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Computational Chemistry Laboratory
Atilim Computational Chemistry Laboratory was established within the Chemical Engineering and Applied Chemistry Department in early 2014 to provide a focal point for theoretical and computational chemistry research at the Atilim University. Ces research effectiveness and education via interchange of ideas and expertise through regular group meetings, building collaborations with other faculty members of the department, faculty and the other national and international institutions, exposing all members to...
CompChem Innovations
CompChem Consulting
Are you interested in applying computational chemistry methods to your problem in pharmaceutical, organic or metalorganic chemisty? But you either miss experience, the necessary software or the computational power? CompChem Consulting can help you and offers its services to solve your problems! We have a broad range of skills and research experience, ranging from molecular modeling to high level ab initio and density functional theory calculations. Please contact us at consulting@compchem.de.
Homepage - Molecular Quantum Dynamics Research Group at ELTE Budapest
Molecular Quantum Dynamics Research Group. On the emergence of molecular structure. Tunneling splittings from symmetrized PIMD. Numerically-constructed kinetic energy operators. Rovibrational transitions of the methane-water dimer. We seek talented candidates who are interested in joining the group at the doctoral level! We also offer a range of Bachelor and Master projects! Quantum Dynamics Meetings in Budapest (2018). Our group participates at the AMOC. Pázmány Péter sétány 1/A. 1117 Budapest, Hungary.
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Computer Chemistry Consultancy
Computer Chemistry Consultancy, Katzelbachweg 18, A-8052 Thal, Austria, info@CompChemCons.com. Your partner in Chemical, Pharmaceutical and Biotech R&D-Computing. Ricin, a highly toxic protein. Computer Chemistry Consultancy provides services. To the chemical, pharmaceutical and biotech industry. Computer Chemistry Consultancy is specialized in the following areas:. Development of tailored scientific software. For use in chemical, biotech, bioinformatics and chemical R&D. Development of macros and scripts.
Computational Chemistry Highlights
Important recent papers in computational and theoretical chemistry. A free resource for scientists run by scientists. Wednesday, March 14, 2018. DeePCG: A Deep Neutral Network Molecular Force Field. DeePCG: constructing coarse-grained models via deep neural networks. L Zhang, J Han, H Wang, R Car, Weinan E. arXiv:1802.08549v2. Contributed by Jesper Madsen. And Zhang et al.[3] take advantage of similar ideas. Zhang et al. simulate liquid water using ab initio. FF transferability, however, is likely where ...
Comp Chem Kitchen | Computational Chemistry in Oxford
Computational Chemistry in Oxford. Tools & Resources. November 19, 2016. Kitchen for computational chemists, cheminformaticians, and molecular modelers will be on. Th, 2017, at 5.00 pm. In the Abbot’s Kitchen in the Inorganic Chemistry Laboratory. Our main speaker will be: Dr Russell Viner from Syngenta, UK. Structure-Based Design of a Novel Class of Herbicidal HPPD Inhibitors. You can register here. Refreshments will be provided. We will also have a lightning talk:. Anthony Bradley (Chemistry / DLS).
CompChemMPI - home
Skip to main content. Colloid and interface science. Consistent Terminology for Solvation. Documents, Articles etc. High Performance Computing (HPC) info. How to hand in PhD thesis in Duisburg-Essen. How To Write Good. Manipulating Gromacs tools and core code. Manual on Computational Physical Chemistry of Ionic liquids at Interfaces. Program installation and setup. QM Theory and Software. Useful Articles on Improving Productivity. Welcome to CompChemMPI Wiki! Google custom search on the Wiki:.
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