Clear filters
  • 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., vol. 22, no. 10, pp. 5408-5412, March 2020

  • M. Hapka, E. Pastorczak, A. Krzemińska, K. Pernal, Long-range-corrected multiconfiguration density functional with the on-top pair density, The Journal of Chemical Physics, vol. 152, no. 9, pp. 094102, March 2020

  • O. Gritsenko, Quantum collapse as reduction from a continuum of conditional amplitudes in an entangled state to a single actualized amplitude in the collapsed state, Phys. Rev. A, vol. 101, pp. 012106, January 2020

  • M. Hapka, M. Przybytek, K. Pernal, Second-Order Exchange-Dispersion Energy Based on a Multireference Description of Monomers, J. Chem. Theory Comput., vol. 15, no. 12, pp. 6712-6723, October 2019

  • 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, The Journal of Chemical Physics, vol. 151, no. 16, pp. 164122, October 2019

  • R. van Meer, O. Gritsenko, Correlation-coupling entropy as a measure of strong electron correlation and fragment-conditional density spin polarization as a measure of electron entanglement, Phys. Rev. A, vol. 100, pp. 032335, September 2019

  • 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, The Journal of Physical Chemistry Letters, vol. 10, no. 16, pp. 4668-4674, August 2019

  • 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., vol. 8, no. 15, pp. 4430-4439, August 2019

  • O. Gritsenko, K. Pernal, Approximating one-matrix functionals without generalized Pauli constraints, Phys. Rev. A, vol. 100, pp. 012509, July 2019

  • 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, The Journal of Chemical Physics, vol. 151, no. 2, pp. 024111, July 2019

Elements per page 10