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The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications

Wiley interdisciplinary reviews. Computational molecular science, 2017-11, Vol.7 (6), p.e1322-n/a

Fedorov, Dmitri G.

2017

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Partition Analysis for Density-Functional Tight-Binding

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (49), p.10346-10358

Fedorov, Dmitri G

2020

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Polarization energies in the fragment molecular orbital method

Journal of computational chemistry, 2022-06, Vol.43 (16), p.1094-1103

Fedorov, Dmitri G.

2022

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Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-06, Vol.124 (24), p.4956-4971

Fedorov, Dmitri G

2020

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Partitioning of the Vibrational Free Energy

The journal of physical chemistry letters, 2021-07, Vol.12 (28), p.6628-6633

Fedorov, Dmitri G

2021

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Tunnel field-effect transistors for sensitive terahertz detection

Nature communications, 2021-01, Vol.12 (1), p.543-543, Article 543

2021

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Towards a quantitative description of excitonic couplings in photosynthetic pigment-protein complexes: quantum chemistry driven multiscale approaches

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (8), p.514-538

2022

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The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalization

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (13), p.7739-7747

2022

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Subsystem Analysis for the Fragment Molecular Orbital Method and Its Application to Protein–Ligand Binding in Solution

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-04, Vol.120 (14), p.2218-2231

2016

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The Importance of Charge Transfer and Solvent Screening in the Interactions of Backbones and Functional Groups in Amino Acid Residues and Nucleotides

International journal of molecular sciences, 2022-11, Vol.23 (21), p.13514

2022

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Molecular Engineering Approaches to Fabricate Artificial Solid‐Electrolyte Interphases on Anodes for Li‐Ion Batteries: A Critical Review

Advanced energy materials, 2021-07, Vol.11 (26), p.n/a

2021

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Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method

The journal of physical chemistry letters, 2022-02, Vol.13 (6), p.1596-1601

2022

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Pair interaction energy decomposition analysis

Journal of computational chemistry, 2007-01, Vol.28 (1), p.222-237

2007

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Continued Fractions and the Classification Problem for Elliptic Fields Over Quadratic Fields of Constants

Mathematical Notes, 2023-12, Vol.114 (5-6), p.1195-1211

Fedorov, G. V.

2023

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On the Problem of Describing Elements of Elliptic Fields with a Periodic Expansion into a Continued Fraction over Quadratic Fields

Doklady. Mathematics, 2022-08, Vol.106 (1), p.259-264

Fedorov, G. V.

2022

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Photon Statistics of Propagating Thermal Microwaves

Physical review letters, 2017-03, Vol.118 (10), p.103602-103602, Article 103602

2017

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Photon Transport in a Bose-Hubbard Chain of Superconducting Artificial Atoms

Physical review letters, 2021-05, Vol.126 (18), p.180503-180503, Article 180503

2021

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Dual origin of room temperature sub-terahertz photoresponse in graphene field effect transistors

Applied physics letters, 2018-04, Vol.112 (14)

2018

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Analysis of Guest Adsorption on Crystal Surfaces Based on the Fragment Molecular Orbital Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-02, Vol.126 (6), p.957-969

2022

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Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-01, Vol.116 (1), p.704-719

2012

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GAMESS as a free quantum-mechanical platform for drug research

Current topics in medicinal chemistry, 2012-09, Vol.12 (18), p.2013-2033

2012

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The importance of three-body terms in the fragment molecular orbital method

The Journal of chemical physics, 2004-04, Vol.120 (15), p.6832-6840

2004

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Many-body expansion of the Fock matrix in the fragment molecular orbital method

The Journal of chemical physics, 2017-09, Vol.147 (10), p.104106-104106

2017

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On the Sequences of Polynomials with a Periodic Continued Fraction Expansion

Moscow University mathematics bulletin, 2024, Vol.79 (2), p.98-102

Fedorov, G. V.

2024

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Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (25), p.13641-13652

2019

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The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications

Partition Analysis for Density-Functional Tight-Binding

Polarization energies in the fragment molecular orbital method

Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method

Partitioning of the Vibrational Free Energy

Tunnel field-effect transistors for sensitive terahertz detection

Towards a quantitative description of excitonic couplings in photosynthetic pigment-protein complexes: quantum chemistry driven multiscale approaches

The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalization

Subsystem Analysis for the Fragment Molecular Orbital Method and Its Application to Protein–Ligand Binding in Solution

The Importance of Charge Transfer and Solvent Screening in the Interactions of Backbones and Functional Groups in Amino Acid Residues and Nucleotides

Molecular Engineering Approaches to Fabricate Artificial Solid‐Electrolyte Interphases on Anodes for Li‐Ion Batteries: A Critical Review

Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method

Pair interaction energy decomposition analysis

Continued Fractions and the Classification Problem for Elliptic Fields Over Quadratic Fields of Constants

On the Problem of Describing Elements of Elliptic Fields with a Periodic Expansion into a Continued Fraction over Quadratic Fields

Photon Statistics of Propagating Thermal Microwaves

Photon Transport in a Bose-Hubbard Chain of Superconducting Artificial Atoms

Dual origin of room temperature sub-terahertz photoresponse in graphene field effect transistors

Analysis of Guest Adsorption on Crystal Surfaces Based on the Fragment Molecular Orbital Method

Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method

GAMESS as a free quantum-mechanical platform for drug research

The importance of three-body terms in the fragment molecular orbital method

Many-body expansion of the Fock matrix in the fragment molecular orbital method

On the Sequences of Polynomials with a Periodic Continued Fraction Expansion

Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method

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