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  • M. Hapka, E. Pastorczak, K. Pernal, Self-Adapting Short-Range Correlation Functional for Complete Active Space-Based Approximations, J. Phys. Chem. A 128(33), 7013-7022, 2024
     10.1021/acs.jpca.4c03299 
  • D. Drwal, K. Pernal, E. Pastorczak, Multireference Correlated Oscillator Strengths from Adiabatic Connection Approaches Based on Extended Random Phase Approximation, J. Chem. Theory Comput. 20(9), 3659-3668, 2024
     10.1021/acs.jctc.4c00103 
  • M. Matoušek, K. Pernal, F. Pavošević, L. Veis, Variational Quantum Eigensolver Boosted by Adiabatic Connection, J. Phys. Chem. A 128(3), 687-698, 2024
     10.1021/acs.jpca.3c07590 
  • 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
     10.1002/anie.202317091 
  • Y. Guo, K. Pernal, Spinless formulation of linearized adiabatic connection approximation and its comparison with the second order N-electron valence state perturbation theory, Faraday Discuss., 2024
     10.1039/D4FD00054D 
  • 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
     10.1021/acs.jctc.3c00781 
  • D. Cieśliński, A. Tucholska, M. Modrzejewski, Post-Kohn–Sham Random-Phase Approximation and Correction Terms in the Expectation-Value Coupled-Cluster Formulation, J. Chem. Theory Comput. 19(19), 6619-6631, 2023
     10.1021/acs.jctc.3c00496 
  • 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
     10.1021/acs.jpclett.3c01568 
  • 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
     10.1063/5.0155040 
  • 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
     10.1063/5.0148161 
  • M. Matoušek, M. Hapka, L. Veis, K. Pernal, Toward more accurate adiabatic connection approach for multireference wavefunctions, J. Chem. Phys. 158(5), 054105, 2023
     10.1063/5.0131448 
  • 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
     10.1021/acs.jpclett.2c03298 
  • A. Jarota, D. Drwal, J. Pięta, E. Pastorczak, Wide-range IR spectra of diarylethene derivatives and their simulation using the density functional theory, Sci. Rep. 12(1), 16834, 2022
     10.1038/s41598-022-20264-x 
  • 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
     10.1021/jacs.2c02700 
  • A. Krzemińska-Kowalska, J.-E. Sánchez-Aparicio, J.-D. Maréchal, A. Paneth, P. Paneth, Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes, Int. J. Mol. Sci. 23(14), 7705, 2022
     10.3390/ijms23147705 
  • 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
     10.1063/5.0082155 
  • 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
     10.1021/acs.jpclett.2c00993 
  • 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
     10.1021/acs.jctc.2c00221 
  • A. Krzemińska-Kowalska, N. Kwiatos, F. A. Soares, A. Steinbüchel, Theoretical Studies of Cyanophycin Dipeptides as Inhibitors of Tyrosinases, Int. J. Mol. Sci. 23(6), 3335, 2022
     10.3390/ijms23063335 
  • 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
     10.1021/acs.jpca.2c00004