Wyczyść filtry
  • 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 
  • 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, 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 
  • 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
     10.1039/D0FD90023K 
  • 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
     10.1039/D0FD90026E 
  • 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
     10.1021/acs.jpca.0c04707 
  • 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 
  • 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
     10.1063/1.5124948 
  • 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