63 citations · 234 across the 8 of their papers we have counts for
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Mapping Enzymatic Catalysis using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry
Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen
We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarizat…
FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations
Casper Steinmann, Mikael W. Ibsen, Anne S. Hansen +1
Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research.…
The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds
Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen
We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab in…