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Comp.Tools

Computational or Theoretical Chemistry is a relatively new scientific field that utilizes computational power, engineering principles and software development in order to provide prediction fast, accurately and cost effectively. Computational Chemistry tools offer a wide range of advantages when compared to traditional experimental approaches:
--They offer predictions for physical or chemical or electronic properties of compounds at very low fractions of time required in the laboratory; commonly result are taken after 1-2% of the estimated laboratory time
--They offer predictions at very low costs in comparison to traditional laboratory procedures, usually at around 10% of the laboratory costs
--They offer unique predictive potential for novel compounds
--They allow for formulation of tailor-designed compounds
--They allow for prediction of properties of compounds that have not been synthesized yet
--They allow for reactions investigation and modification

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Services

We provide a range of predictions and calculations, including:

--Molecular Dynamic simulations for the prediction of structures, time dependent properties, and evolution of physical and chemical processes

--Material properties predictions for existing and non existing materials, covering chemical, physical, optical, electronic, thermal, thermodynamic and mechanical properties based on Ab Initio and DFT fields

--Chemical reactions and transformations investigations

--Model building of chemical structures

--Physical and chemical processes simulations

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Training

We offer scientific training on computational chemistry, CFD, and Process Simulation that includes both the scientific principles and attendant real time work on the computational tools. Our courses cover all computational chemistry approaches [Ab Initio, DFT, Molecular Mechanics, Semi Empirical], all methodologies [Molecular Dynamics, Monte Carlo, Geometry Optimizations] and all fields [CFD, Process Simulation, Chemical and Physical Processes Simulations]. We deliver courses on specific computational tools, applications and case studies. We build courses on demand, according to your requirements.

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Case Studies

Our team has been working successfully with various organizations in different scientific fields with excellent results. Some of our projects are presented here to prove the efficiency and advantages of our approaches. Most novel fields of research include micro-mechanical, micro-thermal and thermodynamic properties of composites and investigations of novel material properties and applications. Our ability to combine computational approaches in each project of ours makes us capable of simultaneously investigating micro-level and real life sizes material properties. CFD and Computational Chemistry are commonly combined for that reason, whereas Process Simulation and Computational Chemistry approaches are combined for chemical plant processes modeling.

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Computational Chemistry in education

Computational Chemistry can be a powerful tool in educational sector, for both beginners and experts in the fields of Chemistry, Chemical Engineering, Physics, Material Science and others....

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Simulation Courses

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Registered office address Middlesex House, 130 College Rd, Harrow HA1 1BQ
Company number 10046942.

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