Search Results - "Fedorov, G"

The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications by Fedorov, Dmitri G.

“…The physical picture of the fragment molecular orbital (FMO) method is described on the basis of a many‐body expansion with terms describing the polarization…”
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Partition Analysis for Density-Functional Tight-Binding by Fedorov, Dmitri G

“…High-order charge transfer is incorporated into the fragment molecular orbital (FMO) method using a charge transfer state with fractional charges. This state…”
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Polarization energies in the fragment molecular orbital method by Fedorov, Dmitri G.

“…Using isolated and polarized states of fragments, a method for computing the polarization energies in density functional theory (DFT) and density‐functional…”
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Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method by Fedorov, Dmitri G

“…An energy decomposition analysis is developed for the three-body expansion of the fragment molecular orbital method at the level of density functional theory,…”
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Partitioning of the Vibrational Free Energy by Fedorov, Dmitri G

“…Vibrational energies are partitioned into the contributions of molecular parts called segments, for instance, residues in proteins. The fragment molecular…”
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Towards a quantitative description of excitonic couplings in photosynthetic pigment-protein complexes: quantum chemistry driven multiscale approaches by Friedl, Christian, Fedorov, Dmitri G, Renger, Thomas

“…A structure-based quantitative calculation of excitonic couplings between photosynthetic pigments has to describe the dynamical polarization of the…”
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Continued Fractions and the Classification Problem for Elliptic Fields Over Quadratic Fields of Constants by Fedorov, G. V.

“…The theory of periodicity of functional continued fractions has found deep applications to the problem of finding and constructing fundamental units and…”
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Tunnel field-effect transistors for sensitive terahertz detection by Gayduchenko, I., Xu, S. G., Alymov, G., Moskotin, M., Tretyakov, I., Taniguchi, T., Watanabe, K., Goltsman, G., Geim, A. K., Fedorov, G., Svintsov, D., Bandurin, D. A.

“…The rectification of electromagnetic waves to direct currents is a crucial process for energy harvesting, beyond-5G wireless communications, ultra-fast…”
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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 by Sladek, Vladimir, Fedorov, Dmitri G.

“…Quantum mechanical (QM) calculations at the level of density-functional tight-binding are applied to a protein–DNA complex (PDB: 2o8b) consisting of 3763…”
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Subsystem Analysis for the Fragment Molecular Orbital Method and Its Application to Protein–Ligand Binding in Solution by Fedorov, Dmitri G, Kitaura, Kazuo

“…A subsystem analysis is derived incorporating interfragment interactions into the fragment properties, such as energies or charges. The relative stabilities of…”
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Molecular Engineering Approaches to Fabricate Artificial Solid‐Electrolyte Interphases on Anodes for Li‐Ion Batteries: A Critical Review by Fedorov, Roman G., Maletti, Sebastian, Heubner, Christian, Michaelis, Alexander, Ein‐Eli, Yair

“…An intrinsic challenge of Li‐ion batteries is the instability of electrolytes against anode materials. For anodes with a favorably low operating potential, a…”
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Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method by Fedorov, Dmitri G, Nakamura, Taiji

“…A decomposition of the free energy is developed in the many-body expansion framework of the fragment molecular orbital (FMO) method combined with umbrella…”
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On the Problem of Describing Elements of Elliptic Fields with a Periodic Expansion into a Continued Fraction over Quadratic Fields by Fedorov, G. V.

“…For all possible quadratic number fields K , we obtain a description of square-free polynomials of degree 4 such that has a periodic expansion into a continued…”
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Pair interaction energy decomposition analysis by Fedorov, Dmitri G., Kitaura, Kazuo

“…The energy decomposition analysis (EDA) by Kitaura and Morokuma was redeveloped in the framework of the fragment molecular orbital method (FMO). The proposed…”
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Photon Transport in a Bose-Hubbard Chain of Superconducting Artificial Atoms by Fedorov, G P, Remizov, S V, Shapiro, D S, Pogosov, W V, Egorova, E, Tsitsilin, I, Andronik, M, Dobronosova, A A, Rodionov, I A, Astafiev, O V, Ustinov, A V

“…We demonstrate nonequilibrium steady-state photon transport through a chain of five coupled artificial atoms simulating the driven-dissipative Bose-Hubbard…”
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On the Sequences of Polynomials with a Periodic Continued Fraction Expansion by Fedorov, G. V.

“…For each , three nonequivalent polynomials of degree were previously constructed for which has a periodic continued fraction expansion in the field . In this…”
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Dual origin of room temperature sub-terahertz photoresponse in graphene field effect transistors by Bandurin, D. A., Gayduchenko, I., Cao, Y., Moskotin, M., Principi, A., Grigorieva, I. V., Goltsman, G., Fedorov, G., Svintsov, D.

“…Graphene is considered as a promising platform for detectors of high-frequency radiation up to the terahertz (THz) range due to its superior electron mobility…”
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Analysis of Guest Adsorption on Crystal Surfaces Based on the Fragment Molecular Orbital Method by Nakamura, Taiji, Yokaichiya, Tomoko, Fedorov, Dmitri G

“…For gaining insights into interactions in periodic systems, an analysis is developed based on the fragment molecular orbital method combined with periodic…”
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Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method by Fedorov, Dmitri G, Kitaura, Kazuo

“…We develop the pair interaction energy decomposition analysis (PIEDA) in solution by combining the fragment molecular orbital (FMO) method with the polarizable…”
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Photon Statistics of Propagating Thermal Microwaves by Goetz, J, Pogorzalek, S, Deppe, F, Fedorov, K G, Eder, P, Fischer, M, Wulschner, F, Xie, E, Marx, A, Gross, R

“…In experiments with superconducting quantum circuits, characterizing the photon statistics of propagating microwave fields is a fundamental task. We quantify…”
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