Zakład Chemii Kwantowej
Wydział Chemii UMK
ul. Gagarina 7, 87-100 Toruń
tel.: +48 (56) 611-47-61 (M. Barysz)
fax: +48 (56) 654-24-77
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Najnowsze publikacje
- M. Jabłoński
Energetic and Geometrical Evidence of Nonbonding Character of Some Intramolecular Halogen...Oxygen and Other Y...Y Interactions
J. Phys. Chem. A 116, 3753-3764 (2012)
- M. Jabłoński, M. Palusiak
Nature of a Hydride-Halogen Bond. A SAPT-, QTAIM-, and NBO-Based Study
J. Phys. Chem. A 116, 1322-1332 (2012)
- M. Jabłoński, M. Palusiak
Basis set and method dependence in Quantum Theory of Atoms in Molecules calculations for covalent bonds
J. Phys. Chem. A 114, 12498-12505 (2010)
- M. Jabłoński, M. Sola
Influence of confinement on hydrogen bond energy. The case of the FH...NCH dimer
J. Phys. Chem. A 114, 10253-10260 (2010)
- M. Jabłoński
Full vs. constrain geometry optimization in the open--closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds
Chem. Phys. 376, 76-83 (2010)
- M. Jabłoński
Intramolecular charge-inverted hydrogen bond
J. Mol. Struct. (THEOCHEM) 948, 21-24 (2010)
- M. Jabłoński, M. Palusiak
Basis set and method dependance in Atoms in Molecules calculations
J. Phys. Chem. A 114, 2240-2244 (2010)
- M. Jabłoński
Binding of X-H to the lone-pair vacancy: Charge-inverted hydrogen bond
Chem. Phys. Lett. 477, 374-376 (2009)
- M. Jabłoński, M. Palusiak
Divalent carbon atom as the proton acceptor in hydrogen bonding
Phys. Chem. Chem Phys. 11, 5711-5719 (2009)
- A. Antusek, D. Kedziera, K. Jackowski, M. Jaszunski, W. Makulski,
Indirect spin-spin coupling constants in CH4, SiH4 and GeH4 - Gas-phase
NMR experiment and ab initio calculations
Chemical Physics 352, 320-326 (2008)
- M. Jabłoński, A. J. Sadlej
Influence of the external pressure on improper character of intramolecular C-H...O interactions
Chem. Phys. Lett. 463, 322-326 (2008)
- A. Baranowska, M. Siedlecka, A. J. Sadlej
Reduced-size polarized basis sets for calculations of molecular electric
properties.
IV. First-row transition metals
Theor Chem Account 118, 959-972 (2007)
- D. Kędziera, M. Barysz
Non-iterative approach to the infinite-order
two-component (IOTC) relativistic
theory and the non-symmetric algebraic Riccati
equation
Chem. Phys. Lett. 446, 176-181 (2007)
- M. Jabłoński
Blue-shifting intramolecular C-H;··;·O(S) contacts in sterically
strained systems
J. Mol. Struct. (THEOCHEM) 820, 118-127, (2007)
- M. Jabłoński, A. J. Sadlej
Infrared and Raman Intensities in Proper and Improper Hydrogen-Bonded Systems
Polish J. Chem. 81, 767-782, (2007)
- M. Jabłoński, A. J. Sadlej
Blue-Shifting Intramolecular C-H···O Interactions
J. Phys. Chem. A 111, 3423-3431, (2007)
- A. Kaczmarek, A. J. Sadlej, J. Leszczyński
First-order interaction energies and the basis set trunction effects
Mol. Phys. 104, 395-407, (2006)
- L. Demovic, V. Kello, A. J. Sadlej, S. A. Cooke
The quadrupole moment of the Sb nucleus from molecular microwave data
and calculated relativistic electric-field gradients
J. Chem. Phys. 124, Art. No. 1834308 (pp. 1 - 9), (2006)
- A. J. Sadlej
Improving upon the ZORA hamiltonian
Int. J. Quantum Chem. 106, 2518 - 2524, (2006)
- S. J. Grabowski, A. J. Sadlej, W. A. Sokalski, J. Leszczyński
Attractive halogen-halogen interactions: F3CCl...FH and F3CCl...FCH3 dimers
Chem. Phys. 327, 151-158, (2006)
- A. Avramopoulos, M. Jabłoński, M. G. Papadopoulos, A. J. Sadlej
Linear and momlinear electric properties and their dependence on
the conformation and intramolecular H-bonding: A model study
Chem. Phys. 328, 33-44, (2006)
- M. Jabłoński, A. Kaczmarek, A. J. Sadlej
Estimates of the energy of intramolecular hydrogen bonds
J. Phys. Chem. 110, 10890-10898, (2006)
- M. G. Papadopoulos, A. J. Sadlej, J. Leszczyński (Eds.)
Non-Linear Optical Properties of Matter. From Moleculaes to Condensed Phases
(Springer, Dordrecht 2006)
- W. Bartkowiak, R. Zaleśny
SOS methods in calculations of electronic NLO properties
in: "Non-Linear Optical Properties of Matter. From Moleculaes to Condensed Phases",
M. G. Papadopoulos, A. J. Sadlej, J. Leszczyński (Eds.),
(Springer, Dordrecht 2006), pp. 129 - 150
- M. Barysz, D. Kędziera, J. Leszczyński, A. Bilewicz
Structure and Hydrolysis of the Heavy Alkaline Earth Cations: Relativistic Studies
Int. J. Quantum Chem. 106, 2422-2427, (2006)
- D. Kędziera, M. Stanke, S. Bubin, M. Barysz and L. Adamowicz
Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations
J. Chem. Phys. 125, 084303, (2006)
- M. Stanke, D. Kędziera, S. Bubin, M. Molski, M. Barysz and L. Adamowicz
Convergence of Experiment and Theory on the Pure Vibrational Spectrum of HeH+
Phys. Rev. Lett. 96, 233002, (2006)
- D. Kędziera, M. Stanke, S. Bubin, M. Barysz and L. Adamowicz
Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer
calculations of pure vibrational states of H2
J. Chem. Phys. 125, 014318i, (2006)
- M. Wernli, P. Valiron, A. Faure, L. Wiesenfeld, P. Jankowski, K. Szalewicz
Improved low-temperature rate constants for rotational excitation of CO by H2
Astronomy and Astrophysics 446, 367, (2006)
- P. Jankowski, M.. Ziółkowski
Fitting the derivative surfaces for full-dimensional interaction potentials
Mol. Phys. 104, 2293, (2006)
- R. Bukowski, W. Cencek, K. Patkowski, P. Jankowski, M. Jeziorska, M. Kołaski, K. Szalewicz
Portable parallel implementation of symmetry-adapted perturbation theory code
Mol. Phys. 104, 2241, (2006)
- S. Coriani, A. Baranowska, L. Ferrighi, C. Forzato, D. Marchesan, P. Nitti, G. Pitacco, A. Rizzo and K. Ruud
Solvent effects on the conformational distribution and optical rotation of
?-methyl paraconic acids and esters
Chirality, 18, 357, (2006)
- A. Baranowska, A. Rizzo and S. Coriani
Optically induced circular and axial birefringences in achiral fluids:
ab initiostudy of the optical Faraday effect
Mol. Phys. 104, 2173, (2006)
- A. Baranowska, A. Rizzo, B. Jansik and S. Coriani
Nonlinear effects in the interaction of time-dependent fields and
chiral systems: A computational investigation
J. Chem. Phys. 125, 054107, (2006)
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