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Publications by Dmitri G. Fedorov

An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

Journal of Physical Chemistry Letters
Materials ScienceNanotechnologyPhysicalTheoretical ChemistryNanoscience
2012English

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2011English

Rapid and Accurate Assessment of GPCR-ligand Interactions Using the Fragment Molecular Orbital-Based Density-Functional Tight-Binding Method

Journal of Computational Chemistry
Computational MathematicsChemistry
2017English

A Combined Effective Fragment Potential–fragment Molecular Orbital Method. I. The Energy Expression and Initial Applications

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2009English

Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation

Journal of Computational Chemistry
Computational MathematicsChemistry
2009English

Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. 2. Hydrides of Groups 3 and 5

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2004English

Theoretical Study of Spin-Orbit Coupling in Molecules

English

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