature, the main competencies were defined and classified as: managerial, input-based, transformation-based, and output-based competencies. The proposed model for evaluating new ventures organizational competence is tested by means of Structural Equation

Aquatic community patterns across environmental gradients in a Mediterranean floodplain and their application to ecosystem restoration

El presente estudio tiene como objetivo proporcionar una base de conocimiento sólida para la restauración ecológica de ríos, basada en la respuesta de comunidades acuáticas a cambios en la conectividad hídrica, factores medioambientales y presión antrópica. La conectividad hídrica lateral resultó ser el factor principal que estructura hábitats y comunidades acuáticas en el Ebro; mientras que la turbidez, salinidad y concentración de nutrientes fueron factores secundarios. La combinación de estos factores establece un marco ecológico que permite realizar predicciones acerca de los patrones taxonómicos y funcionales con más probabilidades de ocurrir en la llanura del Ebro. La posibilidad de que se creen nuevos humedales de forma natural en el Ebro es muy baja, mientras los que quedan están amenazados por una baja renovación del agua. El objetivo de la restauración ecológica debe por tanto consistir en re-establecer un amplio rango de condiciones hídricas, de acuerdo con el potencial sostenible del ecosistema.