Wyczyść filtry
  • 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. 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 
  • 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 
  • O. Gritsenko, K. Pernal, Approximating one-matrix functionals without generalized Pauli constraints, Phys. Rev. A 100(1), 012509, 2019
     10.1103/PhysRevA.100.012509 
  • 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
     10.1063/1.5103220 
  • 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
     10.1021/acs.jctc.9b00384 
  • 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 
  • 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
     10.1016/j.cplett.2018.12.028 
  • 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
  • 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 
  • A. Jarota, E. Pastorczak, W. Tawfik, B. Xue, R. Kania, H. Abramczyk, T. Kobayashi, Exploring the ultrafast dynamics of a diarylethene derivative using sub-10 fs laser pulses, Phys. Chem. Chem. Phys. 21(1), 192-204, 2019
     10.1039/C8CP05882B 
  • 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 
  • 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
     10.1103/PhysRevA.98.062510 
  • 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
     10.1063/1.5048988 
  • E. Pastorczak, K. Pernal, Molecular interactions in electron-groups embedding generalized valence bond picture, Theor. Chem. Acc. 137(12), 172, 2018
     10.1007/s00214-018-2378-x 
  • 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
     10.1007/s00214-018-2355-4