Physical and Theoretical

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» ADF - ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
» ArgusLab - A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics.
» CHEAQS - Free windows program for calculating chemical equilibria in aquatic systems. CHEAQS solves speciation problems and includes a customizable database of equilibrium constants.
» CHEMKIN Collection Software - Simulates complex chemical kinetics in reacting flow.
» CONFLEX2000 - Commercial conformational searching and analysis tools for Linux, Mac OS X, and Windows. Compatible w/CAChe, ChemOffice, and Amber. Screen shots, data sheet, ordering, and trial versions available.
» CRYSTAL Home Page - Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloads available.
» Chemical Kinetics Simulator Software - An easy-to-use, rapid, interactive method for the simulation of chemical reactions.
» Gamess - An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.
» Gamess-Uk - Free program derived from the original GAMESS code.
» Jaguar - A general purpose ab initio electronic structure package that is capable of computing variety of properties based on various uncorrelated and correlated wavefunctions.
» MINEQL - Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.
» MOLCAS - Program for an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states. Online manuals, billboard and patches for MOLCAS.
» MOMix and ALP-Vibro - Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard.
» Mopac 2000 - MOPAC 2000 is a general-purpose semiempirical quantum mechanics package for the study of chemical properties and reactions in gas, solution or solid-state.
» Spectra - Windows program for the interactive analysis of crystal field spectra of f-block elements.
» Thermodynamic Modeling - About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics.
» WebMO - Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.
» YAeHMOP - "Yet Another extended Huckel Molecular Orbital Package". Performs calculations and visualization for both molecular and extended materials in 1, 2, or 3 dimensions. Freely available in source form.
» Zeta Potential - Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials.
» Zoa - Windows program for the analysis of results of quantum chemical calculations. Provides tools to build and view molecules. Especially intended for the field of organic conjugated materials. Demo download available.