| Year |
Citation |
Score |
| 2023 |
Hapka M, Krzemińska A, Modrzejewski M, Przybytek M, Pernal K. Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions. The Journal of Physical Chemistry Letters. 6895-6903. PMID 37494637 DOI: 10.1021/acs.jpclett.3c01568 |
0.328 |
|
| 2023 |
Matoušek M, Hapka M, Veis L, Pernal K. Toward more accurate adiabatic connection approach for multireference wavefunctions. The Journal of Chemical Physics. 158: 054105. PMID 36754817 DOI: 10.1063/5.0131448 |
0.353 |
|
| 2023 |
Beran P, Pernal K, Pavošević F, Veis L. Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding. The Journal of Physical Chemistry Letters. 14: 716-722. PMID 36648273 DOI: 10.1021/acs.jpclett.2c03298 |
0.365 |
|
| 2022 |
Jangrouei MR, Krzemińska A, Hapka M, Pastorczak E, Pernal K. Dispersion Interactions in Exciton-Localized States. Theory and Applications to π-π* and n-π* Excited States. Journal of Chemical Theory and Computation. 18: 3497-3511. PMID 35587598 DOI: 10.1021/acs.jctc.2c00221 |
0.365 |
|
| 2022 |
Drwal D, Beran P, Hapka M, Modrzejewski M, Sokół A, Veis L, Pernal K. Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet-Triplet Gaps of Biradicals. The Journal of Physical Chemistry Letters. 4570-4578. PMID 35580342 DOI: 10.1021/acs.jpclett.2c00993 |
0.384 |
|
| 2021 |
Beran P, Matoušek M, Hapka M, Pernal K, Veis L. Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection. Journal of Chemical Theory and Computation. 17: 7575-7585. PMID 34762423 DOI: 10.1021/acs.jctc.1c00896 |
0.343 |
|
| 2021 |
Hapka M, Przybytek M, Pernal K. Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers. Journal of Chemical Theory and Computation. 17: 5538-5555. PMID 34517707 DOI: 10.1021/acs.jctc.1c00344 |
0.377 |
|
| 2021 |
Drwal D, Pastorczak E, Pernal K. Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum. The Journal of Chemical Physics. 154: 164102. PMID 33940850 DOI: 10.1063/5.0046852 |
0.386 |
|
| 2020 |
Hapka M, Pastorczak E, Krzemińska A, Pernal K. Long-range-corrected multiconfiguration density functional with the on-top pair density Journal of Chemical Physics. 152: 94102. PMID 33480720 DOI: 10.1063/1.5138980 |
0.513 |
|
| 2020 |
Fromager E, Gidopoulos N, Gori-Giorgi P, Helgaker T, Loos PF, Malcomson T, Pernal K, Savin A, Truhlar DG, Wibowo M, Yang W. Strong correlation in density functional theory: general discussion. Faraday Discussions. PMID 33241821 DOI: 10.1039/d0fd90025g |
0.31 |
|
| 2020 |
Pernal K, Gritsenko OV. Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states Faraday Discussions. PMID 32945307 DOI: 10.1039/D0Fd00050G |
0.488 |
|
| 2020 |
Hapka M, Krzemińska A, Pernal K. How Much Dispersion Energy Is Included in the Multiconfigurational Interaction Energy Journal of Chemical Theory and Computation. PMID 32877179 DOI: 10.1021/Acs.Jctc.0C00681 |
0.372 |
|
| 2020 |
Hapka M, Pernal K, Gritsenko OV. Local Enhancement of Dynamic Correlation in Excited States: Fresh Perspective on Ionicity and Development of Correlation Density Functional Approximation Based on the On-Top Pair Density. Journal of Physical Chemistry Letters. 11: 5883-5889. PMID 32589027 DOI: 10.1021/Acs.Jpclett.0C01616 |
0.408 |
|
| 2020 |
Maradzike E, Hapka M, Pernal K, DePrince AE. Reduced density matrix driven CASSCF corrected for dynamic correlation from the adiabatic connection. Journal of Chemical Theory and Computation. PMID 32538086 DOI: 10.1021/Acs.Jctc.0C00324 |
0.457 |
|
| 2020 |
Hapka M, Pernal K, Gritsenko OV. Molecular multibond dissociation with small complete active space augmented by correlation density functionals. Journal of Chemical Physics. 152: 204118. PMID 32486680 DOI: 10.1063/5.0009253 |
0.464 |
|
| 2019 |
Pernal K, Gritsenko OV, Meer Rv. Reproducing benchmark potential energy curves of molecular bond dissociation with small complete active space aided with density and density-matrix functional corrections. Journal of Chemical Physics. 151: 164122. PMID 31675879 DOI: 10.1063/1.5124948 |
0.511 |
|
| 2019 |
Hapka M, Przybytek M, Pernal K. Second-Order Exchange-Dispersion Energy Based on a Multireference Description of Monomers. Journal of Chemical Theory and Computation. 15: 6712-6723. PMID 31670950 DOI: 10.1021/Acs.Jctc.9B00925 |
0.461 |
|
| 2019 |
Pastorczak E, Hapka M, Veis L, Pernal K. Capturing the Dynamic Correlation for Arbitrary Spin-Symmetry CASSCF Reference with Adiabatic Connection Approaches: Insights into the Electronic Structure of the Tetramethyleneethane Diradical. The Journal of Physical Chemistry Letters. 10: 4668-4674. PMID 31356083 DOI: 10.1021/Acs.Jpclett.9B01582 |
0.447 |
|
| 2019 |
Gritsenko OV, Pernal K. Complete active space and corrected density functional theories helping each other to describe vertical electronic π → π* excitations in prototype multiple-bonded molecules. Journal of Chemical Physics. 151: 24111. PMID 31301716 DOI: 10.1063/1.5103220 |
0.452 |
|
| 2019 |
Pastorczak E, Jensen HJA, Kowalski PH, Pernal K. Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding. Journal of Chemical Theory and Computation. PMID 31287698 DOI: 10.1021/Acs.Jctc.9B00384 |
0.47 |
|
| 2019 |
Hapka M, Przybytek M, Pernal K. Second-Order Dispersion Energy Based on Multireference Description of Monomers Journal of Chemical Theory and Computation. 15: 1016-1027. PMID 30525591 DOI: 10.1021/Acs.Jctc.8B01058 |
0.44 |
|
| 2019 |
Gritsenko OV, Pernal K. Approximating one-matrix functionals without generalized Pauli constraints Physical Review A. 100: 1-6. DOI: 10.1103/Physreva.100.012509 |
0.484 |
|
| 2019 |
Gritsenko OV, Meer Rv, Pernal K. Electron correlation energy with a combined complete active space and corrected density-functional approach in a small basis versus the reference complete basis set limit: a close agreement Chemical Physics Letters. 716: 227-230. DOI: 10.1016/J.Cplett.2018.12.028 |
0.422 |
|
| 2018 |
Pernal K. Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states. Journal of Chemical Physics. 149: 204101. PMID 30501241 DOI: 10.1063/1.5048988 |
0.494 |
|
| 2018 |
Pastorczak E, Pernal K. Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions Journal of Physical Chemistry Letters. 9: 5534-5538. PMID 30192553 DOI: 10.1021/Acs.Jpclett.8B02391 |
0.473 |
|
| 2018 |
Pastorczak E, Pernal K. Correlation Energy from the Adiabatic Connection Formalism for Complete Active Space Wave Functions. Journal of Chemical Theory and Computation. 14: 3493-3503. PMID 29787257 DOI: 10.1021/Acs.Jctc.8B00213 |
0.485 |
|
| 2018 |
Pernal K. Electron Correlation from the Adiabatic Connection for Multireference Wave Functions. Physical Review Letters. 120: 13001. PMID 29350961 DOI: 10.1103/Physrevlett.120.013001 |
0.516 |
|
| 2018 |
Gritsenko OV, Meer RV, Pernal K. Efficient evaluation of electron correlation along the bond-dissociation coordinate in the ground and excited ionic states with dynamic correlation suppression and enhancement functions of the on-top pair density Physical Review A. 98: 1-8. DOI: 10.1103/Physreva.98.062510 |
0.497 |
|
| 2018 |
Pastorczak E, Pernal K. Molecular interactions in electron-groups embedding generalized valence bond picture Theoretical Chemistry Accounts. 137: 172. DOI: 10.1007/S00214-018-2378-X |
0.368 |
|
| 2018 |
Margócsy Á, Kowalski P, Pernal K, Szabados Á. Multiple bond breaking with APSG-based correlation methods: comparison of two approaches Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2355-4 |
0.362 |
|
| 2018 |
Pernal K. Correlation energy from random phase approximations: A reduced density matrices perspective International Journal of Quantum Chemistry. 118. DOI: 10.1002/Qua.25462 |
0.592 |
|
| 2017 |
Pastorczak E, Shen J, Hapka M, Piecuch P, Pernal K. Intricacies of van der Waals interactions in systems with elongated bonds revealed by electron-groups embedding and high-level coupled-cluster approaches. Journal of Chemical Theory and Computation. PMID 28921975 DOI: 10.1021/Acs.Jctc.7B00797 |
0.372 |
|
| 2017 |
Piris M, Pernal K. Comment on "Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices" Physical Review A. 96: 46501. DOI: 10.1103/Physreva.96.046501 |
0.508 |
|
| 2016 |
Chatterjee K, Pastorczak E, Jawulski K, Pernal K. A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction. The Journal of Chemical Physics. 144: 244111. PMID 27369501 DOI: 10.1063/1.4954694 |
0.485 |
|
| 2016 |
Pernal K. Reduced density matrix embedding. General formalism and inter-domain correlation functional Physical Chemistry Chemical Physics. 18: 21111-21121. PMID 27031794 DOI: 10.1039/C6Cp00524A |
0.412 |
|
| 2016 |
Pernal K, Gidopoulos NI, Pastorczak E. Excitation Energies of Molecules from Ensemble Density Functional Theory: Multiconfiguration Approaches Advances in Quantum Chemistry. 73: 199-229. DOI: 10.1016/Bs.Aiq.2015.06.001 |
0.49 |
|
| 2016 |
Pastorczak E, Pernal K. A road to a multiconfigurational ensemble density functional theory without ghost interactions International Journal of Quantum Chemistry. 116: 880-889. DOI: 10.1002/Qua.25107 |
0.52 |
|
| 2015 |
Pernal K, Giesbertz KJH. Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT). Topics in Current Chemistry. 368: 125-183. PMID 25971917 DOI: 10.1007/128_2015_624 |
0.483 |
|
| 2015 |
Pastorczak E, Pernal K. ERPA–APSG: a computationally efficient geminal-based method for accurate description of chemical systems Physical Chemistry Chemical Physics. 17: 8622-8626. PMID 25761196 DOI: 10.1039/C4Cp05958A |
0.38 |
|
| 2015 |
Pernal K. Turning reduced density matrix theory into a practical tool for studying the Mott transition New Journal of Physics. 17: 111001. DOI: 10.1088/1367-2630/17/11/111001 |
0.397 |
|
| 2015 |
Chatterjee K, Pernal K. Excitation energies from time-dependent generalized valence bond method Theoretical Chemistry Accounts. 134: 118. DOI: 10.1007/S00214-015-1718-3 |
0.446 |
|
| 2014 |
Pernal K. Intergeminal Correction to the Antisymmetrized Product of Strongly Orthogonal Geminals Derived from the Extended Random Phase Approximation Journal of Chemical Theory and Computation. 10: 4332-4341. PMID 26588130 DOI: 10.1021/Ct500478T |
0.466 |
|
| 2014 |
Pastorczak E, Pernal K. Ensemble density variational methods with self- and ghost-interaction-corrected functionals. Journal of Chemical Physics. 140. PMID 24832322 DOI: 10.1063/1.4866998 |
0.494 |
|
| 2014 |
Pernal K, Chatterjee K, Kowalski PH. How accurate is the strongly orthogonal geminal theory in predicting excitation energies? Comparison of the extended random phase approximation and the linear response theory approaches. The Journal of Chemical Physics. 140: 014101. PMID 24410215 DOI: 10.1063/1.4855275 |
0.494 |
|
| 2014 |
Pernal K, Chatterjee K, Kowalski PH. Erratum: “How accurate is the strongly orthogonal geminal theory in predicting excitation energies? Comparison of the extended random phase approximation and the linear response theory approaches” [J. Chem. Phys. 140, 014101 (2014)] Journal of Chemical Physics. 140: 189901. DOI: 10.1063/1.4876720 |
0.369 |
|
| 2013 |
Pastorczak E, Gidopoulos NI, Pernal K. Calculation of electronic excited states of molecules using the Helmholtz free-energy minimum principle Physical Review A. 87: 62501. DOI: 10.1103/Physreva.87.062501 |
0.535 |
|
| 2013 |
Pernal K. The equivalence of the Piris Natural Orbital Functional 5 (PNOF5) and the antisymmetrized product of strongly orthogonal geminal theory Computational and Theoretical Chemistry. 1003: 127-129. DOI: 10.1016/J.Comptc.2012.08.022 |
0.502 |
|
| 2012 |
Chatterjee K, Pernal K. Excitation energies from extended random phase approximation employed with approximate one- and two-electron reduced density matrices Journal of Chemical Physics. 137: 204109. PMID 23205983 DOI: 10.1063/1.4766934 |
0.523 |
|
| 2012 |
Pernal K. Excitation energies from range-separated time-dependent density and density matrix functional theory Journal of Chemical Physics. 136: 184105-184105. PMID 22583275 DOI: 10.1063/1.4712019 |
0.581 |
|
| 2011 |
Rohr DR, Pernal K. Open-shell reduced density matrix functional theory. The Journal of Chemical Physics. 135: 074104. PMID 21861553 DOI: 10.1063/1.3624609 |
0.469 |
|
| 2010 |
Rohr DR, Toulouse J, Pernal K. Combining density-functional theory and density-matrix-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 82. DOI: 10.1103/Physreva.82.052502 |
0.503 |
|
| 2010 |
Pernal K. Long-range density-matrix-functional theory: Application to a modified homogeneous electron gas Physical Review A. 81: 52511. DOI: 10.1103/Physreva.81.052511 |
0.515 |
|
| 2010 |
Podeszwa R, Pernal K, Patkowski K, Szalewicz K. Extension of the Hartree-Fock plus dispersion method by first-order correlation effects Journal of Physical Chemistry Letters. 1: 550-555. DOI: 10.1021/Jz9002444 |
0.375 |
|
| 2009 |
Pernal K, Podeszwa R, Patkowski K, Szalewicz K. Dispersionless density functional theory. Physical Review Letters. 103: 263201. PMID 20366310 DOI: 10.1103/Physrevlett.103.263201 |
0.463 |
|
| 2009 |
Giesbertz KJ, Pernal K, Gritsenko OV, Baerends EJ. Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems. The Journal of Chemical Physics. 130: 114104. PMID 19317528 DOI: 10.1063/1.3079821 |
0.491 |
|
| 2009 |
Pernal K, Szalewicz K. Third-order dispersion energy from response functions. The Journal of Chemical Physics. 130: 034103. PMID 19173506 DOI: 10.1063/1.3058477 |
0.417 |
|
| 2009 |
Pernal K, Wesolowski TA. Orbital-free effective embedding potential: Density-matrix functional theory case International Journal of Quantum Chemistry. 109: 2520-2525. DOI: 10.1002/Qua.22016 |
0.505 |
|
| 2008 |
Rohr DR, Pernal K, Gritsenko OV, Baerends EJ. A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation. The Journal of Chemical Physics. 129: 164105. PMID 19045245 DOI: 10.1063/1.2998201 |
0.555 |
|
| 2008 |
Cancès E, Pernal K. Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations Journal of Chemical Physics. 128: 134108. PMID 18397054 DOI: 10.1063/1.2888550 |
0.42 |
|
| 2007 |
Pernal K, Giesbertz K, Gritsenko O, Baerends EJ. Adiabatic approximation of time-dependent density matrix functional response theory. The Journal of Chemical Physics. 127: 214101. PMID 18067343 DOI: 10.1063/1.2800016 |
0.521 |
|
| 2007 |
Pernal K, Cioslowski J. Frequency-dependent response properties and excitation energies from one-electron density matrix functionals. Physical Chemistry Chemical Physics : Pccp. 9: 5956-65. PMID 18004407 DOI: 10.1039/B704797E |
0.672 |
|
| 2007 |
Pernal K, Gritsenko O, Baerends EJ. Time-dependent density-matrix-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 75. DOI: 10.1103/Physreva.75.012506 |
0.415 |
|
| 2006 |
Cioslowski J, Pernal K. Wigner molecules: the strong-correlation limit of the three-electron harmonium. The Journal of Chemical Physics. 125: 64106. PMID 16942272 DOI: 10.1063/1.2222361 |
0.684 |
|
| 2006 |
Pernal K, Baerends EJ. Coupled-perturbed density-matrix functional theory equations. Application to static polarizabilities. The Journal of Chemical Physics. 124: 14102. PMID 16409019 DOI: 10.1063/1.2137325 |
0.51 |
|
| 2006 |
Cioslowski J, Pernal K. Unoccupied natural orbitals in two-electron Coulombic systems Chemical Physics Letters. 430: 188-190. DOI: 10.1016/J.Cplett.2006.08.111 |
0.534 |
|
| 2005 |
Pernal K. Effective potential for natural spin orbitals. Physical Review Letters. 94: 233002. PMID 16090468 DOI: 10.1103/Physrevlett.94.233002 |
0.462 |
|
| 2005 |
Gritsenko O, Pernal K, Baerends EJ. An improved density matrix functional by physically motivated repulsive corrections. The Journal of Chemical Physics. 122: 204102. PMID 15945708 DOI: 10.1063/1.1906203 |
0.551 |
|
| 2005 |
Cioslowski J, Pernal K. Local-density-matrix approximation: Exact asymptotic results for a high-density homogeneous electron gas Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.113103 |
0.625 |
|
| 2005 |
Pernal K, Cioslowski J. Ionization potentials from the extended Koopmans' theorem applied to density matrix functional theory Chemical Physics Letters. 412: 71-75. DOI: 10.1016/J.Cplett.2005.06.103 |
0.628 |
|
| 2004 |
Cioslowski J, Pernal K. Size versus volume extensivity of a new class of density matrix functionals. The Journal of Chemical Physics. 120: 10364-7. PMID 15268063 DOI: 10.1063/1.1738411 |
0.671 |
|
| 2004 |
Pernal K, Cioslowski J. Phase dilemma in density matrix functional theory. The Journal of Chemical Physics. 120: 5987-92. PMID 15267479 DOI: 10.1063/1.1651059 |
0.669 |
|
| 2004 |
Pernal K, Cioslowski J. Behavior of the APSG electronic wavefunction near the electron-electron coalescence point Annalen Der Physik (Leipzig). 13: 194-200. DOI: 10.1002/Andp.200310072 |
0.629 |
|
| 2003 |
Cioslowski J, Pernal K, Buchowiecki M. Approximate one-matrix functionals for the electron-electron repulsion energy from geminal theories Journal of Chemical Physics. 119: 6443-6447. DOI: 10.1063/1.1604375 |
0.689 |
|
| 2003 |
Cioslowski J, Rao N, Pernal K, Moncrieff D. Endohedral motions inside capped single-walled carbon nanotubes Journal of Chemical Physics. 118: 4456-4462. DOI: 10.1063/1.1544733 |
0.707 |
|
| 2002 |
Cioslowski J, Pernal K, Ziesche P. Systematic construction of approximate one-matrix functionals for the electron-electron repulsion energy Journal of Chemical Physics. 117: 9560-9566. DOI: 10.1063/1.1516804 |
0.66 |
|
| 2002 |
Cioslowski J, Pernal K. Variational density matrix functional theory calculations with the lowest-order Yasuda functional Journal of Chemical Physics. 117: 67-71. DOI: 10.1063/1.1481384 |
0.674 |
|
| 2002 |
Cioslowski J, Pernal K. Density matrix functional theory of weak intermolecular interactions Journal of Chemical Physics. 116: 4802-4807. DOI: 10.1063/1.1446028 |
0.684 |
|
| 2001 |
Cioslowski J, Ziesche P, Pernal K. On the exactness of simple natural spin-orbital functionals for a high-density homogeneous electron gas Physical Review B - Condensed Matter and Materials Physics. 63: 2051051-2051058. DOI: 10.1103/Physrevb.63.205105 |
0.61 |
|
| 2001 |
Bartczak WM, Kroh J, Zapalowski M, Pernal K. Computer simulation of water and concentrated ionic solutions. Potential fluctuations and electron localization Philosophical Transactions - Royal Society. Mathematical, Physical and Engineering Sciences. 359: 1593-1609. DOI: 10.1098/Rsta.2001.0867 |
0.317 |
|
| 2001 |
Cioslowski J, Ziesche P, Pernal K. Description of a high-density homogeneous electron gas with the Yasuda density matrix functional Journal of Chemical Physics. 115: 8725-8730. DOI: 10.1063/1.1412604 |
0.657 |
|
| 2001 |
Cioslowski J, Pernal K. Response properties and stability conditions in density matrix functional theory Journal of Chemical Physics. 115: 5784-5790. DOI: 10.1063/1.1383292 |
0.688 |
|
| 2001 |
Pernal K, Cioslowski J. On the validity of the extended Koopmans' theorem Journal of Chemical Physics. 114: 4359-4361. DOI: 10.1063/1.1336543 |
0.48 |
|
| 2000 |
Bartczak WM, Pernal K. Potential traps for an excess electron in liquid water. Geometry, energy distributions and lifetime Computational Biology and Chemistry. 24: 469-482. PMID 10816016 DOI: 10.1016/S0097-8485(99)00083-2 |
0.405 |
|
| 2000 |
Cioslowski J, Pernal K. The ground state of harmonium Journal of Chemical Physics. 113: 8433-8443. DOI: 10.1063/1.1318767 |
0.628 |
|
| 1999 |
Cioslowski J, Pernal K. Constraints upon natural spin orbital functionals imposed by properties of a homogeneous electron gas Journal of Chemical Physics. 111: 3396-3400. DOI: 10.1063/1.479623 |
0.585 |
|
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