Alexander Yu Sokolov
Overview
Explore the profile of Alexander Yu Sokolov including associated specialties, affiliations and a list of published articles.
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Articles
46
Citations
513
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Recent Articles
1.
Majumder R, Sokolov A
J Chem Theory Comput
. 2025 Feb;
21(5):2414-2431.
PMID: 39979128
We present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implementation supports Hartree-Fock and multiconfigurational reference wave functions, enabling...
2.
Serna J, Sokolov A
J Phys Chem A
. 2025 Jan;
129(4):1156-1167.
PMID: 39818959
Theoretical simulations of electron detachment processes are vital for understanding chemical redox reactions, semiconductor and electrochemical properties, and high-energy radiation damage. However, accurate calculations of ionized electronic states are very...
3.
de Moura C, Sokolov A
J Phys Chem A
. 2024 Jul;
128(28):5816-5831.
PMID: 38962857
We present an efficient implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron spectra (XPS). Taking advantage of spin adaptation, automatic code generation, and...
4.
Gaba N, de Moura C, Majumder R, Sokolov A
Phys Chem Chem Phys
. 2024 May;
26(22):15927-15938.
PMID: 38805029
Accurate simulations of transient X-ray photoelectron spectra (XPS) provide unique opportunities to bridge the gap between theory and experiment in understanding the photoactivated dynamics in molecules and materials. However, simulating...
5.
Majumder R, Sokolov A
J Chem Theory Comput
. 2024 May;
20(11):4676-4688.
PMID: 38795071
We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description of spin-orbit coupling and dynamic correlation effects in multiconfigurational...
6.
Stahl T, Sokolov A
J Chem Phys
. 2024 May;
160(20).
PMID: 38775244
Algebraic diagrammatic construction (ADC) is a computationally efficient approach for simulating excited electronic states, absorption spectra, and electron correlation. Due to their origin in perturbation theory, the single-reference ADC methods...
7.
Carter S, Tao W, Majumder R, Sokolov A, Zhang S
J Am Chem Soc
. 2023 Aug;
145(32):17779-17785.
PMID: 37540110
We report the temperature-dependent spin switching of dicopper oxo nitrosyl [Cu(O)(NO)] complexes and their influence on hydrogen atom transfer (HAT) reactivity. Electron paramagnetic resonance (EPR) and Evans method analysis suggest...
8.
Mazin I, Sokolov A
J Chem Theory Comput
. 2023 Jul;
19(15):4991-5006.
PMID: 37417896
We report the development and benchmark of multireference algebraic diagrammatic construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption spectra (XAS). Our work features an implementation that...
9.
Banerjee S, Sokolov A
J Chem Theory Comput
. 2023 May;
19(11):3037-3053.
PMID: 37191264
Charged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity of charged species requires insights from theoretical...
10.