Wyczyść filtry
  • 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 
  • 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
     10.1103/PhysRevA.104.022804 
  • 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 
  • 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
     10.1063/5.0046852 
  • 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
     10.1021/acs.jpca.0c11347 
  • 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
     10.1103/PhysRevA.102.052829 
  • 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
     10.1021/acs.jpca.0c04707 
  • 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 
  • A. Jarota, E. Pastorczak, H. Abramczyk, A deeper look into the photocycloreversion of a yellow diarylethene photoswitch: why is it so fast?, Phys. Chem. Chem. Phys. 22(10), 5408-5412, 2020
     10.1039/C9CP05452A 
  • 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 
  • 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
     10.1039/d0fd00050g 
  • 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
     10.1039/D0FD90025G 
  • 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
     10.1039/D0FD90024A