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Atomic data mining numerical methods, source code SQlite with Python
(2013-02-27)
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This paper introduces a recently published Python data mining book (chapters, topics, samples of Python source code written by its authors) to be used in data mining via world wide web and any specific database in several ...
Software refactoring: solving the time-dependent Schrodinger equation via fast Fourier transforms and parallel programming
(2012-10-30)
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In this study a multiprocessor C++ message passing interface implementation of a new bit-reversal algorithm to numerically solve the time dependent Schrodinger equation using a spectral method based on Fourier transform ...
The force matching approach to multiscale simulations: merits, shortcomings, and future perspectives
(2014-08-15)
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Among the various approaches to multiscale simulations, in recent years, force matching has been known for a quick growth. The method is based on a least-square fit of reference properties obtained from simulations at a ...
Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within beta-cyclodextrins
(2008-07)
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We report molecular dynamics simulation results of equilibrium and dynamical characteristics pertaining to the solvation of the dye coumarin 153 (C153) trapped within hydrophobic cavities of di- and trimethylated ß-cyclodextrins ...
Ultrafast librational relaxation of H2O in liquid water
(2013-04-25)
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The ultrafast librational (hindered rotational) relaxation of a rotationally excited H2O molecule in pure liquid water is investigated by means of classical nonequilibrium molecular dynamics simulations and a power and ...
Epidemic spreading in complex networks with degree correlations
(2003)
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We review the behavior of epidemic spreading on complex networks in which there are explicit correlations among the degrees of connected vertices.
Thermodynamic properties of a molecular dipolar liquid using the two-phase thermodynamic approach
(Royal Society of Chemistry (RSC), 2021)
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A modified version of the original two-phase thermodynamic approach has been extended to evaluate the thermodynamic properties of molecular systems. Its basic assumption states that the density of states can be decomposed ...
Epidemics and immunization in scale-free networks
(Wiley-VCH, 2003)
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Complex interacting networks are observed in systems from such diverse areas as physics, biology, economics, ecology, and computer science. For example, economic or social interactions often organize themselves in complex ...
Maintenance and reengineering of software: creating a Visual C++ graphical user interface to perform specific tasks related to soil structure interaction in poroelastic soil
(2012-08-27)
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In this study, an interactive Graphical User Interface (GUI) application was introduced and tested. It worked as a utility program to facilitate and maximize the re-use of existing FORTRAN software. The GUI had been designed ...
Polyaniline emeraldine salt in the amorphous solid state: polaron versus bipolaron
(2014-09-19)
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The polaronic and bipolaronic forms of polyaniline emeraldine salt (PAni-ES) in the amorphous solid state have been simulated using classical molecular dynamics (MD) and hybrid quantum mechanical/molecular mechanical-molecular ...