2008•Journal of Molecular Structure THEOCHEMRequires access

Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems

Yuto Komeiji, Yuji Mochizuki, Tatsuya Nakano, Dmitri G. Fedorov

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Key concepts: Fragment molecular orbital, Molecular dynamics, Molecular orbital, Computational chemistry, Chemistry, Quantum chemistry, Molecular model, Molecule