Alexander Yu Sokolov (Alexander Y Sokolov)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 33

Top Topics

Density Functional Theory

Electron Transfer

Diffusion Weighted

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

The journal of physical chemistry. A

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Carlos E V de Moura, Alexander Yu Sokolov
Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-ray Photoelectron Spectra. The journal of physical chemistry. A 128 (28) (2024)
Nicholas E Sparks, Cameron L Smith, Terrence Stahl, Dhanush L Amarasekara, Christine M Hamadani, Ethan C Lambert, Sheng Wei Tang, Anuja Kulkarni, Blaine M Derbigny, Gaya S Dasanayake, George Taylor, Maryam Ghazala, Nathan I Hammer, Alexander Yu Sokolov, Nicholas C Fitzkee, Eden E L Tanner, Davita L Watkins
NIR-II emissive donor-acceptor-donor fluorophores for dual fluorescence bioimaging and photothermal therapy applications. Journal of materials chemistry. C 12 (12) (2024)
Nicholas E Sparks, Cameron L Smith, Terrence Stahl, Dhanush L Amarasekara, Christine M Hamadani, Ethan C Lambert, Sheng Wei Tang, Anuja Kulkarni, Blaine M Derbigny, Gaya S Dasanayake, George Taylor, Maryam Ghazala, Nathan I Hammer, Alexander Yu Sokolov, Nicholas C Fitzkee, Eden E L Tanner, Davita L Watkins
NIR-II emissive donor-acceptor-donor fluorophores for dual fluorescence bioimaging and photothermal therapy applications. Journal of materials chemistry. C 12 (12) (2024)
Rajat Majumder, Alexander Yu Sokolov
Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory. Journal of chemical theory and computation 20 (11) (2024)
Rajat Majumder, Alexander Yu Sokolov
Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory. Journal of chemical theory and computation (2024)
Nicholas E Sparks, Cameron L Smith, Terrence Stahl, Dhanush L Amarasekara, Christine M Hamadani, Ethan C Lambert, Sheng Wei Tang, Anuja Kulkarni, Blaine M Derbigny, Gaya S Dasanayake, George Taylor, Maryam Ghazala, Nathan I Hammer, Alexander Yu Sokolov, Nicholas C Fitzkee, Eden E L Tanner, Davita L Watkins
NIR-II emissive donor-acceptor-donor fluorophores for dual fluorescence bioimaging and photothermal therapy applications. Journal of materials chemistry. C 12 (12) (2024)
Nicholas P Gaba, Carlos E V de Moura, Rajat Majumder, Alexander Yu Sokolov
Simulating transient X-ray photoelectron spectra of Fe(CO) 5 and its photodissociation products with multireference algebraic diagrammatic construction theory. Physical chemistry chemical physics : PCCP 26 (22) (2024)
Nicholas P Gaba, Carlos E V de Moura, Rajat Majumder, Alexander Yu Sokolov
Simulating transient X-ray photoelectron spectra of Fe(CO) 5 and its photodissociation products with multireference algebraic diagrammatic construction theory. Physical chemistry chemical physics : PCCP (2024)
Carlos E V de Moura, Alexander Yu Sokolov
Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-ray Photoelectron Spectra. The journal of physical chemistry. A (2024)
Rajat Majumder, Alexander Yu Sokolov
Simulating Spin-Orbit Coupling with Quasidegenerate N -Electron Valence Perturbation Theory. The journal of physical chemistry. A 127 (2) (2023)
Ilia M Mazin, Alexander Yu Sokolov
Core-Excited States and X-ray Absorption Spectra from Multireference Algebraic Diagrammatic Construction Theory. Journal of chemical theory and computation (2023)
Jamey K Bower, Maxwell S Reese, Ilia M Mazin, Lina M Zarnitsa, Andrew D Cypcar, Curtis E Moore, Alexander Yu Sokolov, Shiyu Zhang
C(sp 3 )-H cyanation by a formal copper(iii) cyanide complex. Chemical science 14 (5) (2023)
Savini Bandaranayake, Ananya Patnaik, Emily Hruska, Quansong Zhu, Alexander Yu Sokolov, L Robert Baker
Electronic Structure and Ultrafast Electron Dynamics in CuO Photocatalysts Probed by Surface Sensitive Femtosecond X-ray Absorption Near-Edge Structure Spectroscopy. The journal of physical chemistry letters (2023)
Samragni Banerjee, Alexander Yu Sokolov
Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra. Journal of chemical theory and computation (2023)
Jamey K Bower, Maxwell S Reese, Ilia M Mazin, Lina M Zarnitsa, Andrew D Cypcar, Curtis E Moore, Alexander Yu Sokolov, Shiyu Zhang
C(sp 3 )-H cyanation by a formal copper(iii) cyanide complex. Chemical science 14 (5) (2023)
Samragni Banerjee, Alexander Yu Sokolov
Erratum: "Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation" [J. Chem. Phys. 151, 224112 (2019)]. The Journal of chemical physics 158 (13) (2023)
Samantha Carter, Wenjie Tao, Rajat Majumder, Alexander Yu Sokolov, Shiyu Zhang
Two-State Hydrogen Atom Transfer Reactivity of Unsymmetric [Cu 2 (O)(NO)] 2+ Complexes. Journal of the American Chemical Society (2023)
Rajat Majumder, Alexander Yu Sokolov
Simulating Spin-Orbit Coupling with Quasidegenerate N -Electron Valence Perturbation Theory. The journal of physical chemistry. A (2023)
Shaoyang Lin, Samragni Banerjee, Matthew T Fortunato, Congcong Xue, Jie Huang, Alexander Yu Sokolov, Claudia Turro
Electrochemical Strategy for Proton Relay Installation Enhances the Activity of a Hydrogen Evolution Electrocatalyst. Journal of the American Chemical Society 144 (44) (2022)
Carlos E V de Moura, Alexander Yu Sokolov
Simulating X-ray photoelectron spectra with strong electron correlation using multireference algebraic diagrammatic construction theory. Physical chemistry chemical physics : PCCP 24 (8) (2022)
Carlos E V de Moura, Alexander Yu Sokolov
Correction: Simulating X-ray photoelectron spectra with strong electron correlation using multireference algebraic diagrammatic construction theory. Physical chemistry chemical physics : PCCP 24 (13) (2022)
Samragni Banerjee, Alexander Yu Sokolov
Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids. Journal of chemical theory and computation 18 (9) (2022)
Samragni Banerjee, Alexander Yu Sokolov
Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs. The Journal of chemical physics 154 (7) (2021)
Ilia M Mazin, Alexander Yu Sokolov
Multireference Algebraic Diagrammatic Construction Theory for Excited States: Extended Second-Order Implementation and Benchmark. Journal of chemical theory and computation 17 (10) (2021)
Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S Blunt, Nikolay A Bogdanov, George H Booth, Jia Chen, Zhi-Hao Cui, Janus J Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R Hermes, Kevin J Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D McClain, Mario Motta, Bastien Mussard, Hung Q Pham, Artem Pulkin, Wirawan Purwanto, Paul J Robinson, Enrico Ronca, Elvira R Sayfutyarova, Maximilian Scheurer, Henry F Schurkus, James E T Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K Wagner, Xiao Wang, Alec F White, James Daniel Whitfield, Mark J Williamson, Sebastian Wouters, Jun Yang, Jason M Yu, Tianyu Zhu, Timothy C Berkelbach, Sandeep Sharma, Alexander Yu Sokolov, Garnet Kin-Lic Chan
Recent developments in the PySCF program package. The Journal of chemical physics 153 (2) (2020)
Daniel G A Smith, Lori A Burns, Andrew C Simmonett, Robert M Parrish, Matthew C Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M James, Susi Lehtola, Jonathon P Misiewicz, Maximilian Scheurer, Robert A Shaw, Jeffrey B Schriber, Yi Xie, Zachary L Glick, Dominic A Sirianni, Joseph Senan O'Brien, Jonathan M Waldrop, Ashutosh Kumar, Edward G Hohenstein, Benjamin P Pritchard, Bernard R Brooks, Henry F Schaefer, Alexander Yu Sokolov, Konrad Patkowski, A Eugene DePrince Iii, Uğur Bozkaya, Rollin A King, Francesco A Evangelista, Justin M Turney, T Daniel Crawford, C David Sherrill
Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of chemical physics 152 (18) (2020)
Koushik Chatterjee, Alexander Yu Sokolov
Extended Second-Order Multireference Algebraic Diagrammatic Construction Theory for Charged Excitations. Journal of chemical theory and computation 16 (10) (2020)
Jamey K Bower, Alexander Yu Sokolov, Shiyu Zhang
Four-Coordinate Copper Halonitrosyl {CuNO}10 Complexes. Angewandte Chemie (International ed. in English) 58 (30) (2019)
Samragni Banerjee, Alexander Yu Sokolov
Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation. The Journal of chemical physics 151 (22) (2019)
Ruojing Peng, Andreas V Copan, Alexander Yu Sokolov
Simulating X-ray Absorption Spectra with Linear-Response Density Cumulant Theory. The journal of physical chemistry. A 123 (9) (2019)
Koushik Chatterjee, Alexander Yu Sokolov
Second-Order Multireference Algebraic Diagrammatic Construction Theory for Photoelectron Spectra of Strongly Correlated Systems. Journal of chemical theory and computation 15 (11) (2019)
Alexander Yu Sokolov
Multi-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation. The Journal of chemical physics 149 (20) (2018)
Andreas V Copan, Alexander Yu Sokolov
Linear-Response Density Cumulant Theory for Excited Electronic States. Journal of chemical theory and computation 14 (8) (2018)