Wyczyść filtry
  • 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 
  • 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 
  • 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 
  • 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, str. 37-72, 2023
     10.1016/bs.aiq.2023.04.002 
  • 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 
  • P. Beran, M. Matoušek, M. Hapka, K. Pernal, L. Veis, Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection, str. 7575-7585, Listopad 2021
     10.1021/acs.jctc.1c00896 
  • M. Hapka, M. Przybytek, K. Pernal, Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers, str. 5538-5555, Sierpień 2021
     10.1021/acs.jctc.1c00344 
  • K. Pernal, M. Hapka, Range‐separated multiconfigurational density functional theory methods, str. e1566, Sierpień 2021
     10.1002/wcms.1566 
  • K. Pernal, M. Hapka, In pursuit of universality, str. 520-521, Maj 2021
     10.1038/s41570-021-00297-y 
  • K. Madajczyk, P. S. Żuchowski, F. Brzȩk, Ł. Rajchel, D. Kȩdziera, M. Modrzejewski, M. Hapka, Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers, J. Chem. Phys. 154(13), 134106, 2021
     10.1063/5.0043793 
  • M. Hapka, A. Krzemińska, K. Pernal, How Much Dispersion Energy Is Included in the Multiconfigurational Interaction Energy?, str. 6280-6293, Wrzesień 2020
     10.1021/acs.jctc.0c00681 
  • 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
     10.1021/acs.jpclett.0c01616 
  • 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
     10.1021/acs.jctc.0c00324 
  • 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
     10.1063/5.0009253 
  • M. Hapka, M. Modrzejewski, G. Chalasinski, M. M. Szczesniak, Assessment of SAPT(DFT) with meta-GGA functionals, J. Mol. Model. 26(5), 102, 2020
     10.1007/s00894-020-4340-9 
  • 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
     10.1063/1.5138980 
  • M. Hapka, M. Jaszuński, The effect of weak intermolecular interactions on the nuclear magnetic resonance shielding constant in N<sub>2</sub>, str. 245-248, Grudzień 2019
     10.1002/mrc.4943 
  • 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
     10.1021/acs.jctc.9b00925 
  • 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
     10.1021/acs.jpclett.9b01582 
  • P. A. Guńka, M. Hapka, M. Hanfland, G. Chalasinski, J. Zachara, Toward Heterolytic Bond Dissociation of Dihydrogen: The Study of Hydrogen in Arsenolite under High Pressure, J. Phys. Chem. C 123(27), 16868-16872, 2019
     10.1021/acs.jpcc.9b04331 
  • K. Jarzembska, M. Hapka, R. Kamiński, W. Bury, S. Kutniewska, D. Szarejko, M. M. Szczesniak, On the Nature of Luminescence Thermochromism of Multinuclear Copper(I) Benzoate Complexes in the Crystalline State, Crystals 9(1), 36, 2019
     10.3390/cryst9010036 
  • 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
     10.1021/acs.jctc.8b01058 
  • P. A. Guńka, M. Hapka, M. Hanfland, M. Dranka, G. Chalasinski, J. Zachara, How and Why Does Helium Permeate Nonporous Arsenolite Under High Pressure?, Chemphyschem 19(7), 857-864, 2018
     10.1002/cphc.201701156 
  • E. Pastorczak, J. Shen, M. Hapka, P. Piecuch, K. Pernal, Intricacies of van der Waals Interactions in Systems with Elongated Bonds Revealed by Electron-Groups Embedding and High-Level Coupled-Cluster Approaches, J. Chem. Theory Comput. 13(11), 5404-5419, 2017
     10.1021/acs.jctc.7b00797 
  • M. Hapka, Ł. Rajchel, M. Modrzejewski, R. Schäffer, G. Chalasinski, M. M. Szczesniak, The nature of three-body interactions in DFT: Exchange and polarization effects, J. Chem. Phys. 147(8), 084106, 2017
     10.1063/1.4986291 
  • J. Kłos, M. Hapka, G. Chalasinski, P. Halvick, T. Stoecklin, Theoretical study of the buffer-gas cooling and trapping of CrH(X<sup>6</sup>Σ<sup>+</sup>) by<sup>3</sup>He atoms, J. Chem. Phys. 145(21), 214305, 2016
     10.1063/1.4968529 
  • K. Jachymski, M. Hapka, J. Jankunas, A. Osterwalder, Experimental and Theoretical Studies of Low‐Energy Penning Ionization of NH <sub>3</sub> , CH <sub>3</sub> F, and CHF <sub>3</sub>, Chemphyschem 17(22), 3776-3782, 2016
     10.1002/cphc.201600608 
  • S. Yourdkhani, M. Chojecki, M. Hapka, T. Korona, Interaction of Boron–Nitrogen Doped Benzene Isomers with Water, J. Phys. Chem. A 120(31), 6287-6302, 2016
     10.1021/acs.jpca.6b05248 
  • M. Modrzejewski, M. Hapka, G. Chalasinski, M. M. Szczesniak, Employing Range Separation on the meta-GGA Rung: New Functional Suitable for Both Covalent and Noncovalent Interactions, str. 3662-3673, Lipiec 2016
     10.1021/acs.jctc.6b00406 
  • J. Jankunas, K. Jachymski, M. Hapka, A. Osterwalder, Communication: Importance of rotationally inelastic processes in low-energy Penning ionization of CHF<sub>3</sub>, J. Chem. Phys. 144(22), 221102, 2016
     10.1063/1.4953908 
  • J. Jankunas, K. Jachymski, M. Hapka, A. Osterwalder, Observation of orbiting resonances in He(<sup>3</sup>S<sub>1</sub>) + NH<sub>3</sub>Penning ionization, J. Chem. Phys. 142(16), 164305, 2015
     10.1063/1.4919369 
  • M. Hapka, M. Dranka, K. Orłowska, G. Chalasinski, M. M. Szczesniak, J. Zachara, Noncovalent interactions determine the conformation of aurophilic complexes with 2-mercapto-4-methyl-5-thiazoleacetic acid ligands, str. 13641-13650, 2015
     10.1039/c5dt01627d 
  • M. Hapka, Ł. Rajchel, M. Modrzejewski, G. Chalasinski, M. M. Szczesniak, Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory, J. Chem. Phys. 141(13), 134120, 2014
     10.1063/1.4896608 
  • J. Jankunas, B. Bertsche, K. Jachymski, M. Hapka, A. Osterwalder, Dynamics of gas phase Ne<sup>*</sup> + NH<sub>3</sub> and Ne<sup>*</sup> + ND<sub>3</sub> Penning ionisation at low temperatures, J. Chem. Phys. 140(24), 244302, 2014
     10.1063/1.4883517 
  • J. V. Koppen, M. Hapka, M. Modrzejewski, M. M. Szczesniak, G. Chalasinski, Density functional theory approach to gold-ligand interactions: Separating true effects from artifacts, J. Chem. Phys. 140(24), 244313, 2014
     10.1063/1.4885137 
  • M. Hapka, J. Kłos, T. Korona, G. Chalasinski, Theoretical Studies of Potential Energy Surface and Bound States of the Strongly Bound He(<sup>1</sup>S)–BeO (<sup>1</sup>Σ<sup>+</sup>) Complex, J. Phys. Chem. A 117(30), 6657-6663, 2013
     10.1021/jp404467b 
  • M. Hapka, G. Chalasinski, J. Kłos, P. S. Żuchowski, First-principle interaction potentials for metastable He(<sup>3</sup>S) and Ne(<sup>3</sup>P) with closed-shell molecules: Application to Penning-ionizing systems, J. Chem. Phys. 139(1), 014307, 2013
     10.1063/1.4812182 
  • M. Hapka, P. S. Żuchowski, M. M. Szczesniak, G. Chalasinski, Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes, J. Chem. Phys. 137(16), 164104, 2012
     10.1063/1.4758455 
  • J. V. Koppen, M. Hapka, M. M. Szczesniak, G. Chalasinski, Optical absorption spectra of gold clusters Au<sub>n</sub>(n = 4, 6, 8,12, 20) from long-range corrected functionals with optimal tuning, J. Chem. Phys. 137(11), 114302, 2012
     10.1063/1.4752433 
  • E. R. Sayfutyarova, A. A. Buchachenko, M. Hapka, M. M. Szczesniak, G. Chalasinski, Interactions of ThO(X) with He, Ne and Ar from the ab initio coupled cluster and symmetry adapted perturbation theory calculations, Chem. Phys. 399, 50-58, 2012
     10.1016/j.chemphys.2011.05.007 
  • Ł. Rajchel, P. S. Żuchowski, M. Hapka, M. Modrzejewski, M. M. Szczesniak, G. Chalasinski, A density functional theory approach to noncovalent interactions via interacting monomer densities, Phys. Chem. Chem. Phys. 12(44), 14686, 2010
     10.1039/c0cp00626b 
  • A. Kiersztan, A. Baranska, M. Hapka, M. Lebiedzinska, K. Winiarska, M. Dudziak, J. Bryla, Differential action of methylselenocysteine in control and alloxan-diabetic rabbits, str. 161-171, Styczeń 2009
     10.1016/j.cbi.2008.10.022