Computational chemistry on organic compounds
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. Its necessity arises from the fact that apart from relatively recent results concerning the hydrogen molecular ion. The quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Computational studies can be carried out to find a starting point for a laboratory synthesis, or to assist in understanding experimental data, such as the position and source of spectroscopic peaks.Computational studies can be used to predict the possibility of so far entirely unknown molecules or to explore reaction mechanisms that are not readily studied by experimental means.Thus, computational chemistry can assist the experimental chemist or it can challenge the experimental chemist to find entirely new chemical objects.Several major areas may be distinguished within computational chemistry
- The fundamentals of computational chemistry in quantum mechanics
- Computational chemistry and molecular simulations methods
- Modeling biomolecule-membrane interactions
- Computer aided drug design and industrial applications
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Liquid Salts for Energy and Materials Faraday Discussion
Nanoparticles with Morphological and Functional Anisotropy Faraday Discussion
Carbon Capture and Storage Faraday Discussion
Ultrafast Imaging of Photochemical Dynamics Faraday Discussion
Single Entity Electrochemistry Faraday Discussion
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Computational chemistry on organic compounds Conference Speakers
Recommended Sessions
- Advanced trends in organic chemistry
- Analytical techniques in organic chemistry
- Biochemistry, Polymer chemistry, Materials Chemistry
- Computational chemistry on organic compounds
- Fundamentals and classification in organic chemistry
- Global market of organic chemicals
- Kinetics involved in organic chemistry
- Medicinal Chemistry, Drug synthesis methods and strategies, Innovation in organic asymmetry
- Modern organic chemistry and applications
- Named Rearrangements and Reactions
- Natural products and heterocyclic chemistry
- Organic geochemistry and environmental chemistry
- Organometallic chemistry
- Physical organic chemistry
- Structure, bonding and reactions in organic chemistry
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