csfreelist Computational Sciences Free Listing (csfreelist) is the only exclusive comprehensive portal for computational sciences (computational physics, chemistry, mathematics, biosciences, fluid-dynamics, material science, interdisciplinary sciences, etc.) job listings and is absolutely free to use, and will always remain free for academia, non-profit organisations, and individual users, and at nominal cost for others. One can search jobs, post jobs, search CVs, post CVs, find details of forthcoming conferences and other comprehensive information related to computational sciences. Click here to Sign up!

research prime

Research Prime is another product of iSciTech and is the only comprehensive portal for research oriented jobs, conferences, and other valuable information listings belonging to all scientific and non-scientific disciplines. It is absolutely free for academia, non-profit organisations, and individual users, and at nominal cost for others. One can search jobs, post jobs, search CVs, post CVs, find details of forthcoming conferences and other comprehensive information, etc. related to different research disciplines. This portal is being developed and is currently not fully functional.
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Molinsticts World’s First Fundamental Chemical Database Based on Quantum Mechanics and QSPR with 41 Related Patented Technologies.
Physical properties of chemical compounds are usually determined by experimental methods, which are time-consuming and costly to perform. In addition, in many cases experimental techniques are impossible to do due to the impurity, toxicity, and instability of chemicals. Mol-Instincts has been developed based on 41 patented technologies, combining quantum mechanics, fundamental scientific methods, statistical thermodynamics, QSPR, SVRC, and ANN with a proprietary over-fitting prevention algorithm. Thanks to the automatized Mol-Instincts technologies, chemical properties can be analyzed within 10 hours while having the advantage of being affordable costing under two dollars.
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ChemRTP Chemical Real- Time Predictor for Extensive Chemical Properties
What is Chemical Real-Time Predictor? (ChemRTP) 
Chemical Real-Time Predictor (ChemRTP) quickly predicts chemical data and information for any chemical that the user defines. This would be a complement to other databases that can only provide limited stored data.
ChemRTP based on QSPR provides 28 important chemical data for each chemical in real-time on the web.
Prediction accuracy is also provided if any experimental data are available to date in the chemical history.
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SnaPeaks Mass Spectrometry Platform for Natural Product Analysis
What is SnaPeaks?
It contains
. Chemical Compounds for Natural Products
. Secondary Metabolites with High Resolution MS/MS Spectra
General-purpose system for natural product fragment ion search engine based on mass spectrometry.
Analysis platform which is based on data of fragmentation ionization from 3 high-resolution mass spectrometers.
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Geneious Prime Sequence Analysis Tools: From Data to Discovery, Faster
The world’s leading bioinformatics software platform
Geneious Prime is a powerful bioinformatics software solution packed with fundamental molecular biology and sequence analysis tools. Geneious Prime is packed with fundamental molecular biology tools that is created with input from real scientists around the world. Geneious Prime’s molecular biology and NGS analysis tools include cloning, primer design, and de novo assembly, and can be customized with plugins and algorithms.
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Q-Chem Facilitating Worldwide Scientific Breakthroughs
Q-Chem is a comprehensive ab initio quantum chemistry software for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. Founded in 1993, Q-Chem strives to bring its customers state-of-the-art methods and algorithms for performing quantum chemistry calculations. Cutting-edge innovation, performance, and robustness are Q-Chem’s distinguishing features. Q-Chem is an open-teamware project, and the latest release includes contributions from more than 100 developers in 9 countries.
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Amsterdam Modeling Suite Powerful Computational Chemistry
The Amsterdam Modeling Suite is an easy to deploy computational chemistry software, covering a wide range of tools. Besides DFT for molecules (ADF) & periodic systems (BAND, Quantum ESPRESSO), fast & approximate electronic structure methods (MOPAC, DFTB), a reactive force field (ReaxFF), a continuum fluid thermodynamics module (COSMO-RS), an advanced driver for complex MD and PES tasks (AMS driver), and a python scripting and workflow tool (PLAMS), it contains an integrated Graphical User Interface – all easy to install from a single package.


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Molpro Quantum Chemistry Software
Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors. It comprises efficient and well parallelized programs for standard computational chemistry applications, such as DFT with a large choice of functionals, as well as state-of-the art high-level coupled-cluster and multi-reference wave function methods. Electronically excited states can be treated using MCSCF/CASSCF, CASPT2, MRCI, or FCI methods, or by response methods such as TDDFT, CC2, and EOM-CCSD.
Explicitly correlated methods [MP2-F12, CCSD(T)-F12, CASPT2-F12, MRCI-F12] minimize basis set incompleteness errors to yield near CBS quality results with triple-zeta basis sets. Combined with local approximations and efficient parallelization, high-level methods [PNO-LMP2-F12, PNO-LCCSD(T)-F12] can be be applied to large molecules of chemical interest, yielding unprecedented accuracy.
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PCS LGO


Lipschitz Global Optimizer (LGO) suite of global and local solvers can handle system models defined by (Lipschitz-)continuous functions. The optimization model can be a complete "black box", without the need for explicit function forms, derivatives, or higher order analytical information. This key feature makes LGO (and related software products) applicable in a large variety of contexts, including the optimization of complex models, entirely closed modules, or confidential applications developed by Pinter Consulting Services, Inc. (PCS) clients.  The solvable model size limitations essentially depend only on the available hardware/software platform, and on the practically affordable model + solver program execution time. Currently, PCS offer solvers to handle models with up to several thousand variables and general constraints.
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Best ViewPoint LGO


BEST Viewpoints is a powerful, flexible and user-friendly data analysis software which combines in Mathematica many data manipulation and analysis capabilities found in spreadsheets and database languages. Spreadsheet enthusiasts will find in BEST Viewpoints a good complement to simplify their everyday data mining activities.
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Molecular Conceptor Learning Series


The Molecular Conceptor Learning Series is an interactive computer-based learning suite that teaches the principles and techniques used in everyday drug discovery thus providing the comprehensive training necessary to face even the toughest drug design challenges.
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RheoChart


RheoChart is a charting program to analyse the behaviour of a large range of differential viscoelastic models. In a few clicks, the response of models such as the Giesekus, PTT or the DCPP models can be analysed in a dynamic chart.
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