Publications and conferences

M. Matoušek, K. Pernal, F. Pavošević, L. Veis, Variational Quantum Eigensolver Boosted by Adiabatic Connection, J. Phys. Chem. A 128(3), 687-698, 2024

R. Zuzak, M. Kumar, O. Stoica, D. Soler‐Polo, J. Brabec, K. Pernal, L. Veis, R. Blieck, A. M. Echavarren, P. Jelínek, S. Godlewski, On‐Surface Synthesis and Determination of the Open‐Shell Singlet Ground State of Tridecacene, Angew. Chem. Int. Ed., 2024

D. Drwal, M. Matoušek, P. Golub, A. Tucholska, M. Hapka, J. Brabec, L. Veis, K. Pernal, Role of Spin Polarization and Dynamic Correlation in Singlet–Triplet Gap Inversion of Heptazine Derivatives, J. Chem. Theory Comput., 2023

M. Hapka, A. Krzemińska-Kowalska, M. Modrzejewski, M. Przybytek, K. Pernal, Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions, J. Phys. Chem. Lett., 6895-6903, 2023

K. Pernal, Ł. Kołodziejczyk, R. J. J. Riobóo, J. Prywer, Experimental–computational approach to investigate elastic properties of struvite, J. Chem. Phys. 158(24), 244501, 2023

E. Posenitskiy, V. G. Chilkuri, A. Ammar, M. Hapka, K. Pernal, R. Shinde, E. J. L. Borda, C. Filippi, K. Nakano, O. Kohulák, S. Sorella, P. de O. Castro, W. Jalby, P. L. Ríos, A. Alavi, A. Scemama, TREXIO: A file format and library for quantum chemistry, J. Chem. Phys. 158(17), 174801, 2023

M. Matoušek, M. Hapka, L. Veis, K. Pernal, Toward more accurate adiabatic connection approach for multireference wavefunctions, J. Chem. Phys. 158(5), 054105, 2023

P. Beran, K. Pernal, F. Pavošević, L. Veis, Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding, J. Phys. Chem. Lett. 14(3), 716-722, 2023

O. Gritsenko, M. R. Jangrouei, K. Pernal, Generalized exciton with a noninteger particle and hole charge as an excitation order, Polish Quantum Chemistry from Kołos to Now, Elsevier, ISBN:978-04-431859-4-6, pp. 191-207, 2023

T. Korona, M. Hapka, K. Pernal, K. Patkowski, How to make symmetry-adapted perturbation theory more accurate?, Polish Quantum Chemistry from Kołos to Now, Elsevier, ISBN:978-04-431859-4-6, pp. 37-72, 2023

K. Biswas, M. Urbani, A. Sánchez-Grande, D. Soler-Polo, K. Lauwaet, A. Matěj, P. Mutombo, L. Veis, J. Brabec, K. Pernal, J. M. Gallego, R. Miranda, D. Écija, P. Jelínek, T. Torres, J. I. Urgel, Interplay between π-Conjugation and Exchange Magnetism in One-Dimensional Porphyrinoid Polymers, J. Am. Chem. Soc. 144(28), 12725-12731, 2022

M. Hapka, K. Pernal, H. J. A. Jensen, An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models, J. Chem. Phys. 156(17), 174102, 2022

D. Drwal, P. Beran, M. Hapka, M. Modrzejewski, A. Sokół, L. Veis, K. Pernal, Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet–Triplet Gaps of Biradicals, J. Phys. Chem. Lett. 13(20), 4570-4578, 2022

M. R. Jangrouei, A. Krzemińska-Kowalska, M. Hapka, E. Pastorczak, K. Pernal, Dispersion Interactions in Exciton-Localized States. Theory and Applications to π–π* and n−π* Excited States, J. Chem. Theory Comput. 18(6), 3497-3511, 2022

P. Kowalski, A. Krzemińska-Kowalska, K. Pernal, E. Pastorczak, Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis, J. Phys. Chem. A 126(7), 1312-1319, 2022

A. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. V. Arbuznikov, P. W. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cancès, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. D. Proft, J. F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. I. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A. Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. M. Köster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, P.-F. Loos, N. T. Maitra, F. Neese, J. P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. R. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. B. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. Wesołowski, X. Xu, W. Yang, DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science, Phys. Chem. Chem. Phys. 24(47), 28700-28781, 2022

P. Beran, M. Matoušek, M. Hapka, K. Pernal, L. Veis, Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection, pp. 7575-7585, November 2021

M. Hapka, M. Przybytek, K. Pernal, Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers, pp. 5538-5555, August 2021

K. Pernal, M. Hapka, Range‐separated multiconfigurational density functional theory methods, pp. e1566, August 2021

M. R. Jangrouei, K. Pernal, O. Gritsenko, On-top description of the effect of excitation on electron correlation with quasiparticles, Phys. Rev. A 104(2), 022804, 2021

K. Pernal, M. Hapka, In pursuit of universality, pp. 520-521, May 2021

D. Drwal, E. Pastorczak, K. Pernal, Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum, J. Chem. Phys. 154(16), 164102, 2021

W. Jedwabny, E. Dyguda-Kazimierowicz, K. Pernal, K. Szalewicz, K. Patkowski, Extension of an Atom–Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts, J. Phys. Chem. A 125(8), 1787-1799, 2021

M. R. Jangrouei, K. Pernal, O. Gritsenko, Universal on-top description of electron correlation in the ground and excited many-electron states with correlon quasiparticles, Phys. Rev. A 102(5), 052829, 2020

D. Sidorczuk, M. Kozanecki, B. Civalleri, K. Pernal, J. Prywer, Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range, J. Phys. Chem. A 124(42), 8668-8678, 2020

M. Hapka, A. Krzemińska, K. Pernal, How Much Dispersion Energy Is Included in the Multiconfigurational Interaction Energy?, pp. 6280-6293, September 2020

M. Hapka, K. Pernal, O. Gritsenko, 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, J. Phys. Chem. Lett. 11(15), 5883-5889, 2020

E. Maradzike, M. Hapka, K. Pernal, A. E. DePrince, Reduced Density Matrix-Driven Complete Active Apace Self-Consistent Field Corrected for Dynamic Correlation from the Adiabatic Connection, J. Theor. Comput. Chem. 16(7), 4351-4360, 2020

M. Hapka, K. Pernal, O. Gritsenko, Molecular multibond dissociation with small complete active space augmented by correlation density functionals, J. Chem. Phys. 152(20), 204118, 2020

M. Hapka, E. Pastorczak, A. Krzemińska-Kowalska, K. Pernal, Long-range-corrected multiconfiguration density functional with the on-top pair density, J. Chem. Phys. 152(9), 094102, 2020

K. Pernal, O. Gritsenko, Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states, Faraday Discuss. 224, 333-347, 2020

E. Fromager, N. I. Gidopoulos, P. Gori-Giorgi, T. Helgaker, P.-F. Loos, T. Malcomson, K. Pernal, A. Savin, D. G. Truhlar, M. Wibowo, W. Yang, Strong correlation in density functional theory: general discussion, Faraday Discuss. 224, 373-381, 2020

J. G. Brandenburg, K. Burke, B. Civalleri, D. J. Cole, G. Csányi, G. David, N. I. Gidopoulos, D. Gowland, T. Helgaker, M. F. Herbst, B. Hourahine, T. J. P. Irons, C. R. Jacob, P.-F. Loos, N. Mehta, M. R. Mulay, J. Neugebauer, K. Pernal, A. Pribram-Jones, P. Romaniello, M. R. Ryder, A. Savin, D. Sirbu, C.-K. Skylaris, D. G. Truhlar, J. Wetherell, W. Yang, Challenges for large scale simulation: general discussion, Faraday Discuss. 224, 309-332, 2020

J. G. Brandenburg, K. Burke, A. Cancio, J. Erhard, E. Fromager, A. Ghosal, N. I. Gidopoulos, P. Gori-Giorgi, T. Helgaker, B. Hourahine, C. R. Jacob, D. Kooi, N. T. Maitra, M. R. Mulay, K. Pernal, A. Pribram-Jones, L. Reining, P. Romaniello, M. R. Ryder, A. Savin, C.-K. Skylaris, A. M. Teale, D. J. Tozer, D. G. Truhlar, W. Yang, New density-functional approximations and beyond: general discussion, Faraday Discuss. 224, 166-200, 2020

J. G. Brandenburg, K. Burke, E. Fromager, M. Gatti, S. Giarrusso, N. I. Gidopoulos, P. Gori-Giorgi, D. Gowland, T. Helgaker, M. J. P. Hodgson, L. Lacombe, G. Levi, P.-F. Loos, N. T. Maitra, E. M. Morais, N. Mehta, F. Monti, M. R. Mulay, K. Pernal, L. Reining, P. Romaniello, M. R. Ryder, A. Savin, D. Sirbu, A. M. Teale, A. J. W. Thom, D. G. Truhlar, J. Wetherell, W. Yang, New approaches to study excited states in density functional theory: general discussion, Faraday Discuss. 224, 483-508, 2020

D. Sidorczuk, M. Kozanecki, B. Civalleri, K. Pernal, J. Prywer, Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range, J. Phys. Chem. A 124, 8668–8678, 2020

M. Hapka, M. Przybytek, K. Pernal, Second-Order Exchange-Dispersion Energy Based on a Multireference Description of Monomers, J. Chem. Theory Comput. 15(12), 6712-6723, 2019

K. Pernal, O. Gritsenko, R. van Meer, Reproducing benchmark potential energy curves of molecular bond dissociation with small complete active space aided with density and density-matrix functional corrections, J. Chem. Phys. 151(16), 164122, 2019

E. Pastorczak, M. Hapka, L. Veis, K. Pernal, Capturing the Dynamic Correlation for Arbitrary Spin-Symmetry CASSCF Reference with Adiabatic Connection Approaches: Insights into the Electronic Structure of the Tetramethyleneethane Diradical, J. Phys. Chem. Lett. 10(16), 4668-4674, 2019

O. Gritsenko, K. Pernal, Approximating one-matrix functionals without generalized Pauli constraints, Phys. Rev. A 100(1), 012509, 2019

O. Gritsenko, K. Pernal, Complete active space and corrected density functional theories helping each other to describe vertical electronic π → π* excitations in prototype multiple-bonded molecules, J. Chem. Phys. 151(2), 024111, 2019

E. Pastorczak, H. J. A. Jensen, P. Kowalski, K. Pernal, Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding, J. Chem. Theory Comput. 15(8), 4430-4439, 2019

O. Gritsenko, R. van Meer, K. Pernal, 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, Chem. Phys. Lett. 716, 227-230, 2019

O. Gritsenko, R. van Meer, K. Pernal, 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, Chem. Phys. Lett. 716, 227–230, 2019

M. Hapka, M. Przybytek, K. Pernal, Second-Order Dispersion Energy Based on Multireference Description of Monomers, J. Chem. Theory Comput. 15(2), 1016-1027, 2018

O. Gritsenko, R. van Meer, K. Pernal, 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, Phys. Rev. A 98(6), 062510, 2018

K. Pernal, Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states, J. Chem. Phys. 149(20), 204101, 2018

E. Pastorczak, K. Pernal, Molecular interactions in electron-groups embedding generalized valence bond picture, Theor. Chem. Acc. 137(12), 172, 2018

Á. Margócsy, P. Kowalski, K. Pernal, Á. Szabados, Multiple bond breaking with APSG-based correlation methods: comparison of two approaches, Theor. Chem. Acc. 137(11), 159, 2018

E. Pastorczak, K. Pernal, Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions, J. Phys. Chem. Lett. 9(18), 5534-5538, 2018