Buscar recursos académicos

Abstract Machine learning surrogate models of Kohn-Sham Density Functional Theory Hamiltonians provide a powerful tool for accelerating the prediction of electronic properties of materials, such as electronic band struct...

As a key element of human settlements and fundamental features in maps, buildings play a critical role in urban planning and environmental monitoring. Automatically extracting buildings from remote sensing images is of s...

Introduction: The identification of chemical compounds that interfere with SARS-CoV-2 replication continues to be a priority in several academic and pharmaceutical laboratories. Computational tools and approaches have th...

Abstract Corollary discharge denotes internal signals about the expected sensory consequences of one’s own actions, leading to reduced sensory responses to self-generated stimulation. To investigate the underlying neur...

Abstract The Broad Learning System (BLS) provides an effective framework for nonlinear mapping, offering advantages over traditional deep neural networks through its expanded input node architecture. While BLS has demons...

Transit agencies that operate battery-electric buses must carefully manage fast-charging infrastructure to extend daily bus range without degrading on-time performance. To support this need, we propose a mixed-integer li...

Context. Astronomical environments are governed by a complex interplay of physical processes, including gravitational dynamics, radiative transfer, stellar evolution, chemistry, and hydrodynamics. These processes span a ...

Abstract Normally the physical dimensions of the taper transition that realizes the impedance matching between the impedance of the feeding line built in microstrip line technology and the impedance of the component buil...

The purpose of this paper is to present a new version of the One-to-One Pickup and Delivery Problem in which a single vehicle must comply with requests for transportation from specific collect points to specific delivery...

High Angular Resolution Diffusion Imaging (HARDI) is a type of brain imaging that collects a very large amount of data, and if many subjects are considered then it amounts to a big data framework (e.g., the human connect...

Abstract Full matrix focusing method of ultrasonic phased array has been proved with advantages of good signal-to-noise ratio and imaging resolution in the field of Ultrasonic NDT. However, it is still suffering from the...

STAT1 gain-of-function (GoF) is an inborn error of immunity characterized by a common feature of chronic mucocutaneous candidiasis and variable additional clinical manifestations, including recurrent bacterial and viral ...

Single-photon emitters (SPEs) hold the key to many quantum technologies including quantum computing. In particular, developing a scalable array of identical SPEs can play an important role in preparing single photons –...

Prior validation against well-documented benchmark experiments is essential for establishing a reliable computational foundation for liquefied natural gas (LNG) vapor dispersion simulations in safety assessments and haza...

Abstract In this article we discuss our experience designing and implementing a statistical computing language. In developing this new language, we sought to combine what we felt were useful features from two existing co...

CHARMM is an academic research program used widely for macromolecular mechanics and dynamics with versatile analysis and manipulation tools of atomic coordinates and dynamics trajectories. CHARMM-GUI, http://www.charmm-g...

Abstract We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb pot...

Abstract A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed‐shell case up t...

Evolutionary algorithms (EAs) are often well-suited for optimization problems involving several, often conflicting objectives. Since 1985, various evolutionary approaches to multiobjective optimization have been develope...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

Abstract ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, an...

The Illumina DNA sequencing platform generates accurate but short reads, which can be used to produce accurate but fragmented genome assemblies. Pacific Biosciences and Oxford Nanopore Technologies DNA sequencing platfor...

Se propone una metodología analítica selectiva, dirigida a estudiar la absorción gastrointestinal de ciprofloxacina, utilizando modelos in vitro que operen con membranas naturales. El método consiste en diferenciar, ...

Evolutionary computation techniques, genetic algorithms, evolutionary strategies and genetic programming are motivated by the evolution of nature. A population of individuals, which encode the problem solutions are manip...