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Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
Article
Article
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
Marcus D. Hanwell; Donald Curtis; David Lonie; Tim Vandermeersch; Eva Zurek; Geoffrey Hutchison · Journal of Cheminformatics · 2012
BACKGROUND: The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related are...
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Fractional Brownian Motions, Fractional Noises and Applications
Article
Article
Fractional Brownian Motions, Fractional Noises and Applications
Benoît B. Mandelbrot; John W. Van Ness · SIAM Review · 1968
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...
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Finding community structure in very large networks
Article
Article
Finding community structure in very large networks
Aaron Clauset; M. E. J. Newman; Cristopher Moore · Physical Review E · 2004
The discovery and analysis of community structure in networks is a topic of considerable recent interest within the physics community, but most methods proposed so far are unsuitable for very large networks because of th...
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High-precision sampling for Brillouin-zone integration in metals
Article
Article
High-precision sampling for Brillouin-zone integration in metals
M. Methfessel; A. T. Paxton · Physical review. B, Condensed matter · 1989
We present a sampling method for Brillouin-zone integration in metals which converges exponentially with the number of sampling points, without the loss of precision of normal broadening techniques. The scheme is based o...
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A profile refinement method for nuclear and magnetic structures
Article
Article
A profile refinement method for nuclear and magnetic structures
H. M. Rietveld · Journal of Applied Crystallography · 1969
A structure refinement method is described which does not use integrated neutron powder intensities, single or overlapping, but employs directly the profile intensities obtained from step-scanning measurements of the pow...
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An empirical correction for absorption anisotropy
Article
Article
An empirical correction for absorption anisotropy
R. H. Blessing · Acta Crystallographica Section A Foundations of Crystallography · 1995
A least-squares procedure is described for modeling an empirical transmission surface as sampled by multiple symmetry-equivalent and/or azimuth rotation-equivalent intensity measurements. The fitting functions are sums o...
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An empirical method for correcting diffractometer data for absorption effects
Article
Article
An empirical method for correcting diffractometer data for absorption effects
Nigel P.C. Walker; David I. Stuart · Acta Crystallographica Section A Foundations of Crystallography · 1983
Absorption effects usually present the most serious source of systematic error in the determination of structure factors from single-crystal X-ray diffraction measurements if the crystal is not ground to a sphere or cyli...
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BoltzTraP. A code for calculating band-structure dependent quantities
Article
Article
BoltzTraP. A code for calculating band-structure dependent quantities
Georg K. H. Madsen; David J. Singh · Computer Physics Communications · 2006
Subjects / keywords: Interpolation (computer graphics); Representation (politics); Code (set theory); Boltzmann constant; Statistical physics; Transport theory; Fourier transform; Boltzmann equation; Applied mathematics; Physics; Computation...
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Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics
Article
Article
Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics
Kenneth S. Cole; Robert H. Cole · The Journal of Chemical Physics · 1941
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...
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EasySpin, a comprehensive software package for spectral simulation and analysis in EPR
Article
Article
EasySpin, a comprehensive software package for spectral simulation and analysis in EPR
Stefan Stoll; Arthur Schweiger · Journal of Magnetic Resonance · 2005
Subjects / keywords: Electron paramagnetic resonance; MATLAB; Computation; Software; Software package; Computational science; Toolbox; Spins; Computer science; Scope (computer science); Spin (aerodynamics); Computational physics
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High-resolution frequency-wavenumber spectrum analysis
Article
Article
High-resolution frequency-wavenumber spectrum analysis
J. Capon · Proceedings of the IEEE · 1969
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...
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Least-squares frequency analysis of unequally spaced data
Article
Article
Least-squares frequency analysis of unequally spaced data
Nick Lomb · Astrophysics and Space Science · 1976
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...
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Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
Article
Article
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
Joost VandeVondele; Matthias Krack; Fawzi Mohamed; Michele Parrinello; Thomas Chassaing; Jürg Hutter · Computer Physics Communications · 2005
Subjects / keywords: Gaussian; Statistical physics; Plane wave; Plane (geometry); Computational physics; Physics; Mathematics; Geometry; Quantum mechanics
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Recent advances in magnetic structure determination by neutron powder diffraction
Article
Article
Recent advances in magnetic structure determination by neutron powder diffraction
J. Rodrı́guez-Carvajal · Physica B Condensed Matter · 1993
Subjects / keywords: Neutron diffraction; Magnetic structure; Diffraction; Neutron scattering; Powder diffraction; Materials science; Computational physics; Physics; Scattering; Nuclear magnetic resonance; Optics; Magnetic field
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Special points for Brillouin-zone integrations
Article
Article
Special points for Brillouin-zone integrations
Hendrik J. Monkhorst; J.D. Pack · Physical review. B, Solid state · 1976
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 ...
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Wireless Power Transfer via Strongly Coupled Magnetic Resonances
Article
Article
Wireless Power Transfer via Strongly Coupled Magnetic Resonances
André Kurs; Aristeidis Karalis; Robert Moffatt; John D. Joannopoulos; Peter Fisher; Marin Soljačić · Science · 2007
Using self-resonant coils in a strongly coupled regime, we experimentally demonstrated efficient nonradiative power transfer over distances up to 8 times the radius of the coils. We were able to transfer 60 watts with ap...
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<i>Computational Methods for Fluid Dynamics</i>
Article
Article
<i>Computational Methods for Fluid Dynamics</i>
Joel H. Ferziger; Milovan Perić; Anthony Leonard · Physics Today · 1997
Preface. Basic Concepts of Fluid Flow.- Introduction to Numerical Methods.- Finite Difference Methods.- Finite Volume Methods.- Solution of Linear Equation Systems.- Methods for Unsteady Problems.- Solution of the Navier...
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
Article
Article
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
Christopher A. Lipinski; Franco Lombardo; Beryl W. Dominy; Paul J. Feeney · Advanced Drug Delivery Reviews · 1997
Subjects / keywords: Solubility; Drug discovery; Chemistry; Thermodynamics; Permeability (electromagnetism); Hildebrand solubility parameter; Permeation; Work (physics); Computational chemistry; Organic chemistry; Physics; Membrane
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
Text / resource
Text / resource
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
Christopher A. Lipinski; Franco Lombardo; Beryl W. Dominy; Paul J. Feeney · Advanced Drug Delivery Reviews · 2001
Subjects / keywords: Solubility; Drug discovery; Thermodynamics; Chemistry; Permeability (electromagnetism); Computational chemistry; Physics; Organic chemistry; Membrane; Biochemistry
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
Article
Article
Fast Parallel Algorithms for Short-Range Molecular Dynamics
Steven J. Plimpton · Journal of Computational Physics · 1995
Subjects / keywords: Parallel computing; Computer science; Benchmark (surveying); Parallel algorithm; Intel iPSC; Algorithm; Range (aeronautics); Molecular dynamics; Supercomputer; Node (physics); Computational science; Physics
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A new mixing of Hartree–Fock and local density-functional theories
Article
Article
A new mixing of Hartree–Fock and local density-functional theories
Axel D. Becke · The Journal of Chemical Physics · 1993
Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their sim...
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CHARMM: The biomolecular simulation program
Text / resource
Text / resource
CHARMM: The biomolecular simulation program
Bernard R. Brooks; Charles L. Brooks; Alexander D. MacKerell; Lennart Nilsson; Robert J. Petrella; Benoı̂t Roux; Youngdo Won; Georgios Archontis · Journal of Computational Chemistry · 2009
CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological inte...
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Comparison of simple potential functions for simulating liquid water
Article
Article
Comparison of simple potential functions for simulating liquid water
William L. Jorgensen; Jayaraman Chandrasekhar; Jeffry D. Madura; Roger Impey; Michael L. Klein · The Journal of Chemical Physics · 1983
Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC,...
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Computer Simulation of Liquids
Book
Book
Computer Simulation of Liquids
Michael P. Allen; Dominic J. Tildesley · OpenAlex · 2017
Abstract This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chem...
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