OpenScience / Software / Chemistry



PSI3

Posted on March 9, 2004 by Dan Gezelter

The PSI3 suite of quantum chemical programs is designed for efficient, high-accuracy calculations of properties of small to medium-sized molecules. The package’s current capabilities include a variety of Hartree-Fock, coupled cluster, complete-active-space self-consistent-field, and multi-reference configuration interaction models. Find PSI3 … Continue reading →

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Posted in Ab Initio Quantum Chemistry | Leave a comment

The Chemistry Development Kit (CDK)

Posted on November 12, 2003 by Dan Gezelter

e CDK classes are Java utitility classes for ChemoInformatics and Computational chemistry, written in Java. They are developed constantly developed parallel to other projects that make use of them. They are a complete re-write of the CompChem classes that were … Continue reading →

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Posted in Chemistry | Leave a comment

Synthon.net

Posted on August 23, 2003 by Dan Gezelter

An online resource of chemical information provided in a variety of digital formats for the practicing organic chemist. Find Synthon.net at: http://www.synthon.net

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Posted in Organic | Leave a comment

NMRShiftDB

Posted on February 6, 2003 by Dan Gezelter

NMRShiftDB is an open-source, open-access, open-submission, open-content web database for chemical structures and their nuclear magnetic resonance data. Find NMRShiftDB at: http://www.nmrshiftdb.org

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Kalzium

Posted on January 19, 2003 by Dan Gezelter

Kalzium is a Periodic Table which is included in KDE 3.1. You can download seperate tarballs on edu.kde.org/kalzium. It is licenced under the GPL. Find Kalzium at: http://edu.kde.org/kalzium/

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Posted in Periodic Tables | Leave a comment

Zeta – a program for calculating zeta potential from mobilities or apparent zeta potentials

Posted on August 21, 2002 by Dan Gezelter

Zeta can be used to calculate zeta potentials for ka > 6 from electrophoretic mobilities measured at the stationary level or from apparent zeta potentials displayed by zetameter (estimated by Smoluchowski equation). Apparent mobilities measured at 3 different levels in … Continue reading →

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Posted in Kinetics | Leave a comment

GROMACS

Posted on April 18, 2002 by Dan Gezelter

GROMACS is a very fast molecular dynamics code, which comes with lots of features like PME, a variety of cut-offs, non-equilibrium MD and more. The package includes also other algorithms like normal mode analysis and essential dynamics plus a wealth … Continue reading →

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Posted in Molecular Dynamics | Leave a comment

Tessel

Posted on April 15, 2002 by Dan Gezelter

Tessel is a 3D "compiler" to produce crystal and molecular models, parametric surfaces and several forms of sphere tesselations. Molecular models combine balls-and-sticks, arrows and coordination polyhedra representations of pure and defective crystals, finite molecules or clusters. The Madelung potential … Continue reading →

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Posted in Molecule Viewers and Editors | Leave a comment

ABINIT

Posted on April 12, 2002 by Dan Gezelter

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave … Continue reading →

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Posted in Ab Initio Quantum Chemistry | Leave a comment

polyXmass

Posted on March 26, 2002 by Dan Gezelter

software for analyzing mass spectrometric data for polymers Find polyXmass at: http://www.polyxmass.org

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Posted in Analytical | Leave a comment