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Physical Chemistry Chemical Physics : PCCP|March 16, 2022
The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalizationTaiji Nakamura, Dmitri G FedorovThe Journal of Physical Chemistry Letters|February 10, 2022
Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital MethodDmitri G Fedorov, Taiji NakamuraThe Journal of Physical Chemistry Letters|September 3, 2021
Quantum-Mechanical Structure Optimization of Protein Crystals and Analysis of Interactions in Periodic SystemsTaiji Nakamura, Tomoko Yokaichiya, Dmitri G FedorovThe Journal of Physical Chemistry. A|January 26, 2022
Analysis of Guest Adsorption on Crystal Surfaces Based on the Fragment Molecular Orbital MethodTaiji Nakamura, Tomoko Yokaichiya, Dmitri G FedorovThe Journal of Chemical Physics|December 22, 2022
Parametrized quantum-mechanical approaches combined with the fragment molecular orbital methodDmitri G FedorovPhysical Chemistry Chemical Physics : PCCP|June 26, 2024
Partition analysis of dipole moments in solution applied to functional groups in polypeptide motifsDmitri G FedorovThe Journal of Physical Chemistry. A|February 1, 2024
Analysis of Site Energies and Excitonic Couplings: The Role of Symmetry and PolarizationDmitri G FedorovThe Journal of Physical Chemistry. A|October 2, 2023
Site-Specific Ionization Potentials and Electron Affinities in Large Molecular Systems at Coupled Cluster LevelDmitri G FedorovThe Journal of Chemical Physics|October 9, 2025
Polarization and basis set superposition error in interaction energies in the fragment molecular orbital methodDmitri G FedorovChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|May 15, 2024
The Peptide Bond: Resonance Increases Bond Order and Complicates FragmentationDmitri G FedorovPageof 16