Faculty of Chemistry - Nicolaus Copernicus University in Toruń

RESEARCH PROFILE

Our scientific interests include:

–     development and numerical applications of methods of relativistic quantum mechanics;
–     relativistic and correlation effects in atoms and molecules, physical and chemical properties;
–     potential energy curves of diatomic molecules;
–     photoelectron spectra of heavy elements;
–     multi-reference coupled cluster method in Fock space (MR FSCC);
–     van der Waals interactions;
–     construction of interaction energy surfaces of spectroscopic accuracy;
–     nonrigidity effects in intermolecular interactions;
–     spectroscopy of van der Waals complexes;
–     inter- and intramolecular interactions;
–     charge-inverted hydrogen bonds;
–     methods of estimating energy of intramolecular interactions;
–     Quantum Theory of Atoms in Molecules (QTAIM);
–     endohedral chemistry;
–     carbene chemistry;
–     substituent effects;
–     cold collisions of atoms and diatomic molecules;
–     Rydberg atoms;
–     resonances state of atomic systems;
–     atoms and diatomic molecules in laser fields;
–     Borromean states of three-body systems;

GROUP MEMBERS

Prof. Dr. hab. Maria Barysz
room 25, building A
e-mail: teomjb@chem.umk.pl
phone: +48 56-611-4760

Dr. hab. Piotr Jankowski, NCU prof.
room 24, building A
e-mail: teojan@chem.umk.pl
phone: +48 56-611-4269

Dr. hab. Mirosław Jabłoński, NCU prof.
room 22, building A
e-mail: teojab@chem.umk.pl
phone: +48 56-611-4695

Dr. hab. Mariusz Pawlak
room 24, building A
e-mail: teomar@chem.umk.pl
phone: +48 56-611-4834

PhD students:

Ewelina Grabowska, MSc
room 26, building A
e-mail: teokwiat@doktorant.umk.pl

Marcin Stachowiak, MSc
room 26, building A
e-mail: mstach@doktorant.umk.pl

PROJECTS, GRANTS, AWARDS

Our main recent grants:

Opus grant of the National Science Centre, Poland: Development of a new method of approximate description of the monomer nonrigidity effects in intermolecular interactions, 2017-2022;
Opus grant of the National Science Centre, Poland: Theoretical studies of charge-inverted hydrogen bonds, 2016-2019;
Sonata grant of the National Science Centre, Poland: Development of the adiabatic variational theory for cold atom-diatomic molecule collision experiments, 2017–2020;
Mobilność Plus grant of the Ministry of Science and Higher Education, Poland: Resonance states of atomic systems in a strong laser field, 2013-2014;

Selected achievements and memberships:

M.B. – Author of the first relativistic method accurate to infinite order (IOTC);

M.B. – Co-author of international computational software: ACES1 (USA), OpenMol (Germany), Gamess (USA), Molcas (Sweden);

M.B. – Member of the Editorial Board of the International Journal of Quantum Chemistry, 2003-2007;

M.J. – Guest Editor of Special Issue “Intramolecular Hydrogen Bonding 2021” in Molecules;

M.J. – Guest Editor of Topical Collection “Hydrogen Bonds” in Molecules;

M.J. – Guest Editor of Special Issue “Endohedral Chemistry” in Molecules;

P.J., M.P., E.G, and M.S – Members of the University Centre of Excellence: Astrophysics and Astrochemistry created under the “Excellence Initiative – Research University” programme of the Ministry of Science and Higher Education, Poland, since 2020;

P.J., M.P., E.G, and M.S – Members of the Toruń Astrophysics, theoretical Spectroscopy, and Quantum chemistry team (TASQ Force), a priority research group at the Nicolaus Copernicus Univeristy under the “Excellence Strategy – Research University” programme of the Ministry of Science and Higher Education, Poland, since 2019;

M.P. – Laureate of the TransFormation.doc programme of the Ministry of Science and Higher Education, Poland; 2015;

M.P. – Member of the Young Scientists Council, an advisory body to the Minister of Science and Higher Education of the Republic of Poland, 2015-2017;

M.P. – Member of the Specialist Team of the Ministry of Science and Higher Education of the Republic of Poland for assessing applications for funding statutory activities, 2015-2016

SELECTED PUBLICATIONS

M. Barysz, H. J. Monkhorst and L. Z. Stolarczyk,
Fock-space multi-reference coupled-cluster method. A study of the electronic spectra of model π-electron systems,
Theoret. Chim. Acta 80 (1991) 483-507;

M. Barysz, M. Rittby and R. J. Bartlett,
Fock-space muli-reference coupled cluster study of excitation energies of ozon,
Chem. Phys. Lett. 193 (1992) 373-379;

M. Barysz and P. Pyykkö,
Strong chemical bonds in heavy diatomic: PtSi, PtTh and AuTh+,
Chem. Phys. Lett. 385 (2003) 538-541;

M.Barysz and A. Sadlej,
Infinite-order two-component theory for relativistic quantum chemistry,
J. Chem. Phys. 116 (2002) 2696;

M. Barysz and Ł. Mentel,
Recovering four-component solutions by the inverse transformation of the infinite-order two-component (IOTC) wave functions,
J. Chem. Phys. 130 (2009) 164114;

M. Barysz and Y. Ishikawa Eds.,
Challenges and advances in computational chemistry and physics. Vol. 10, Relativistic methods for chemists, 2010, Springer, London;

M. Barysz,
Potential energy curves in the CASSCF/CASPT2 and FS MRCC methods: The role of relativistic effects,
J. Chem. Theory Comput. 12 (2016) 1614-1626;

M. Barysz and Łukasz Syrocki,
Theoretical interpretations of photoelectron spectra of platinum atom, its cation and anion,
J. Quant. Spectrosc. Radiat. Transf. 295 (2023) xxxx, DOI: 10.1016/j.jqsrt.2022.108418;

P. Jankowski, A. R. W. McKellar, and K. Szalewicz,
Theory untangles the high-resolution infrared spectrum of the ortho-H₂-CO van der Waals complex,
Science 336 (2012) 1147-1150;

P. Jankowski and K. Szalewicz,
Ab initio potential energy surface and infrared spectra of H₂-CO and D₂-CO van der Waals complexes,
J. Chem. Phys. 108 (1998) 3554;

P. Jankowski, L. A. Surin, A. V. Potapov, S. Schlemmer, A. R. W. McKellar, and K. Szalewicz,
A comprehensive experimental and theoretical study of H₂-CO spectra,
J. Chem. Phys. 084307 (2013) 3554;

M. Jeziorska, P. Jankowski, K. Szalewicz, and B. Jeziorski,
On the optimal choice of monomer geometry in calculations of intermolecular interaction energies: Rovibrational spectrum of Ar-HF from two- and three-dimensional potentials
J. Chem. Phys. 113 (2000) 2957;

A. Faure, P. Jankowski, T. Stoecklin, and K. Szalewicz,
On the importance of full-dimensionality in low-energy molecular scattering calculations,
Sci. Rep. 6 (2016) 28449;

M. Jabłoński, A. Kaczmarek, A. J. Sadlej,
Estimates of the energy of intramolecular hydrogen bonds,
J. Phys. Chem. A 110 (2006) 10890-10898;

M. Jabłoński, M. Palusiak,
Basis set and method dependence in atoms in molecules calculations,
J. Phys. Chem. A 114 (2010) 2240-2244;

M. Jabłoński, M. Palusiak,
Nature of a hydride-halogen bond. A SAPT-, QTAIM-, and NBO-based study,
J. Phys. Chem. A 116 (2012) 2322-2332;

M. Jabłoński,
Energetic and geometrical evidence of non-bonding character of some intramolecular halogen···oxygen and other Y···Y interactions,
J. Phys. Chem. A 116 (2012) 3753-3764;

M. Jabłoński,
Hydride-triel bonds,
J. Comput. Chem. 39 (2018) 1177-1191;

M. Jabłoński,
Bond paths between distant atoms do not necessarily indicate dominat interactions,
J. Comput. Chem. 39 (2018) 2183-2195;

M. Jabłoński,
On the uselessness of bond paths linking distant atoms and on the violation of the concept of privileged exchange channels,
ChemistryOpen 8 (2019) 497-507;

M. Jabłoński,
A critical overview of current theoretical methods of estimating the energy of intramolecular interactions,
Molecules 25 (2020) 5512

M. Jabłoński,
On the coexistence of the carbene⋯H-D hydrogen bond and other accompanying interactions in forty dimers of N-heterocyclic-carbenes (I, IMe₂, IⁱPr₂, I^tBu₂, IMes₂, IDipp₂, IAd₂; I = imidazol-2-ylidene) and some fundamental proton donors (HF, HCN, H₂O, MeOH, NH₃),
Molecules 27 (2022) 3969;

M. Pawlak, P. S. Żuchowski, N. Moiseyev, P. Jankowski,
Evidence of nonrigidity effects in the description of low-energy anisotropic molecular collisions of hydrogen molecules with excited metastable helium atoms,
J. Chem. Theory Comput. 16 (2020) 2450-2459;

A. Klein, Y. Shagam, W. Skomorowski, P. S. Żuchowski, M. Pawlak, L. M. C. Janssen, N. Moiseyev, S. Y. T. van de Meerakker, A. van der Avoird, C. P. Koch, E. Narevicius,
Directly probing anisotropy in atom-molecule collisions through quantum scattering resonances,
Nature Phys. 13 (2017) 35-38;

D. Bhattacharya*, M.Pawlak*, A. Ben-Asher, A. Landau, I. Haritan, E. Narevicius, N. Moiseyev (*contributed equally),
Quantum effects in cold molecular collisions from spatial polarization of electronic wave function,
J. Phys. Chem. Lett. 10 (2019) 855-863;

M. Pawlak, Y. Shagam, E. Narevicius, N. Moiseyev,
Adiabatic theory for anisotropic cold molecule collisions,
J. Chem. Phys. 143 (2015) 074114;

M. Pawlak, Y. Shagam, A. Klein, E. Narevicius, N. Moiseyev,
Adiabatic variational theory for cold atom-molecule collisions: Application to a metastable helium atom colliding with ortho- and para-hydrogen molecules,
J. Phys. Chem. A 121 (2017) 2194-2198;

D. Bhattacharya, A. Ben-Asher, I. Haritan, M. Pawlak, A. Landau, N. Moiseyev,
Polyatomic ab initio complex potential energy surfaces: Illustration of ultracold collisions,
J. Chem. Theory Comput. 13 (2017) 1682-1690;

M. Barysz, M. Rittby and R. J. Bartlett,
Fock-space muli-reference coupled cluster study of excitation energies of ozon,
Chem. Phys. Lett. 193 (1992) 373-379;

M. Barysz and P. Pyykkö,
Strong chemical bonds in heavy diatomic: PtSi, PtTh and AuTh+,
Chem. Phys. Lett. 385 (2003) 538-541;

M.Barysz and A. Sadlej,
Infinite-order two-component theory for relativistic quantum chemistry,
J. Chem. Phys. 116 (2002) 2696;

M. Barysz and Ł. Mentel,
Recovering four-component solutions by the inverse transformation of the infinite-order two-component (IOTC) wave functions,
J. Chem. Phys. 130 (2009) 164114;

M. Barysz and Y. Ishikawa Eds.,
Challenges and advances in computational chemistry and physics. Vol. 10, Relativistic methods for chemists, 2010, Springer, London;

M. Barysz,
Potential energy curves in the CASSCF/CASPT2 and FS MRCC methods: The role of relativistic effects,
J. Chem. Theory Comput. 12 (2016) 1614-1626;

P. Jankowski, A. R. W. McKellar, and K. Szalewicz,
Theory untangles the high-resolution infrared spectrum of the ortho-H2-CO van der Waals complex,
Science 336 (2012) 1147-1150;

P. Jankowski and K. Szalewicz,
Ab initio potential energy surface and infrared spectra of H2-CO and D2-CO van der Waals complexes,
J. Chem. Phys. 108 (1998) 3554;

P. Jankowski, L. A. Surin, A. V. Potapov, S. Schlemmer, A. R. W. McKellar, and K. Szalewicz,
A comprehensive experimental and theoretical study of H2-CO spectra,
J. Chem. Phys. 084307 (2013) 3554;