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Pavel Pokhilko - Publications

Affiliations: 
2020 Chemistry University of Southern California, Los Angeles, CA, United States 
 2020- University of Michigan, Ann Arbor, Ann Arbor, MI 
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14 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Kähler S, Cebreiro-Gallardo A, Pokhilko P, Casanova D, Krylov AI. State-Interaction Approach for Evaluating -Tensors within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks. The Journal of Physical Chemistry. A. 127: 8459-8472. PMID 37774315 DOI: 10.1021/acs.jpca.3c04134  0.577
2023 Pokhilko P, Zgid D. Natural orbitals and two-particle correlators as tools for the analysis of effective exchange couplings in solids. Physical Chemistry Chemical Physics : Pccp. 25: 21267-21279. PMID 37548912 DOI: 10.1039/d3cp01975f  0.317
2022 Kotaru S, Pokhilko P, Krylov AI. Spin-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations. The Journal of Chemical Physics. 157: 224110. PMID 36546805 DOI: 10.1063/5.0130868  0.528
2020 Pokhilko P, Krylov AI. Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians. The Journal of Chemical Physics. 152: 094108. PMID 33480739 DOI: 10.1063/1.5143318  0.56
2020 Carreras A, Jiang H, Pokhilko P, Krylov AI, Zimmerman PM, Casanova D. Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications. The Journal of Chemical Physics. 153: 214107. PMID 33291917 DOI: 10.1063/5.0029146  0.556
2020 Vidal ML, Pokhilko P, Krylov AI, Coriani S. Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra. The Journal of Physical Chemistry Letters. PMID 32897075 DOI: 10.1021/Acs.Jpclett.0C02027  0.562
2020 Haggag OS, Malakar P, Pokhilko P, Stanton JF, Krylov AI, Ruhman S. The elusive dynamics of aqueous permanganate photochemistry. Physical Chemistry Chemical Physics : Pccp. PMID 32338267 DOI: 10.1039/C9Cp07028A  0.525
2020 Pokhilko P, Izmodenov D, Krylov AI. Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets. The Journal of Chemical Physics. 152: 034105. PMID 31968973 DOI: 10.1063/1.5138643  0.593
2020 Pokhilko P, Krylov AI. Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians The Journal of Chemical Physics. 152: 094108. DOI: 10.1063/1.5143318  0.608
2019 Pokhilko P, Krylov AI. Quantitative El-Sayed Rules for Many-Body Wavefunctions from Spinless Transition Density Matrices. The Journal of Physical Chemistry Letters. PMID 31386377 DOI: 10.1021/Acs.Jpclett.9B02120  0.589
2019 Pokhilko P, Epifanovsky E, Krylov AI. General framework for calculating spin-orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions. The Journal of Chemical Physics. 151: 034106. PMID 31325926 DOI: 10.1063/1.5108762  0.602
2018 Pokhilko P, Shannon R, Glowacki D, Wang H, Krylov AI. Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(P). The Journal of Physical Chemistry. A. PMID 30571125 DOI: 10.1021/Acs.Jpca.8B10225  0.519
2018 Pokhilko P, Epifanovsky E, Krylov AI. Double precision is not needed for many-body calculations: Emergent conventional wisdom. Journal of Chemical Theory and Computation. PMID 29969560 DOI: 10.1021/Acs.Jctc.8B00321  0.628
2018 Bergantini A, Abplanalp MJ, Pokhilko P, Krylov AI, Shingledecker CN, Herbst E, Kaiser RI. A Combined Experimental and Theoretical Study on the Formation of Interstellar Propylene Oxide (CH3CHCH2O)—A Chiral Molecule The Astrophysical Journal. 860: 108. DOI: 10.3847/1538-4357/Aac383  0.435
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