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compchem.atilim.edu.tr

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...

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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 ...