38 citations · 124 across the 7 of their papers we have counts for
7 papers
Analytic First and Second Derivatives for the Fragment Molecular Orbital Method Combined with Molecular Mechanics
Hiroya Nakata, Dmitri G. Fedorov
Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding schem…
Empirical corrections and pair interaction energies in the fragment molecular orbital method
Dmitri G. Fedorov, Jimmy C. Kromann, Jan H. Jensen
The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to…
Hybrid RHF/MP2 geometry optimizations with the Effective Fragment Molecular Orbital Method
Anders S. Christensen, Casper Steinmann, Dmitri G. Fedorov +1
The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the…
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…
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…
Band gap unification of partially Si-substituted single wall carbon nanotubes
Pavel V. Avramov, Pavel B. Sorokin, Alexander S. Fedorov +2
The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band…