Michał Hapka
Ph.D.
E-mail Phone+48 22 5526382 Room506 AddressL. Pasteura 1 St.02-093 Warsaw
Poland
GammCor program developed by the Quantum Chemistry Group, Institute of Physics, Lodz University of Technology
Education:
- 2015 Ph.D. in Quantum Chemistry, University of Warsaw, Poland
- 2011 - 2015 - Joint UW and WUT International Ph.D. Programme
- 2011 - M.Sc. in Biotechnology (with honours), Faculty of Biology, University of Warsaw, Poland
- 2010 - M.Sc. in Quantum Chemistry (with honours), Faculty of Chemistry, University of Warsaw, Poland
- 2008 - B.Sc in Biotechnology (with honours), Faculty of Biology, University of Warsaw, Poland
- 2005-2011 - Inter-faculty Individual Studies in Mathematics and Natural Science (Chemistry + Biotechnology), University of Warsaw, Poland
Research interest:
- Interactions in open-shell systems
- Multireference methods
- Symmetry-adapted perturbation theory
List of scientific publications:
- D. Drwal, M. Matoušek, P. Golub, A. Tucholska, M. Hapka, J. Brabec, L. Veis, K. Pernal
The role of spin polarization and dynamic correlation in singlet-triplet gap inversion of heptazine derivative
arXiV link
JCTC (2023) doi: 10.1021/acs.jctc.3c00781
- M. Hapka, A. Krzemińska, M. Modrzejewski, M. Przybytek, K. Pernal
Efficient calculation of dispersion energy for multireference systems with Cholesky decomposition. Application to excited-state interactions
J. Phys. Chem. Lett. 14 6895-6903 (2023)
- E. Posenitskiy, V. G. Chilkuri, A. Ammar, M. Hapka, K. Pernal, R. Shinde, E. J. Landinez Borda, C. Filippi, K. Nakano, O. Kohulák, S. Sorella, P. de Oliveira Castro, W. Jalby, P. López Ríos, A. Alavi, A. Scemama
TREXIO: A File Format and Library for Quantum Chemistry
J. Chem. Phys. 158, 174801 (2023)
- T. Korona, M. Hapka, K. Pernal, K. Patkowski
How to make symmetry-adapted perturbation theory more accurate?
Adv. Quantum Chem., 87, 37-72 (2023)
- M. Matoušek, M. Hapka, L. Veis, K. Pernal
Toward more accurate adiabatic connection approach for multireference wave functions
J. Chem. Phys. 158, 054105 (2023)
- M. R. Jangrouei, A. Krzemińska, M. Hapka, E. Pastorczak, K. Pernal
Dispersion interactions in exciton-localised states. Theory and applications to π − π* and n − π* excited states
J. Chem. Theory Comput. 18, 6, 3497–3511 (2022)
- M. Hapka, K. Pernal, H. J. Aa. Jensen
An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models
J. Chem. Phys. 156, 174102 (2022) - D. Drwal, P. Beran, M. Hapka, M. Modrzejewski, A .Sokół, L. Veis, K. Pernal
Efficient adiabatic connection approach for strongly correlated systems. Application to singlet-triplet gaps of biradicals
J. Phys. Chem. Lett. 13, 20, 4570–4578 (2022)
- P. Beran, M. Matoušek, M. Hapka, K. Pernal, L. Veis
Density matrix renormalization group with dynamical correlation via adiabatic connection
J. Chem. Theory Comput. 17 (12) 7575-7585 (2021)
- K. Pernal, M. Hapka
Range-separated multiconfigurational density functional theory methods
WIREs Comput Mol Sci. e1566 (2021)
- M. Hapka, M. Przybytek, K. Pernal
Symmetry-adapted perturbation theory based on multiconfigurational wave function description of monomers
J. Chem. Theory Comput. 17 (9) 5538-5555 (2021)
- K. Pernal, M. Hapka
Density Functional Theory: In pursuit of universality
Nat Rev Chem (2021)
- K. Madajczyk, P. Żuchowski, F. Brzęk, Ł. Rajchel, D. Kędziera, M. Modrzejewski, M. Hapka
Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers
J. Chem. Phys. 154, 134106 (2021)
- M. Hapka, A. Krzemińska, K. Pernal
How much dispersion energy is included in the multiconfigurational interaction energy?
J. Chem. Theory Comput. 16 (10) 6280-6293 (2020)
- M. Hapka, O. Gritsenko, K. Pernal
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., 10.1021/acs.jpclett.0c01616 (2020)
- E. Maradzike, M. Hapka, K. Pernal, A. Eugene DePrince
Reduced density matrix driven CASSCF corrected for dynamic correlation from the adiabatic connection
J. Chem. Theory Comput. 16 (7) 4351-4360 (2020) - M. Hapka, K. Pernal, O. Gritsenko
Molecular multibond dissociation with small complete active space augmented by correlation density functionals
J. Chem. Phys. 152, 204118 (2020) - M. Hapka, M. Modrzejewski, G. Chałasiński, M. M. Szczęśniak
Assessment of SAPT(DFT) with meta-GGA functionals
J. Mol. Model. 26, 102 (2020) - M. Hapka, E. Pastorczak, A. Krzemińska, K. Pernal
Long-range-corrected multiconfiguration density functional with the on-top pair density
J. Chem. Phys. 152, 094102 (2020) - M. Hapka, M. Przybytek, K. Pernal
Second-order exchange-dispersion energy based on multireference description of monomers
J. Chem. Theory Comput. 15 (12) 6712-6723 (2019) -
M. Hapka, M. Jaszuński
The effect of weak intermolecular interactions on the NMR shielding constant in N2
Magn Reson Chem, 58 (3) 245-248 (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
J. Phys. Chem. Lett. 10 (16) 4668-4674 (2019) -
P. A. Guńka, M. Hapka, M. Hanfland, G. Chałasiński, J. Zachara
Towards Heterolytic Bond Dissociation of Dihydrogen: the Study of Hydrogen in Arsenolite under High Pressure
J. Phys, Chem. C 123 (27) 16868-16872 (2019) -
K. N. Jarzembska, M. Hapka, R. Kamiński, W. Bury, S. E. Kutniewska, D. Szarejko, M. M. Szczęśniak
On the Nature of Luminescence Thermochromism of Multinuclear Copper(I) Benzoate Complexes in the Crystalline State
Crystals, 9(1), 36 (2019) - M. Hapka, M. Przybytek, K. Pernal
Second-order dispersion energy based on multireference description of monomers
J. Chem. Theory Comput.15 (2) 1016-1027 (2019) - P. A. Guńka, M. Hapka, M. Hanfland, M. Dranka, G. Chałasiński, J. Zachara
How and Why Helium Permeates Non-porous Arsenolite Under High Pressure?
ChemPhysChem 19 (7) 857-864 (2018) - M. Hapka, P. S. Żuchowski
Interactions of Atoms and Molecules in Cold Chemistry
in: Cold Chemistry: Molecular Scattering and Reactivity Near Absolute Zero.
Ed. O. Dulieu and A. Osterwalder, ISBN: 978-1-78262-597-1 - 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. Hapka, Ł. Rajchel, M. Modrzejewski, R. Schäffer, G. Chałasiński, M. M. Szczęśniak
The nature of three-body interactions in DFT: exchange and polarization effects
J. Chem. Phys. 147, 084106 (2017) - J. Kłos, M. Hapka, G. Chałasiński, Ph. Halvick, and T. Stoecklin
Theoretical study of the buffer-gas cooling and trapping of CrH(X6Σ+) by 3He atoms
J. Chem. Phys. 145, 214305 (2016) - K. Jachymski, M. Hapka, J. Jankunas, A. Osterwalder
Experimental and theoretical studies of low energy Penning ionization of NH3, CH3F, and CHF3
ChemPhysChem 17, 2776 (2016) - M. Modrzejewski, M. Hapka, G. Chałasiński, M. M. Szczęśniak
Employing range separation on the meta-GGA rung: New functional suitable for both covalent and noncovalent interactions
J. Chem. Theory Comput., 12 (8), 3662-3673 (2016) - S. Yourdkhani, M. Chojecki, M. Hapka, T. Korona
On the Interaction of Boron-Nitrogen Doped Benzene Isomers with Water
J. Phys. Chem. A, 120 (31), 6287-6302 (2016) - J. Jankunas, K. Jachymski, M. Hapka, A. Osterwalder
Importance of rotationally inelastic processes in low-energy Penning ionization of CHF3
J. Chem. Phys. 144, 221102 (2016) - M. Hapka, M. Dranka, K. Orłowska, M. M. Szczęśniak, G. Chałasiński, J. Zachara
Noncovalent interactions determine the conformation of aurophilic complexes with 2-Mercapto-4-methyl-5-thiazoleacetic acid ligands
Dalton Trans. 44, 13641 (2015) - J. Jankunas, K. Jachymski, M. Hapka, A. Osterwalder
Observation of Orbiting Resonances in He(3S1)+NH3 Penning Ionization
J. Chem. Phys. 142, 164305 (2015) - M. Hapka, Ł. Rajchel, M. Modrzejewski, G. Chałasiński, M. M. Szczęśniak
Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
J. Chem. Phys. 141, 134120 (2014) - J. V. Koppen, M. Hapka, M. Modrzejewski, M. M. Szczęśniak, G. Chałasiński
DFT for gold-ligand interactions: Separating true effects from artifacts
J. Chem. Phys. 140, 244313 (2014) - J. Jankunas, B. Bertsche, K. Jachymski, M. Hapka, A. Osterwalder
Dynamics of gas phase Ne* + NH3 and Ne* + ND3 Penning ionisation at low temperatures
J. Chem. Phys. 140, 244302 (2014) - M. Hapka, J. Kłos, T. Korona, G. Chałasiński
Theoretical Studies of Potential Energy Surface and Bound States of the Strongly Bound He(1S)–BeO (1Σ+) Complex
J. Phys. Chem. A 177, 6657 (2013) - M. Hapka, G. Chałasiński, J. Kłos, P. S. Żuchowski
First-principle interaction potentials for metastable He(3S) and Ne(3P) with closed-shell molecules: Application to Penning-ionizing systems
J. Chem. Phys. 139, 014307 (2013) - M. Hapka, P. S. Żuchowski, M. M. Szczęśniak, G. Chałasiński
Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes
J. Chem. Phys. 137, 164104 (2012) - J. V. Koppen, M. Hapka, M. M. Szczęśniak, G. Chałasiński
Optical absorption spectra of gold clusters Aun (n = 4, 6, 8, 12, 20) from long-range corrected functionals with optimal tuning
J. Chem. Phys. 137, 114302 (2012) - E. R. Sayfutyarova, A. A. Buchachenko, M. Hapka, M. M. Szczęśniak, G.
Chałasiński
Interactions of ThO (X) with He, Ne and Ar from the ab initio coupled cluster and symmetry adapted perturbation theory calculations
Chem. Phys. 339, 50 (2012) -
Ł. Rajchel, P. S. Żuchowski, M. Hapka, M. Modrzejewski, M. M. Szczęśniak,
G. Chałasiński
A density functional theory approach to noncovalent interactions via interacting monomer densities
Phys. Chem. Chem. Phys. 12, 14686 (2010) -
A. Kiersztan, A. Baranska, M. Hapka, M. Lebiedzinska,K. Winiarska,M. Dudziak,
J. Bryła
Differential action of methylselenocysteine in control and alloxan-diabetic rabbits
Chem Biol Interact. 177, 161 (2009)
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