Search Results - "Sokolov, Alexander Yu"

Four‐Coordinate Copper Halonitrosyl {CuNO}10 Complexes by Bower, Jamey K., Sokolov, Alexander Yu, Zhang, Shiyu

“…While copper nitrosyl complexes are implicated in numerous biological systems, isolable examples remain limited. In this report, we show that [Cl3CuNO]−, with…”
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Four‐Coordinate Copper Halonitrosyl {CuNO}10 Complexes by Bower, Jamey K., Sokolov, Alexander Yu, Zhang, Shiyu

“…While copper nitrosyl complexes are implicated in numerous biological systems, isolable examples remain limited. In this report, we show that [Cl3CuNO]−, with…”
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C(sp)-H cyanation by a formal copper() cyanide complex by Bower, Jamey K, Reese, Maxwell S, Mazin, Ilia M, Zarnitsa, Lina M, Cypcar, Andrew D, Moore, Curtis E, Sokolov, Alexander Yu, Zhang, Shiyu

“…High-valent metal oxo complexes are prototypical intermediates for the activation and hydroxylation of alkyl C-H bonds. Substituting the oxo ligand with other…”
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Priorities of federal and regional legal policy in the field of digitalization by Sokolov, Alexander Yu, Soldatkina, Oksana L.

“…The relevance of the study is determined by the dynamics of social environment development and the need for the legal system to respond to the changes…”
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Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory by Majumder, Rajat, Sokolov, Alexander Yu

“…J. Chem. Theory Comput. 2024, 20, 11, 4676-4688 We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation…”
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Quantifying spin contamination in algebraic diagrammatic construction theory of electronic excitations by Stahl, Terrence L, Sokolov, Alexander Yu

“…J. Chem. Phys. 160, 204104 (2024) Algebraic diagrammatic construction (ADC) is a computationally efficient approach for simulating excited electronic states,…”
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Dietary fibres in preventative meat products by Titov, Evgeniy, Sokolov, Alexander, Litvinova, Elena, Kidyaev, Sergey, Shishkina, Daria, Baranov, Boris

“…This paper is based on literature and our own studies of high-quality dietary fibres of various types, as well as food materials and products. It provides data…”
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Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra by Banerjee, Samragni, Sokolov, Alexander Yu

“…J. Chem. Theory Comput. 19, 3037-3053 (2023) Charged excitations are electronic transitions that involve a change in the total charge of a molecule or…”
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Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra by Banerjee, Samragni, Sokolov, Alexander Yu

“…Charged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity…”
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Extended Second-Order Multireference Algebraic Diagrammatic Construction Theory for Charged Excitations by Chatterjee, Koushik, Sokolov, Alexander Yu

“…We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in…”
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Simulating Spin–Orbit Coupling with Quasidegenerate N‑Electron Valence Perturbation Theory by Majumder, Rajat, Sokolov, Alexander Yu

“…We present the first implementation of spin–orbit coupling effects in fully internally contracted second-order quasidegenerate N-electron valence perturbation…”
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Consistent Second-Order Treatment of Spin–Orbit Coupling and Dynamic Correlation in Quasidegenerate N‑Electron Valence Perturbation Theory by Majumder, Rajat, Sokolov, Alexander Yu

“…We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and…”
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Simulating Spin-Orbit Coupling With Quasidegenerate N-Electron Valence Perturbation Theory by Majumder, Rajat, Sokolov, Alexander Yu

“…J. Phys. Chem. A 127, 546-559 (2023) We present the first implementation of spin-orbit coupling effects in fully internally contracted second-order…”
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Second-Order Multireference Algebraic Diagrammatic Construction Theory for Photoelectron Spectra of Strongly Correlated Systems by Chatterjee, Koushik, Sokolov, Alexander Yu

“…We present a second-order formulation of multireference algebraic diagrammatic construction theory [ Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113 ] for…”
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Quantum chemical study of the bond orders in the ruthenium, diruthenium and dirhodium nitrosyl complexes by Sizova, Olga V., Sokolov, Alexander Yu, Skripnikov, Leonid V., Baranovski, Victor I.

“…The electronic structure of the ruthenium six-coordinate nitrosyl complexes and paddlewheel M 2(BL) 4 and M 2(BL) 4(L) 2 (M = Rh and Ru) complexes is analyzed…”
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Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids by Banerjee, Samragni, Sokolov, Alexander Yu

“…We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional…”
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Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids by Banerjee, Samragni, Sokolov, Alexander Yu

“…J. Chem. Theory Comput. 2022, 18, 5337-5348 We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for…”
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Multireference Algebraic Diagrammatic Construction Theory for Excited States: Extended Second-Order Implementation and Benchmark by Mazin, Ilia M, Sokolov, Alexander Yu

“…J. Chem. Theory Comput. 17, 6152 (2021) We present an implementation and benchmark of new approximations in multireference algebraic diagrammatic construction…”
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Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs by Banerjee, Samragni, Sokolov, Alexander Yu

“…J. Chem. Phys. 154, 074105 (2021) We present an efficient implementation of the second- and third-order single-reference algebraic diagrammatic construction…”
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Simulating Transient X-ray Photoelectron Spectra of Fe(CO)5 and Its Photodissociation Products With Multireference Algebraic Diagrammatic Construction Theory by Gaba, Nicholas P, de Moura, Carlos E. V, Majumder, Rajat, Sokolov, Alexander Yu

“…Phys. Chem. Chem. Phys., 2024, 26, 15927-15938 Accurate simulations of transient X-ray photoelectron spectra (XPS) provide unique opportunities to bridge the…”
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