Publications

2011

Rode J. E., Dobrowolski J. Cz., Sadlej, J.
Phenylisoserine in the gas-phase and water: ab initio studies on neutral and zwitterion conformers
J. Mol. Model., 17, (2011) 961-970

Cukras J., Sadlej J.
Theoretical predictions of the spectroscopic parameters in noble-gas molecules: HXeOH and its complex with water
Phys. Chem. Chem. Phys., 13, (2011), 15455 – 15467

Cybulski H., Sadlej J.
Calculated NMR Parameters for Multiproton Exchange and Nonbonded-Hydrogen Rotation Processes in Cyclic Water Clusters
J. Phys. Chem. A, 115, (2011), 5774-5784, Special Issue: V. Buch Memorial

Siuda P., Sadlej J.
NMR parameters for methane molecule trapped in clathrate hydrates
J. Phys. Chem. A, 115, (2011),612-619

Dobrowolski J. Cz., Rode J. E., Sadlej, J.
Ab initio simulations of the NMR spectra of beta-alanine conformers
Comp. and Theoretical Chem., 964, (2011), 148-154

Jankowska J., Sadlej J.
Spectroscopic parameters in noble gas molecule: HXeF and its complex with HF
Chem. Phys. Lett., 517, (2011), 155-161.

Arunan E., Desiraju G. R., Klein R. A., Sadlej J., Scheiner S., ect.
Definition of the hydrogen bond (IUPAC Recommendations 2011)
Pure and Applied Chemistry, 83, (2011), 1637-1641.

Arunan E., Desiraju G. R., Klein R. A., Sadlej J., Scheiner S., ect.
Defining the hydrogen bond: An account (IUPAC Technical Report)
Pure and Applied Chemistry, 83, (2011), 1619-1636

2010

Cybulski H., Sadlej, J.
Calculated Nuclear Magnetic Resonance Parameters for Multiproton-Exchange and  Nonbonded-Hydrogen Rotation Processes in Cyclic Water Clusters
J. Phys. Chem. A,  (2010);  Dedicated to Prof. Victoria Buch

Rode J. E., Dobrowolski J. Cz., Sadlej, J.
Phenylisoserine in the gas-phase and water: ab initio studies on neutral and zwitterion conformers
J. Mol. Model., 2010

Dobrowolski J. Cz., Jamróz M. H., Kołos R.,  Rode J. E., Cyrański M. K., Sadlej, J.
IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations
Physical Chemistry Chemical Physics, 12, (2010) 10818–10830

Smaga A, Sadlej J.
Theoretical study of the lactic acid-water system: importance of two- and three-body interactions
J. Phys Chem. A, 114 (2010) 4427-4436

Sadlej J. Dobrowolski J. Cz. Rode J. E.
VCD spectroscopy as a novel probe for chirality transfer in molecular interactions
Chem. Soc. Rev., 39 (2010) 1478-1488

2009

Cukras, J., Antusek A., Holka F., Sadlej, J.
Static electric polarizabilities and first hyperpolarizabilities of molecular ions RgH+: ab initio study
Chem. Phys. Lett., 474 (2009) 258-262

Cybulski H., Sadlej J.
A computational stuffy of the nuclear magnetic resonance parameters for double proton exchange pathways in the formamide-formic acid and formamide-formamidine complexes
Phys. Chem. Chem. Phys., 11 (2009) 11232-11242

Cybulski, H., P. S. Żuchowski, B. Fernandez, Sadlej, J.
The water-nitric oxide intermolecular potential-energy surface revisited
J. Chem. Phys., 130 (2009) 104303

2008

Cukras J., Sadlej J.
Predicted NMR properties of noble gas hydride cations RgH+
Chem. Phys. Lett., 467 (2008) 18-22

Dobrowolski J. Cz., Rode J. E., Jamróz M. H., Kołos R., Sadlej J.
IR low-temperature matrix and ab initio study on beta-alanine conformers
Chem. Phys. Chem., 9 (2008) 2042-2051

Siuda P., Uras-Aytemiz N., Sadlej J.
The microsolvation of HCl within NH3 clusters
J. Phys. Chem. A, 112 (2008) 11423-11430

Cybulski H., Sadlej J.
Symmetry-Adapted-Perturbation-Theory interaction energy decomposiation for hydrogen-bonded and stacking structures
J. Chem. Theory and Comput., 4 (2008), 892-897

Kulczycka K., Kalbarczyk P., Uras-Aytemiz N., Sadlej J.
Interaction in the ternary complexes of HCl-methanol-X, X=H2O of NH3: ab initio calculations and on-the-fly molecular dynamics
J. Phys. Chem. A, 112 (2008) 3870-3878

Buch V., Dubrovskiy, Mohamed F., Parinello M., Sadlej J., Hammerich A. D., Devlin J. P.
HCl hydrates as model systems for protonated water
J. Phys. Chem. A, 112 (2008) 2144-2161, feature article

Cukras J., Sadlej J.
Symmetry-adapted perturbation theory interaction energy decomposition for some noble gas complexes
Chem. Phys. Lett., 459 (2008) 44-48

Cukras J., Sadlej J.
On the nature of the interaction in ternary water-sulfur dioxide complexes
Pol. J. Chem., 82, (2008) 675-685. Dedicated to prof. Z.R.Grabowskiemu

2007

Cukras J., Sadlej J.
Structure and energetics of weakly bound water-sulfur dioxide complexes
J. Mol. Struct., Theochem., 819 (2007) 41-51

Sadlej J., Dobrowolski J. Cz., Rode J. E., Jamróz M. H.
Density functional theory study on vibrational circular dichroizm as a tool for analysis in intermolecular systems: 1:1 cysteine-water complex conformations
J. Phys. Chem., 111 (2007) 10703-10711

Cybulski H., Sadlej J.
On the calculations of the vibrational Raman spectra of small water clusters
Chem. Phys., 342, (2007), 163-172

Cybulski, H., Sadlej, J.
The properties of the dihydrogen-bonded dimmer (BH3NH2)2
Polish Journal of Chemistry, 81, (2007) 683-697, Tom dedykowany prof. T. M. Krygowskiemu

Dobrowolski, J. Cz., Rode, J. E., Sadlej, J.
Cysteine conformation revisited
Theochem., 810 (2007) 129-134

Dobrowolski J. Cz.,  Jamróz M. H.,  Kołos, R., Rode J. E., Sadlej J.
Theoretical prediction and the first IR-matrix observation of several L-cysteine molecule conformers
Chem Phys Chem., 8 (2007) 1085-1094

2006

Antusek A., Pecul M.,  Sadlej J.
Relativistic calculation of NMR properties of XeF2, XeF4 and XeF6
Chemical Physics Letters., 427 (2006) 281-288

Weimann M., Farnik M., Suhm M. A., Alikhani M. E., Sadlej J.
Cooperative and anticooperative mixed trimers of  HCl  and methanol
J. Mol. Struct., 790 (2006) 18-26

Artemiz N., Devlin J. P., Sadlej J., Buch V.
HCl solvation at the surface and within methanol clusters/nanoparticels II: evidence for molecular wires,
J. Phys. Chem. B, 110 (2006) 21751-21763

Uras-Aytemiz N., Devlin J. P., Sadlej J., Buch V.
HCl solvation in metanol and nanoparticles: Evidence for proton-wires
Chemical Physics Letters, 422 (2006) 179-183

Cybulski H., Tyminska E., Sadlej J.
The properties of weak and strong dihydrogen-bonded D-H…H-A complexes,
ChemPhysChem., 7 (2006) 629-639

Sadlej J., Dobrowolski J. Cz., Rode J. E., Jamroz M. H.
DFT study of vibrational circular dichroism spectra of D-lactic acid-water complexes
Physical Chemistry Chemical Physics, 8 (2006) 101-113

Cybulski H., Pecul M., Sadlej J.
On the calculations of the nuclear spin-spin coupling constans in small water clusters
Chemical Physics, 326 (2006) 431-444

Cybulski H, Sadlej J.
On the calculations of the nuclear shielding constants in small water clusters
Chemical Physics, 323 (2006) 218-230

2005

Koźmiński W., Zhukov I., Pecul M., Sadlej J.
A protein backbone psi and phi angle dependence of 2JNC: the new NMR experiment and quantum chemical calculations
Journal of Biomolecular NMR, 31 (2005)87-95

Devlin J. P., Severson M. W., Mohamed F., Sadlej J., Buch V., Parinello M.
Experimental and Computational Study of Isotopic Effects with the Zundel
Chemical Physics Letters, 408 (2005) 439-444

2004

Dobrowolski J. Cz., Sadlej J., Mazurek A. P.,
The ab-initio study on monocyclic beta-lactam antibiotics
J. Mol. Struct., (Theochem),  684, (2004), 181-186

Rode M. F., Roszak Sz., Szymczak J. J., Sadlej J., Leszczyński J.
The effect of electron detachment on the structure and properties of the chlorine-acetonitrile anionic complex
Jo. Chem.l Phys., 121, (2004), 6277-6281

Andrzejewska A., Sadlej J.
Ab initio on mixed methanol-hydrogen chloride dimer and trimer
Chem. Phys. Lett., 393, (2004) 228-235

Ratajczyk T., Pecul M., Sadlej J., Helgaker T.
Potential energy and spin-spin coupling constants surface of glycolaldehyde
J. Phys. Chem. A, 108, (2004), 2758-2769

Ratajczyk T., Pecul M., Sadlej J.
The nature of the rotational barriers in simple carbonyl compounds
Tetrahedron, 60, (2004), 179-185

Devlin J. P., Sadlej J., Hollman M., Buch V.
Solvation stages of HCl and HBr in crystalline phases with methanol and small ethers
J. Phys. Chem. A, 108, (2004), 2030-2043

Buch V., Mohamed F., Krack M., Sadlej J., Devlin J. P., Parrinello M.
Solvation states of HCl in mixed ether:acid crystals: a computational study
J. Phys. Chem., 121, (2004)12135-12138

2003

Dobrowolski J. Cz., Sadlej J., Mazurek A. P.,
The ab-initio study on monocyclic beta-lactam antibiotics
J. Mol. Struct., (Theochem),  684, (2004), 181-186

Rode M. F., Roszak Sz., Szymczak J. J., Sadlej J., Leszczyński J.
The effect of electron detachment on the structure and properties of the chlorine-acetonitrile anionic complex
Jo. Chem.l Phys., 121, (2004), 6277-6281

Andrzejewska A., Sadlej J.
Ab initio on mixed methanol-hydrogen chloride dimer and trimer
Chem. Phys. Lett., 393, (2004) 228-235

Ratajczyk T., Pecul M., Sadlej J., Helgaker T.
Potential energy and spin-spin coupling constants surface of glycolaldehyde
J. Phys. Chem. A, 108, (2004), 2758-2769

Ratajczyk T., Pecul M., Sadlej J.
The nature of the rotational barriers in simple carbonyl compounds
Tetrahedron, 60, (2004), 179-185

Devlin J. P., Sadlej J., Hollman M., Buch V.
Solvation stages of HCl and HBr in crystalline phases with methanol and small ethers
J. Phys. Chem. A, 108, (2004), 2030-2043

Buch V., Mohamed F., Krack M., Sadlej J., Devlin J. P., Parrinello M.
Solvation states of HCl in mixed ether:acid crystals: a computational study
J. Phys. Chem., 121, (2004)12135-12138

2003

Dobrowolski J. Cz., Sadlej J., Mazurek A. P.
The model monobactam and nocardicin: an ab initio calculation,
J. Mol. Struct., (Theochem), 638, (2003), 229-234

Kisiel Z. , Pietrewicz B., A. Desyatnyk O.,  Pszczólkowski L., Struniewicz I., Sadlej J.
Structure and properties of the weakly bound cyclic trimer (H2O)2HBr observed by rotational spectroscopy
Journal of Chemical Physics, 119,(2003), 5907-5917

Cybulski H., Pecul M., Sadlej J.
Characterization of dihydrogen-bonded D-H…H-A complexes on the basis of infrared and magnetic resonance spectroscopic parameters
J. Chem. Phys., 119, (2003), 5094-5104

Pecul M. ,Sadlej J., Helgaker T.
Calculations of hydrogen-bond-transmitted indirect nuclear spin-spin coupling: a comparison of density-functional and ab initio methods
Chemical Physics Letters, 372, (2003), 476-484

Rode M. F., Sadlej J.
The nonadditive effects in the mixed  trimers composed of the water dimer and diatomics H2, HF, HCl, HBr, ClF
Chemical Physics Letters, 368, (2003), 754-768

2002

Sadlej J.
Water cage clusters (H2O)n,  from n=6 to 12: do they model liquid water?
Bulletin of the Polish Academy of Sciences, Chemistry, 50,(2002), 403-422

Dobrowolski J. Cz., Kolos R, Sadlej J., Mazurek A. P.
Theoretical and IR-matrix isolation studies on the urea and urea-D 13C  and 1,3 15N substituted molecules
Vibrational Spectroscopy, 29, (2002), 261-282

Struniewicz C., Milet A., Sadlej J., Moszynski R.
Theoretical study of the hydrogen chloride trihydrate
nternational Journal of Quantum Chemistry, 90, (2002), 1151-1162

Sadlej J.
Ab initio study of bending modes in water cage clusters (H2O)n, n=6-10
International Journal of Quantum Chemistry, 90, (2002), 1191-1205

Rzepkowska J., Uras N., Sadlej J., Buch V.
Intermolecular potential for ammonia-aqueous mixture
Journal of Physical  Chemistry A., 106, (2002), 1790-1796

Pecul M., Sadlej J.
The spin-spin coupling constants in the ammonia dimer
Chemical Physics Letters, 360, (2002), 272-282

Rode M. F., Sadlej J.
Ab initio calculations of nonadditive effects in the trimers (H2O)2…XY, XY=N2, BF, CS,
Chemical Physics Letters, 358, (2002), 237-249

Buch V., Sadlej J., Uras N., Devlin J. P.
Solvation and Ionization Stages of HCl on Ice Nanoparticels
J. Physical  Chemistry A, feature articel, 106, (2002), 9374-9389

Devlin J. P., Uras N., Sadlej J., Buch V.
Discrete stages in the solvation and ionization of hydrogen chloride adsorbed on ice particels
Nature, 417, (2002), 269-271

2001

Dobrowolski J. Cz., Sadlej J., Mazurek A. P.
Why �?�- and �?�- are less active han beta-lactams? An ab initio study
Polish Journal of Chemistry, 75, 1277 (2001)

Milet A., Struniewicz C., Moszynski R., Sadlej J., Kisiel Z., Bialkowska-Jaworska E., Pszczólkowski L.
Structure and properties of weakly bound trimer (H2O)2HCl. Theoretical predictions  and comparison with high-resolution rotational spectroscopy,
Chemical Physics, 271, 267 (2001)

Pecul M., Sadlej J., Leszczynski J
The FH coupling constants transmitted  through covalent, hydrogen bond, and van der Waals interactions,
Journal of Chemical Physics, 115, 5498 (2001).

Rode M. F., Sadlej J.
The (H2O)2CO ternary complex: cyclic or linear?
Chemical Physics Letters, 342, 220 (2001)

Rode M., Sadlej J., Moszynski R., Wormer P. E. S., van der Avoird A.
Reply to the comment on “The importamce of high-order correlation effects for the CO-CO interaction potential�?
Chemical Physics Letters, 334, 424 (2001)

Lewandowski J., Pecul M., Sadlej J.
Benchmark calculations of the  shielding constants in the water dimer
Chemical Physics Letters, 333, 139 (2001)

Devlin J.P., Sadlej J., Buch V
Infrared spectra  of large   H2O clusters: new understanding of the elusive bending mode of ice
Journal Physical Chemistry, B. 105, 974 (2001)

Sadlej J.
Theoretical study of structure and spectra of cage clusters (H2O)n, n=11,12
Chemical . Physics. Letters, 333, 485 (2001)

2000

Pecul M. Leszczynski J., Sadlej J.
The shielding constants and  scalar coupling  in NH…OC and NH…NC hydrogen bonded systems
J. Chem. Phys., 113, 10835 (2000)

76. K. Jackowski, M. Wilczek, M. Pecul, J. Sadlej
Nuclear Magnetic Shielding and Spin-spin Coupling of 1,2  13C-Enriched  Acetylene in gaseous mixture with xenon and carbon dioxide
. Phys. Chem. A,  104, 5955 (2000)

A.P. Mazurek, J.  Cz. Dobrowolski,  J. Sadlej,  E. Bednarek, L. Kozerski
Genistein complexes with amines: Part II. Ab initio study of the complex with piperazine and triethylamine,
J. Mol. Structure, 520, 45 (2000)

Pecul M., Sadlej J.
The nuclear spin-spin coupling constants in methanol and methylamine: geometry and solvent effects
M.Chem. Phys.,  255, 137 (2000)

M. Pecul, J. Leszczynski, J. Sadlej
Comprehensive ab initio studies of NMR shielding and coupling constants in XH…O hydrogen bonded complexes of simple organic molecules
J. Chem. Phys.,  112, 7930 (2000)

G. Myszkiewicz, J. Sadlej
Ab initio study for the intermolecular  potential of he water-nitric oxide complex
Chem. Phys. Letters. , 318, 232 (2000)

Z. Kisiel, E. Bialkowska-Jaworska, L. Pszczólkowski, A. Millet, C. Struniewicz, R. Moszynski, J. Sadlej
The observation and properties of weakly bound trimer
J. Chem. Phys.,  112, 5767 (2000)

1999