Section Contents
Computing Links
Computational Chemistry
- ABINIT - Electronic Structure Package
- Computational Chemistry List
- EMSL Basis Set Exchange
- GAMESS - General Atomic and Molecular Electronic Structure System
- Molmovdb - Macromolecular Geometry
- MOPAC - Molecular Orbital PACkage
- MPQC - Massively Parallel Quantum Chemistry Program
- ORCA - An Ab Initio, DFT and Semiempirical SCF-MO Package
- Open Babel - A Package to Decipher Computational Chemistry
- PSI4 - An Ab Initio Quantum Chemistry Package
- TINKER - Molecular Modeling Package
Graphics and Molecular Visualization
- Avogadro - Cross-platform Molecule Editor
- Chimera - Extensible Molecular Modeling System
- DISLIN - Scientific Data Plotting
- Grace - 2D Data Plotting Tool
- IBM Research Visualization Data Explorer
- LabPlot - Scientific Plotting and Data Analysis
- MOLDEN - Pre and Post Processing Program of Molecular and Electronic Structure
- MathGL - Library for Scientific Graphics
- RasMol and OpenRasMol
- Raster3D - Photorealistic Molecular Graphics
- The GIMP - GNU Image Manipulation Program
- VMD - Visual Molecular Dynamics
- XDrawChem - Molecule Structure Drawing
- XGOBI and XGVIS - Data Visualization Systems
Journals
- ACS Sensors
- Algorithms
- Analytical Chemistry
- Analytical Methods
- Applied Spectroscopy
- BMC Chemistry
- Chemical Physics Letters
- Chemometrics and Intelligent Laboratory Systems
- Computational Statistics and Data Analysis
- International Journal of Quantum Chemistry
- Journal of Chemical Information and Modeling
- Journal of Chemical Physics
- Journal of Chemical Theory and Computation
- Journal of Chemometrics
- Journal of Computational Chemistry
- Journal of Computer Aided Chemistry
- Journal of Mathematical Chemistry
- Journal of Physical Chemistry Part A
- Journal of Physical Chemistry Part B
- Journal of Theoretical and Computational Chemistry
- Journal of the American Chemical Society
- Journal of the American Statistical Association
- Technometrics
- The Annals of Statistics
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Numerical Software
- ALGLIB - Multilingual Scientific Software Library
- ATLAS - Automatically Tuned Linear Algebra Software
- BLAS - Basic Linear Algebra Subprograms
- Eigen - C++ Template Library for Linear Algebra
- Exflib - Extended Precision Floating-point Arithmetic Library
- Free Numerical, Mathematical and Statistical Libraries and Source Code
- GAMS - Guide to Available Mathematical Software
- GMP - The GNU MP Bignum Library
- GSL - GNU Scientific Library
- High-Precision Software Directory
- LAPACK - Linear Algebra PACKage
- MPFR - Multiple Precision Floating-point Reliable Library
- MPFR C++ - Multiple Precision Floating-Point Reliable Library C++ Interface
- MPFRCPP - Multiple Precision Floating-Point Reliable Library C++ Interface
- OpenBLAS
- TNT - Template Numerical Toolkit
- The Netlib - Collection of Mathematical Software, papers, and databases
Online Libraries
- American Chemical Society Publications
- CiteSeerX - Scientific Literature Digital Library
- DBLP Bibliography
- Directory of Open Access Journals
- Electronic Journals from Institute of Physics Publishing
- Fondren Library, Rice University
- MathSciNet Homepage
- NCBI - Entrez PubMed
- NCBI - National Center for Biotechnology Information
- Project Euclid - Mathematics and Statistics Resources
- Public Library of Science
- ScienceDirect - Journals
- arXiv.org - e-Print Archive
Spectroscopy
- Comprehensive Table of Spectroscopic Databases
- Data Sets for Multivariate Data Analysis
- Database of Macromolecular Movements
- International Council for Near Infrared Spectroscopy
- NIST Chemistry WebBook
- NIST Molecular Spectroscopic Data
- Pre-treatments for NIR and Raman
- Spectra Databases and Libraries
- Spectral Database for Organic Compounds
- Spectroscopy Europe/Asia Online
- The Council for Near-Infrared Spectroscopy
Structure Databases
- Cambridge Crystallographic Data Centre
- EMDB - Electron Microscopy Data Bank
- EMPIAR - Electron Microscopy Public Image Archive
- MOLE DB - Molecular Descriptors Data Base
- NIST Physical Reference Data
- SCOP - Structural Classification of Proteins
- The ASTRAL Compendium
- The Protein Data Bank
- The PubChem Project
Programming Links
General
- Development Environment Software
- Doxygen - Source Code Documentation
- Git - Distributed Version Control System
- KDiff3 - A Difference Viewer and Merging Tool
- OProfile - Statistical Profiler for Linux Systems
- SCons - A Software Construction Tool
- Software Optimization Resources
- Valgrind - Suite of Tools for Debugging and Profiling
- eSvn - GUI Frontend to the Subversion Revision System
C/C++ Utilities
- ArrayOps - Vector Computation in C++
- Boost C++ Libraries
- C++ Frequently Asked Questions
- C++ Notes
- C++ Source Codes
- Cppcheck - A Tool for Static C/C++ Code Analysis
- clazy - Qt Oriented Code Checker Based on clang
Fortran Utilities
- FLIBS - Collection of Fortran Modules
- Fortran Library: Software
- FtnChek - A Static Analyzer for Fortran 77
- Numerical Methods for Fortran Programmers
Scripting
- CPAN - Comprehensive Perl Archive Network
- Perl tutorials
- Practical mod_perl
- Python Programming Language
- Shell Scripting with KDE Dialogs
Miscellaneous Links
LaTeX
- CTAN - Comprehensive TeX Archive Network
- KBibTeX - A BibTeX Editor for KDE
- Kile - An Integrated LaTeX Environment
- LaTeX Beamer Class
- LaTeX2rtf Home
- LaTeX Graphics
- LyX - LaTeX Document Processor
- OpenOffice.org Tools - Bibliography Converter
- SiSU - Simple Information Structuring Universe
- Sixpack - Bibliography Database Manager
- TeX Users Group (TUG)
- Tellico - A Collection Manager for KDE
- Txt2tags - Minimalist Markup Document Generator
- bibsort - Sort a BibTeX Bibliography File
- calc2latex - An OpenOffice Macro for Converting Tables
- csv2latex - File Format Converter
Office Software
- Abricotine - Markdown Editor
- Ghostwriter - A Distraction-free Markdown Editor
- Gnumeric - GNOME Office
- LibreOffice.org - Multiplatform Office Suite
- LightMd - Qt Markdown Editor
- OpenOffice.org - Multiplatform Office Suite
- Pandoc - A Universal Document Converter
- Scribus - Desktop Publishing
- Typora - A Markdown Editor and Reader
- Uncolored - Markdown Rich Content Editor
Web
- HTML Tidy Library Project
- Hugo - Framework for Building Websites
- PHP Hypertext Preprocessor
- The Apache HTTP Server Project
- The Apache Software Foundation
- World Wide Web Consortium
Miscellaneous
- DACCO - Diccionari Anglès-Català de codi obert
- Diccionari de sinònims - Albert Jané
- Enciclopèdia Catalana
- Equip de traducció de KDE al català
- Multivalent PDF Tools
- Online Etymology Dictionary
- Review of the Access Principle
- Selected Classic Papers from the History of Chemistry
- The Right to Read
- WordVis - The Visual Dictionary