Creating a GUI for Zori, a Quantum Monte Carlo Program

Rappture is a new GUI development kit that enables developers to build I/O interfaces for specific applications. In this article, the authors describe the Rappture toolkit's use in generating a GUI for the Zori computer code

Accelerating Resolution-of-the-Identity Second Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units

The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported. A 4.3x speedup of the resolution-of-the-identity second-order Møller−Plesset perturbation theory (RI-MP2) execution time is observed in single point energy calculations of linear alkanes. The code modification is accomplished using the compute unified basic linear algebra subprograms (CUBLAS) library for an NVIDIA Quadro FX 5600 graphics card. Furthermore, speedups of other matrix algebra based electronic structure calculations are anticipated as a result of using a similar approach.Chemistry and Chemical Biolog

Accelerated Computational Discovery of High-Performance Materials for Organic Photovoltaics by Means of Cheminformatics

In this perspective we explore the use of strategies from drug discovery, pattern recognition, and machine learning in the context of computational materials science. We focus our discussion on the development of donor materials for organic photovoltaics by means of a cheminformatics approach. These methods enable the development of models based on molecular descriptors that can be correlated to the important characteristics of the materials. Particularly, we formulate empirical models, parametrized using a training set of donor polymers with available experimental data, for the important current–voltage and efficiency characteristics of candidate molecules. The descriptors are readily computed which allows us to rapidly assess key quantities related to the performance of organic photovoltaics for many candidate molecules. As part of the Harvard Clean Energy Project, we use this approach to quickly obtain an initial ranking of its molecular library with 2.6 million candidate compounds. Our method reveals molecular motifs of particular interest, such as the benzothiadiazole and thienopyrrole moieties, which are present in the most promising set of molecules.Chemistry and Chemical Biolog

Una propuesta para enseñar temas científicos en entornos tecnológicos

Las ventajas del uso de las TICs en la enseñanza de las ciencias nos brinda la posibilidad, entre otras cosas, de simular fenómenos naturales difíciles de observar en la realidad o de representar modelos de sistemas físicos inaccesibles. Esto exige el diseño y elaboración de nuevos materiales y maestros bien preparados en sus disciplinas y motivados para enfrentar la capacitación continua que exige la dinámica de la tecnología, dentro de políticas institucionales que favorezcan dicha capacitación. En este trabajo presentamos un paquete didáctico multimedia que promueve el uso de tecnologías educativas en el aula de química

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

This Perspective introduces the Harvard Clean Energy Project (CEP), a theory-driven search for the next generation of organic solar cell materials. We give a broad overview of its setup and infrastructure, present first results, and outline upcoming developments. CEP has established an automated, high-throughput, in silico framework to study potential candidate structures for organic photovoltaics. The current project phase is concerned with the characterization of millions of molecular motifs using first-principles quantum chemistry. The scale of this study requires a correspondingly large computational resource, which is provided by distributed volunteer computing on IBM’s World Community Grid. The results are compiled and analyzed in a reference database and will be made available for public use. In addition to finding specific candidates with certain properties, it is the goal of CEP to illuminate and understand the structure–property relations in the domain of organic electronics. Such insights can open the door to a rational and systematic design of future high-performance materials. The computational work in CEP is tightly embedded in a collaboration with experimentalists, who provide valuable input and feedback to the project.Chemistry and Chemical Biolog

Cuántica por Cuántica: Química Cuántica con Computadoras Cuánticas

Superposition and entanglement are properties of the quantum nature that suggest the construction, programming and functioning of quantum computers. Specifically, they have been imagined as a means for solving the Schrödinger equation and calculating the energy of a quantum system, i. e. doing quantum chemistry on quantum computers. It has been shown recently that this is possible in principle. We present the basic ideas of the quantum algorithm for the solution of Schrödinger´s equation and the estimation of the resources needed for a quantum computer to achieve this task.Chemistry and Chemical Biolog

La biología cuántica ¿un nuevo campo de la química?

Over the past century quantum mechanics has been widely applied in the understanding of several physical phenomena. In chemistry, particularly, quantum mechanics have been fundamental for confirmation of chemical insights, and for the description, rationalization and prediction of lots of chemical details. However, and notwithstanding some early speculations, mainstream thinking pointed to the idea that quantum effects are not directly responsible for the description of chemical phenomena involved in life, favoring application of classical mechanics to effectively describe dynamic properties of proteins, dna, cell membranes, for example. Recent experimental and theoretical developments show that quantum effects are essential in a few fundamental chemical biology processes. In this paper we present a description of these findings in the study of photosynthesis.Chemistry and Chemical BiologyPhysic

Los matrimonios de la Química

Tema del mesArtículo el cual expone la relación de la química con las diversas ciencias científicas existentes, de las cuales han surgido diferentes aportes, conocimientos, así como teorías expuestas por numerosos científicos que se han apoyado de la química