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 |
0.363 |
|
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 |
0.315 |
|
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 |
0.557 |
|
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 |
0.561 |
|
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 |
0.592 |
|
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 |
0.605 |
|
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 |
0.588 |
|
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 |
0.601 |
|
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 |
0.52 |
|
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 |
0.629 |
|
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 |
0.436 |
|
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