Wyczyść filtry
  • 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 
  • 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 
  • 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
  • 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 
  • E. Pastorczak, K. Pernal, Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions, J. Phys. Chem. Lett. 9(18), 5534-5538, 2018
     10.1021/acs.jpclett.8b02391 
  • E. Pastorczak, K. Pernal, Correlation Energy from the Adiabatic Connection Formalism for Complete Active Space Wave Functions, J. Chem. Theory Comput. 14(7), 3493-3503, 2018
     10.1021/acs.jctc.8b00213 
  • K. Pernal, Electron Correlation from the Adiabatic Connection for Multireference Wave Functions, Phys. Rev. Lett. 120(1), 013001, 2018
     10.1103/PhysRevLett.120.013001 
  • 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