Search results for "Application"
showing 10 items of 5559 documents
Force Field for Water over Pt(111): Development, Assessment, and Comparison
2018
Metal/water interfaces are key in many natural and industrial processes, such as corrosion, atmospheric, or environmental chemistry. Even today, the only practical approach to simulate large interfaces between a metal and water is to perform force-field simulations. In this work, we propose a novel force field, GAL17, to describe the interaction of water and a Pt(111) surface. GAL17 builds on three terms: (i) a standard Lennard-Jones potential for the bonding interaction between the surface and water, (ii) a Gaussian term to improve the surface corrugation, and (iii) two terms describing the angular dependence of the interaction energy. The 12 parameters of this force field are fitted again…
Efficient Linear-Scaling Density Functional Theory for Molecular Systems
2013
Despite recent progress in linear scaling (LS) density function theory (DFT), the computational cost of the existing LS methods remains too high for a widespread adoption at present. In this work, we exploit nonorthogonal localized molecular orbitals to develop a series of LS methods for molecular systems with a low computational overhead. High efficiency of the proposed methods is achieved with a new robust two-stage variational procedure or by replacing the optimization altogether with an accurate nonself-consistent approach. We demonstrate that, even for challenging condensed-phase systems, the implemented LS methods are capable of extending the range of accurate DFT simulations to molec…
Matlab Open Source Code: Noise-Assisted Multivariate Empirical Mode Decomposition Based Causal Decomposition for Causality Inference of Bivariate Tim…
2022
Causality inference has arrested much attention in academic studies. Currently, multiple methods such as Granger causality, Convergent Cross Mapping (CCM), and Noise-assisted Multivariate Empirical Mode Decomposition (NA-MEMD) are introduced to solve the problem. Motivated by the researchers who uploaded the open-source code for causality inference, we hereby present the Matlab code of NA-MEMD Causal Decomposition to help users implement the algorithm in multiple scenarios. The code is developed on Matlab2020 and is mainly divided into three subfunctions: na_memd, Plseries, and cd_na_memd. na_memd is called in the main function to generate the matrix of Intrinsic Mode Functions (IMFs) and P…
Modeling mass transfer in fracture flows with the time domain-random walk method
2019
The time domain-random walk method was developed further for simulating mass transfer in fracture flows together with matrix diffusion in surrounding porous media. Specifically, a time domain-random walk scheme was developed for numerically approximating solutions of the advection-diffusion equation when the diffusion coefficient exhibits significant spatial variation or even discontinuities. The proposed scheme relies on second-order accurate, central-difference approximations of the advective and diffusive fluxes. The scheme was verified by comparing simulated results against analytical solutions in flow configurations involving a rectangular channel connected on one side with a porous ma…
Measurement of the W boson mass
1996
The W boson mass is measured using proton-proton collision data at root s = 13 TeV corresponding to an integrated luminosity of 1.7fb(-1) recorded during 2016 by the LHCb experiment. With a simultaneous fit of the muon q/p(T) distribution of a sample of W ->mu y decays and the phi* distribution of a sample of Z -> mu mu decays the W boson mass is determined to be
COVID-19 Contact Tracing and Data Protection Can Go Together
2020
We discuss the implementation of app-based contact tracing to control the coronavirus disease (COVID-19) pandemic and discuss its data protection and user acceptability aspects.
Metabolic Syndrome: From Molecular Mechanisms to Novel Therapies
2021
The metabolic syndrome (MetS) consists of a cluster of metabolic abnormalities including central obesity, insulin resistance, glucose intolerance, hypertension, and atherogenic dyslipidemia [...]
Cardiometabolic Alterations in the Interplay of COVID-19 and Diabetes: Current Knowledge and Future Avenues
2021
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) (coronavirus disease 2019 [COVID-19]) pandemic has raged for almost two years, with few signs of a sustained abatement or remission [...]
Big data analytics in healthcare: a systematic literature review
2020
The current study performs a systematic literature review (SLR) to synthesise prior research on the applicability of big data analytics (BDA) in healthcare. The SLR examines the outcomes of 41 stu...
Creativity and Innovation in Technology-Mediated Journalistic Work : Mapping out Enablers and Constraints
2020
This qualitative study examines creativity and innovation in dispersed, journalistic teams. Specifically, we study the factors enabling and constraining creativity and innovation in journalistic work in technology-mediated settings and explore how technology shapes these phenomena in dispersed journalistic teams. The study is motivated by the media industry’s heightened need for creativity and innovation as well as the changing nature of working life where an increasing amount of work is done via information and communication technologies. By closely examining two journalistic teams and their idea sharing and development processes, this study finds that successful creative work and innovati…