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Pavel Pokhilko
Pavel Pokhilko
Verified email at umich.edu
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
6322021
A combined experimental and theoretical study on the formation of interstellar propylene oxide (CH3CHCH2O)—A chiral molecule
A Bergantini, MJ Abplanalp, P Pokhilko, AI Krylov, CN Shingledecker, ...
The Astrophysical Journal 860 (2), 108, 2018
602018
Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra
ML Vidal, P Pokhilko, AI Krylov, S Coriani
The journal of physical chemistry letters 11 (19), 8314-8321, 2020
532020
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
P Pokhilko, E Epifanovsky, AI Krylov
The Journal of Chemical Physics 151 (3), 2019
502019
Double precision is not needed for many-body calculations: Emergent conventional wisdom
P Pokhilko, E Epifanovsky, AI Krylov
Journal of chemical theory and computation 14 (8), 4088-4096, 2018
492018
Quantitative El-Sayed rules for many-body wave functions from spinless transition density matrices
P Pokhilko, AI Krylov
The Journal of Physical Chemistry Letters 10 (17), 4857-4862, 2019
462019
Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets
P Pokhilko, D Izmodenov, AI Krylov
The Journal of Chemical Physics 152 (3), 2020
312020
Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green's function methods: theory and application to GW and GF2
P Pokhilko, S Iskakov, CN Yeh, D Zgid
Journal of Chemical Physics 155 (2), 024119, 2021
252021
Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)
P Pokhilko, R Shannon, D Glowacki, H Wang, AI Krylov
The Journal of Physical Chemistry A 123 (2), 482-491, 2018
242018
Iterative subspace algorithms for finite-temperature solution of Dyson equation
P Pokhilko, CN Yeh, D Zgid
The Journal of Chemical Physics 156 (9), 2022
222022
Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians
P Pokhilko, AI Krylov
The Journal of Chemical Physics 152 (9), 2020
202020
Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices
P Pokhilko, D Zgid
Journal of Chemical Physics 155 (2), 024101, 2021
182021
Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications
A Carreras, H Jiang, P Pokhilko, AI Krylov, PM Zimmerman, D Casanova
The Journal of Chemical Physics 153 (21), 2020
182020
Solvent thermodynamic driving force controls stacking interactions between polyaromatics
AS Rury, C Ferry, JR Hunt, M Lee, D Mondal, SMO O’Connell, ENH Phan, ...
The Journal of Physical Chemistry C 120 (41), 23858-23869, 2016
142016
Is solid copper oxalate a spin chain or a mixture of entangled spin pairs?
P Pokhilko, DS Bezrukov, AI Krylov
Journal of Physical Chemistry C 120, 23858-23869, 2021
132021
The elusive dynamics of aqueous permanganate photochemistry
OS Haggag, P Malakar, P Pokhilko, JF Stanton, AI Krylov, S Ruhman
Physical Chemistry Chemical Physics 22 (18), 10043-10055, 2020
82020
Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations
S Kotaru, P Pokhilko, AI Krylov
The Journal of Chemical Physics 157 (22), 2022
62022
Broken-symmetry self-consistent GW approach: Degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets
P Pokhilko, D Zgid
The Journal of Chemical Physics 157 (14), 2022
62022
Evaluation of Neel temperatures from fully self-consistent broken-symmetry GW and high-temperature expansion: application to cubic transition-metal oxides
P Pokhilko, D Zgid
The Journal of Physical Chemistry Letters 14 (25), 5777-5783, 2023
22023
State-Interaction Approach for Evaluating g-Tensors within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks
S Kähler, A Cebreiro-Gallardo, P Pokhilko, D Casanova, AI Krylov
The Journal of Physical Chemistry A 127 (40), 8459-8472, 2023
2023
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