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Ab initio quantum chemistry methods

Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method

Anders S. Christensen, Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

published 18 Feb 2014

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Interface of the Polarizable Continuum Model of Solvation with Semi-Empirical Methods in the GAMESS Program

Casper Steinmann, Kristoffer L. Blædel, Anders S. Christensen, Jan H. Jensen

published 02 Jul 2013

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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

published 12 Apr 2013

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FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations

Casper Steinmann, Mikael W. Ibsen, Anne S. Hansen, Jan H. Jensen

published 18 Sep 2012

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The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

published 23 Jul 2012

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