Publications and conferences

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

E. Pastorczak, K. Pernal, Molecular interactions in electron-groups embedding generalized valence bond picture, Theor. Chem. Acc. 137(12), 172, 2018

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

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

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

P. A. Guńka, M. Hapka, M. Hanfland, M. Dranka, G. Chalasinski, J. Zachara, How and Why Does Helium Permeate Nonporous Arsenolite Under High Pressure?, Chemphyschem 19(7), 857-864, 2018

K. Pernal, Electron Correlation from the Adiabatic Connection for Multireference Wave Functions, Phys. Rev. Lett. 120(1), 013001, 2018

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

M. Piris, K. Pernal, Comment on “Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices”, Phys. Rev. A 96(4), 046501, 2017

M. Hapka, Ł. Rajchel, M. Modrzejewski, R. Schäffer, G. Chalasinski, M. M. Szczesniak, The nature of three-body interactions in DFT: Exchange and polarization effects, J. Chem. Phys. 147(8), 084106, 2017

K. Pernal, Correlation energy from random phase approximations: A reduced density matrices perspective, Int. J. Quantum Chem. 118(1), e25462, 2017

E. Pastorczak, C. Corminboeuf, Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions, J. Chem. Phys. 146(12), 120901, 2017

J. Kłos, M. Hapka, G. Chalasinski, P. Halvick, T. Stoecklin, Theoretical study of the buffer-gas cooling and trapping of CrH(X⁶Σ⁺) by³He atoms, J. Chem. Phys. 145(21), 214305, 2016

K. Jachymski, M. Hapka, J. Jankunas, A. Osterwalder, Experimental and Theoretical Studies of Low‐Energy Penning Ionization of NH ₃ , CH ₃ F, and CHF ₃, Chemphyschem 17(22), 3776-3782, 2016

S. Yourdkhani, M. Chojecki, M. Hapka, T. Korona, Interaction of Boron–Nitrogen Doped Benzene Isomers with Water, J. Phys. Chem. A 120(31), 6287-6302, 2016

M. Modrzejewski, M. Hapka, G. Chalasinski, M. M. Szczesniak, Employing Range Separation on the meta-GGA Rung: New Functional Suitable for Both Covalent and Noncovalent Interactions, pp. 3662-3673, July 2016

J. Jankunas, K. Jachymski, M. Hapka, A. Osterwalder, Communication: Importance of rotationally inelastic processes in low-energy Penning ionization of CHF₃, J. Chem. Phys. 144(22), 221102, 2016

K. Chatterjee, E. Pastorczak, K. Jawulski, K. Pernal, A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction, J. Chem. Phys. 144(24), 244111, 2016

E. Pastorczak, K. Pernal, A road to a multiconfigurational ensemble density functional theory without ghost interactions, Int. J. Quantum Chem. 116(11), 880-889, 2016

K. Pernal, N. I. Gidopoulos, E. Pastorczak, Excitation Energies of Molecules from Ensemble Density Functional Theory, Advances in Quantum Chemistry, Elsevier, pp. 199-229, 2016