Search results for "ODS"
showing 10 items of 5812 documents
On the photophysics and photochemistry of the water dimer
2012
The photochemistry of the water dimer irradiated by UV light is studied by means of the complete active space perturbation theory//complete active space self-consistent field (CASPT2//CASSCF) method and accurate computational approaches like as minimum energy paths. Both electronic structure computations and ab initio molecular dynamics simulations are carried out. The results obtained show small shifts relative to a single water molecule on the vertical excitation energies of the dimer due to the hydrogen bond placed between the water donor (W(D)) and the water acceptor (W(A)). A red-shift and a blue-shift are predicted for the W(D) and W(A), respectively, supporting previous theoretical a…
Accurate molecular geometries of the protonated water dimer
2000
The equilibrium geometry of the protonated water dimer, H5O2+, was studied using Moller–Plesset perturbation theory and coupled-cluster theory. Constrained geometry optimizations were carried out for the C2 and Cs symmetric structures within the counterpoise framework and near the limit of a complete basis set. In the constrained optimization, the degrees of freedom of the complex are reduced to an intrafragmental distortion and an interfragmental coordinate, making the procedure tractable for large basis sets and explicitly correlated linear r12 methods. The energy of the stationary point of C2 symmetry was found to be 1.2 kJ mol−1 below the energy of the Cs structure.
OpenMolcas: From Source Code to Insight
2019
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multico…
Real-time acquisition of complex optical fields by binary amplitude modulation
2017
We describe, through simulations and experiments, a real-time wavefront acquisition technique using random binary amplitude masks and an iterative phase retrieval algorithm based on the Fresnel propagator. By using a digital micromirror device, it is possible to recover an unknown complex object by illuminating with this set of masks and simultaneously recording the resulting intensity patterns with a high-speed camera, making this technique suitable for dynamic applications.
A multiscale method for gamma/h discrimination in extensive air showers
2011
We present a new method for the identification of extensive air showers initiated by different primaries. The method uses the multiscale concept and is based on the analysis of multifractal behaviour and lacunarity of secondary particle distributions together with a properly designed and trained artificial neural network. The separation technique is particularly suited for being applied when the topology of the particle distribution in the shower front is as largely detailed as possible. Here, our method is discussed and applied to a set of fully simulated vertical showers in the experimental framework of ARGO-YBJ, taking advantage of both the space and time distribution of the detected sec…
Testing Soil Encasing Materials for Measuring Hydraulic Conductivity of a Sandy-Loam Soil by the Cube Methods
2008
The Cube Method (CM) and the Modified Cube Method (MCM) were developed for measuring vertical (K v ) and horizontal (K h ) saturated hydraulic conductivity of a single soil sample. By these methods, a cube of soil is carved out in situ and a suitable material is applied to enclose the cube in a tightly fitting casing before moving the sample to the laboratory. Problems may be associated with the use of gypsum, originally used to encase soil. The suitability of molten wax and expandable polyurethane foam to encase a soil cube was tested for a sandy-loam soil. Wax-treated samples yielded lower conductivity results than untreated samples by a maximum factor of 3.7. The observed discrepancies w…
Constructing Knowledge through a Role-Play in a Web-Based Learning Environment
2003
This study aimed to find out how and on what level the students of two separate secondary schools shared and constructed knowledge on imperialism by interacting through historical role characters in a Web-based environment. Furthermore, the study aimed to find out how social and contextual features affected the nature of knowledge sharing and construction. The data about the history project were gathered by various means in order to validate the findings of the case study. The results demonstrated that the level of the Web-based messages remained quite low. Also the use of the Web-based environment in terms of shared knowledge construction was rather weak. In comparison, different instruct…
Losing weight after menopause with minimal aerobic training and mediterranean diet
2020
Objective: It is a common belief that menopausal women have greater difficulty losing weight. The aim of this study was to assess the efficacy of a Mediterranean diet (MD) to promote weight loss in postmenopausal women. All participants were prescribed a hypocaloric traditional MD, tailored to the individual. Subjects were asked not to begin any kind of physical activity. Body composition was measured at the beginning and after 8 weeks of treatment. In total, 89 women (age 52.8 ±
Complex adaptative systems and computational simulation in Archaeology
2017
Traditionally the concept of ‘complexity’ is used as a synonym for ‘complex society’, i.e., human groups with characteristics such as urbanism, inequalities, and hierarchy. The introduction of Nonlinear Systems and Complex Adaptive Systems to the discipline of archaeology has nuanced this concept. This theoretical turn has led to the rise of modelling as a method of analysis of historical processes. This work has a twofold objective: to present the theoretical current characterized by generative thinking in archaeology and to present a concrete application of agent-based modelling to an archaeological problem: the dispersal of the first ceramic production in the western Mediterranean.
Introduction to: Enabling Collaborative Governance through Systems Modeling Methods
2020
This opening chapter sets out a structure for considering collaborative governance for public policy and managerial problem-solving through systemic principles, as well as through the use of group processes to facilitate agreement and buy-in in collective strategies. Such a collection of tools, techniques, and frameworks is needed to establish the value of these approaches and to accelerate their dissemination through the field.