| Year |
Citation |
Score |
| 2024 |
de Moura CEV, Sokolov AY. 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. PMID 38962857 DOI: 10.1021/acs.jpca.4c03161 |
0.424 |
|
| 2024 |
Gaba NP, de Moura CEV, Majumder R, Sokolov AY. Simulating transient X-ray photoelectron spectra of Fe(CO) and its photodissociation products with multireference algebraic diagrammatic construction theory. Physical Chemistry Chemical Physics : Pccp. PMID 38805029 DOI: 10.1039/d4cp00801d |
0.318 |
|
| 2024 |
Majumder R, Sokolov AY. Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory. Journal of Chemical Theory and Computation. PMID 38795071 DOI: 10.1021/acs.jctc.4c00458 |
0.341 |
|
| 2024 |
Stahl TL, Sokolov AY. Quantifying spin contamination in algebraic diagrammatic construction theory of electronic excitations. The Journal of Chemical Physics. 160. PMID 38775244 DOI: 10.1063/5.0207684 |
0.359 |
|
| 2023 |
Mazin IM, Sokolov AY. Core-Excited States and X-ray Absorption Spectra from Multireference Algebraic Diagrammatic Construction Theory. Journal of Chemical Theory and Computation. PMID 37417896 DOI: 10.1021/acs.jctc.3c00477 |
0.721 |
|
| 2023 |
Banerjee S, Sokolov AY. Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra. Journal of Chemical Theory and Computation. PMID 37191264 DOI: 10.1021/acs.jctc.3c00251 |
0.797 |
|
| 2023 |
Banerjee S, Sokolov AY. 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: 139901. PMID 37031105 DOI: 10.1063/5.0149486 |
0.787 |
|
| 2023 |
Bower JK, Reese MS, Mazin IM, Zarnitsa LM, Cypcar AD, Moore CE, Sokolov AY, Zhang S. C(sp)-H cyanation by a formal copper(iii) cyanide complex. Chemical Science. 14: 1301-1307. PMID 36756315 DOI: 10.1039/d2sc06573h |
0.613 |
|
| 2023 |
Majumder R, Sokolov AY. Simulating Spin-Orbit Coupling with Quasidegenerate -Electron Valence Perturbation Theory. The Journal of Physical Chemistry. A. 127: 546-559. PMID 36599072 DOI: 10.1021/acs.jpca.2c07952 |
0.319 |
|
| 2022 |
Lin S, Banerjee S, Fortunato MT, Xue C, Huang J, Sokolov AY, Turro C. Electrochemical Strategy for Proton Relay Installation Enhances the Activity of a Hydrogen Evolution Electrocatalyst. Journal of the American Chemical Society. 144: 20267-20277. PMID 36305871 DOI: 10.1021/jacs.2c06011 |
0.751 |
|
| 2022 |
Banerjee S, Sokolov AY. Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids. Journal of Chemical Theory and Computation. PMID 35976918 DOI: 10.1021/acs.jctc.2c00565 |
0.791 |
|
| 2022 |
Stahl TL, Banerjee S, Sokolov AY. Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitations. The Journal of Chemical Physics. 157: 044106. PMID 35922343 DOI: 10.1063/5.0097333 |
0.794 |
|
| 2022 |
de Moura CEV, Sokolov AY. Correction: Simulating X-ray photoelectron spectra with strong electron correlation using multireference algebraic diagrammatic construction theory. Physical Chemistry Chemical Physics : Pccp. 24: 8041-8046. PMID 35319057 DOI: 10.1039/d2cp90053j |
0.308 |
|
| 2022 |
de Moura CEV, Sokolov AY. Simulating X-ray photoelectron spectra with strong electron correlation using multireference algebraic diagrammatic construction theory. Physical Chemistry Chemical Physics : Pccp. 24: 4769-4784. PMID 35142763 DOI: 10.1039/d1cp05476g |
0.494 |
|
| 2021 |
Mazin IM, Sokolov AY. Multireference Algebraic Diagrammatic Construction Theory for Excited States: Extended Second-Order Implementation and Benchmark. Journal of Chemical Theory and Computation. 17: 6152-6165. PMID 34553937 DOI: 10.1021/acs.jctc.1c00684 |
0.75 |
|
| 2021 |
Banerjee S, Sokolov AY. 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: 074105. PMID 33607870 DOI: 10.1063/5.0040317 |
0.804 |
|
| 2020 |
Misiewicz JP, Turney JM, Schaefer HF, Sokolov AY. Assessing the orbital-optimized unitary Ansatz for density cumulant theory. The Journal of Chemical Physics. 153: 244102. PMID 33380073 DOI: 10.1063/5.0036512 |
0.482 |
|
| 2020 |
Chatterjee K, Sokolov AY. Extended Second-Order Multireference Algebraic Diagrammatic Construction Theory for Charged Excitations. Journal of Chemical Theory and Computation. PMID 32877184 DOI: 10.1021/Acs.Jctc.0C00778 |
0.795 |
|
| 2020 |
Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, ... ... Sokolov AY, et al. Recent developments in the PySCF program package. The Journal of Chemical Physics. 153: 024109. PMID 32668948 DOI: 10.1063/5.0006074 |
0.714 |
|
| 2020 |
Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, ... ... Sokolov AY, et al. Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108. PMID 32414239 DOI: 10.1063/5.0006002 |
0.792 |
|
| 2019 |
Banerjee S, Sokolov AY. Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation. The Journal of Chemical Physics. 151: 224112. PMID 31837698 DOI: 10.1063/1.5131771 |
0.796 |
|
| 2019 |
Chatterjee K, Sokolov AY. Second-Order Multi-Reference Algebraic Diagrammatic Construction Theory for Photoelectron Spectra of Strongly Correlated Systems. Journal of Chemical Theory and Computation. PMID 31509706 DOI: 10.1021/Acs.Jctc.9B00528 |
0.8 |
|
| 2019 |
Peng R, Copan AV, Sokolov AY. Simulating X-ray Absorption Spectra With Linear-Response Density Cumulant Theory. The Journal of Physical Chemistry. A. PMID 30742431 DOI: 10.1021/Acs.Jpca.8B12259 |
0.551 |
|
| 2018 |
Sokolov AY. Multi-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation. The Journal of Chemical Physics. 149: 204113. PMID 30501254 DOI: 10.1063/1.5055380 |
0.597 |
|
| 2018 |
Copan AV, Sokolov AY. Linear-response density cumulant theory for excited electronic states. Journal of Chemical Theory and Computation. PMID 29928804 DOI: 10.1021/Acs.Jctc.8B00326 |
0.547 |
|
| 2017 |
Sokolov AY, Guo S, Ronca E, Chan GK. Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes. The Journal of Chemical Physics. 146: 244102. PMID 28668022 DOI: 10.1063/1.4986975 |
0.552 |
|
| 2017 |
Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, et al. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of Chemical Theory and Computation. PMID 28489372 DOI: 10.1021/Acs.Jctc.7B00174 |
0.799 |
|
| 2016 |
Wang X, Sokolov AY, Turney JM, Schaefer HF. Spin-Adapted Formulation and Implementation of Density Cumulant Functional Theory with Density-Fitting Approximation: Application to Transition Metal Compounds. Journal of Chemical Theory and Computation. PMID 27606799 DOI: 10.1021/Acs.Jctc.6B00589 |
0.572 |
|
| 2016 |
Sokolov AY, Chan GK. A time-dependent formulation of multi-reference perturbation theory. The Journal of Chemical Physics. 144: 064102. PMID 26874477 DOI: 10.1063/1.4941606 |
0.562 |
|
| 2015 |
Mullinax JW, Sokolov AY, Schaefer HF. Can density cumulant functional theory describe static correlation effects? Journal of Chemical Theory and Computation. 11: 2487-95. PMID 26575548 DOI: 10.1021/Acs.Jctc.5B00346 |
0.549 |
|
| 2015 |
Sokolov AY, Chan GK. A transformed framework for dynamic correlation in multireference problems. The Journal of Chemical Physics. 142: 124107. PMID 25833565 DOI: 10.1063/1.4916315 |
0.511 |
|
| 2015 |
Mullinax JW, Sokolov AY, Schaefer HF. Can Density Cumulant Functional Theory Describe Static Correlation Effects? Journal of Chemical Theory and Computation. 11: 2487-2495. DOI: 10.1021/acs.jctc.5b00346 |
0.388 |
|
| 2014 |
Copan AV, Sokolov AY, Schaefer HF. Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics. Journal of Chemical Theory and Computation. 10: 2389-98. PMID 26580759 DOI: 10.1021/Ct5002895 |
0.557 |
|
| 2014 |
Sokolov AY, Schaefer HF, Kutzelnigg W. Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4(+). The Journal of Chemical Physics. 141: 074111. PMID 25149779 DOI: 10.1063/1.4892946 |
0.494 |
|
| 2014 |
Mullinax JW, Sokolov AY, Schaefer HF. Conical intersections and low-lying electronic states of tetrafluoroethylene. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 2359-66. PMID 24849939 DOI: 10.1002/Cphc.201402073 |
0.545 |
|
| 2014 |
Copan AV, Sokolov AY, Schaefer HF. Benchmark study of density cumulant functional theory: Thermochemistry and kinetics Journal of Chemical Theory and Computation. 10: 2389-2398. DOI: 10.1021/ct5002895 |
0.4 |
|
| 2013 |
Sokolov AY, Magers DB, Wu JI, Allen WD, Schleyer PV, Schaefer HF. Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges. Journal of Chemical Theory and Computation. 9: 4436-43. PMID 26589161 DOI: 10.1021/Ct400642Y |
0.681 |
|
| 2013 |
Sokolov AY, Schaefer HF. Orbital-optimized density cumulant functional theory. The Journal of Chemical Physics. 139: 204110. PMID 24289347 DOI: 10.1063/1.4833138 |
0.525 |
|
| 2013 |
Qiu Y, Sokolov AY, Yamaguchi Y, Schaefer HF. BeCH2: the simplest metal carbene. High levels of theory. The Journal of Physical Chemistry. A. 117: 9266-73. PMID 23972228 DOI: 10.1021/Jp406579W |
0.53 |
|
| 2013 |
Vogt-Geisse S, Sokolov AY, McNew SR, Yamaguchi Y, Schaefer HF. Structures and transition states of Ge2CH2. The Journal of Physical Chemistry. A. 117: 5765-74. PMID 23773133 DOI: 10.1021/Jp402395V |
0.393 |
|
| 2013 |
Sokolov AY, Simmonett AC, Schaefer HF. Density cumulant functional theory: the DC-12 method, an improved description of the one-particle density matrix. The Journal of Chemical Physics. 138: 024107. PMID 23320668 DOI: 10.1063/1.4773580 |
0.398 |
|
| 2013 |
Sokolov AY, Magers DB, Wu JI, Allen WD, Schleyer PVR, Schaefer HF. Free cyclooctatetraene dianion: Planarity, aromaticity, and theoretical challenges Journal of Chemical Theory and Computation. 9: 4436-4443. DOI: 10.1021/ct400642y |
0.489 |
|
| 2012 |
Sokolov AY, Mittal S, Simmonett AC, Schaefer HF. Characterization of the t-Butyl Radical and Its Elusive Anion. Journal of Chemical Theory and Computation. 8: 4323-9. PMID 26605595 DOI: 10.1021/Ct300753D |
0.405 |
|
| 2012 |
Sokolov AY, Wilke JJ, Simmonett AC, Schaefer HF. Analytic gradients for density cumulant functional theory: the DCFT-06 model. The Journal of Chemical Physics. 137: 054105. PMID 22894330 DOI: 10.1063/1.4739423 |
0.474 |
|
| 2011 |
Sokolov AY, Schaefer HF. Ground and excited state properties of photoactive platinum(IV) diazido complexes: theoretical considerations. Dalton Transactions (Cambridge, England : 2003). 40: 7571-82. PMID 21706111 DOI: 10.1039/C1Dt10493D |
0.411 |
|
| 2010 |
Sokolov AY, Schaefer HF. Coordination Properties of Bridging Diazene Ligands in Unusual Diiron Complexes Organometallics. 29: 3271-3280. DOI: 10.1021/Om100098T |
0.315 |
|
| 2009 |
Sizova OV, Skripnikov LV, Sokolov AY, Sizov VV. Atomic‐orbital‐symmetry based σ‐, π‐, and δ‐decomposition analysis of bond orders International Journal of Quantum Chemistry. 109: 2581-2590. DOI: 10.1002/Qua.21978 |
0.304 |
|
| 2008 |
Sizova OV, Skripnikov LV, Sokolov AY. Symmetry decomposition of quantum chemical bond orders Journal of Molecular Structure-Theochem. 870: 1-9. DOI: 10.1016/J.Theochem.2008.08.021 |
0.337 |
|
| 2007 |
Sizova OV, Sokolov AY, Skripnikov LV, Baranovski VI. Quantum chemical study of the bond orders in the ruthenium, diruthenium and dirhodium nitrosyl complexes Polyhedron. 26: 4680-4690. DOI: 10.1016/J.Poly.2007.04.008 |
0.319 |
|
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