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Subjects / keywords: Technology: Chemical technology: Biotechnology; Science: Physics

Subjects / keywords: mathematical biophysics, computational biophysics, mathematical molecular bioscience, biomolecular simulations, biomolecular data deep leaning, rational drug discovery; Technology: Chemical technology: Biotechnology; Sci...

Microelectronic computers have encountered challenges in meeting all of today’s demands for information processing. Meeting these demands will require the development of unconventional computers employing alternative p...

Link performance functions (LPFs) underpin the estimation of travel times, delays, and congestion in transportation network models. As multimodal systems become increasingly data rich and feature connected and automated ...

Formulation of the problem. In scientific research in sociology, education, physics, chemistry and other sciences, methods of correlation analysis are used. Correlation coefficients are used to determine the existence of...

In this paper, we review recent work on novel computing paradigms using coupled oscillatory dynamical systems. We explore systems of relaxation oscillators based on linear state transitioning devices, which switch betwee...

Previous article Next article Fractional Brownian Motions, Fractional Noises and ApplicationsBenoit B. Mandelbrot and John W. Van NessBenoit B. Mandelbrot and John W. Van Nesshttps://doi.org/10.1137/1010093PDFBibTexSecti...

Subjects / keywords: bioinformatics, mathematical and computational physics, sedimentology, biochemistry, hydrology, geography; Geography. Anthropology. Recreation: Oceanography; Science: Biology (General)

We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many-body systems by means of coarse-grained non-Markovian dynamics in the space defined by a few...

Subjects / keywords: theoretical and computational chemistry, experimental and computational spectroscopy, physical organic chemistry, mathematical physics and chemistry, kinetics and thermodynamics, application of lasers to physical chemist...

Subjects / keywords: Correlation; Energy (signal processing); Energy density; Mathematical physics; Physics; Computational chemistry; Statistical physics; Thermodynamics; Chemistry; Theoretical physics; Quantum mechanics; Mathematics

First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a...

The dispersion and absorption of a considerable number of liquid and dielectrics are represented by the empirical formula ε*−ε∞=(ε0−ε∞)/[1+(iωτ0)1−α]. In this equation, ε* is the complex dielectric cons...

The coupled-cluster singles and doubles model (CCSD) is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin–orbital form. The computational implementation of ...

We present a new integral equation formulation of the polarizable continuum model (PCM) which allows one to treat in a single approach dielectrics of different nature: standard isotropic liquids, intrinsically anisotropi...

Anomaly detection is an important problem that has been researched within diverse research areas and application domains. Many anomaly detection techniques have been specifically developed for certain application domains...

Subjects / keywords: Conservation law; Riemann hypothesis; Mathematics; Property (philosophy); Riemann problem; Sequence (biology); Applied mathematics; Construct (python library); Matrix (chemical analysis); Order (exchange); Mathematical a...

Subjects / keywords: Conservation law; Riemann hypothesis; Mathematics; Property (philosophy); Riemann problem; Sequence (biology); Construct (python library); Applied mathematics; Matrix (chemical analysis); Order (exchange); Mathematical a...

Abstract We generalize the method proposed by Gelman and Rubin (1992a) for monitoring the convergence of iterative simulations by comparing between and within variances of multiple chains, in order to obtain a family of ...

The output of an array of sansors is considered to be a homogeneous random field. In this case there is a spectral representation for this field, similar to that for stationary random processes, which consists of a super...

A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone ...

Subjects / keywords: Physics; Least-squares function approximation; Spectrum (functional analysis); Distortion (music); Noise (video); Statistics; Gaussian noise; Gaussian; Non-linear least squares; Total least squares; Computational physics...

It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT-D methods has only a minor impact on the quality of the results. For 12 different functionals, a st...