• J. Mavri, F. Avbelj and D. Had"zi,
    Conformation of N-acetyl-L-Pro-D-Ala-N'-methyl tripeptide empirical, semi-empirical MO and ab-initio MO calculations,
    J. Mol. Struct. (Theochem) 187, 307-315 (1989).

  • A. Miklavc, D. Kocjan, D. Had"zi, J. Mavri and J. Koller,
    Binding of agonists and antagonists to beta-adrenergic receptor,
    in: QSAR: Quantitative Structure-Activity Relationships in Drug Design, Ed. J.L. Fauchere, Alan R. Liss, Inc., New York, 1989, 275-280.

  • J. Mavri and D. Had"zi,
    Tautomerism, protonation, and interaction with formiate,J. Phys. Chem. A, accepted 12/2007 of phenyliminoimidazoline and benzylimidazolidine. AM1 and ab-initio 4-31G calculations,
    J. Mol. Struct. (Theochem) 224, 285-296 (1990)

  • D. Had"zi, J. Kidri"c, J. Koller and J. Mavri,
    The role of hydrogen bonding in drug-receptor interactions,
    J. Mol. Struct. 237, 139-150 (1990).

  • J. Kidri"c, J. Mavri, M. Podobnik and D. Had"zi,
    Intramolecular hydrogen bonding in acid malonates. Infrared NMR and ab initio MO investigations,
    J. Mol. Struct. 237, 265-271 (1990).

  • A. Miklavc, D. Kocjan, J. Mavri, J. Koller and D. Had"zi,
    On the fundamental difference in thermodynamics of agonists and antagonists interactions with beta-adrenergic receptor and the mechanism of entropy-driven binding,
    Biochem. Pharmacol. 40 (4), 663-669 (1990).

  • J. Mavri, M. Hodo"s"cek, D. Had"zi,
    Ab-initio SCF and Moller-Plesset calculations on the hydrogen bond in hydrogen malonate. Effects of neighbour ions and polarizable medium,
    J. Mol.Struct. (Theochem) 209, 421-431 (1990).

  • J. Mavri and D. Had"zi,
    Ab initio calculations on structure and hydrogen bonding in hydrogen diformate using various basis sets,
    J. Mol. Struct. (Theochem) 235, 57-65 (1991).

  • V. Harb, J. Mavri, J. Kidri"c, D. Had"zi
    Solution Conformation of the Immunomodulator Muramyl Dipeptide: Restrained Molecular Dynamics based on Nuclear Magnetic Resonance Data and Semiempirical MO Study,
    Croat. Chem. Acta 64 (3) 551-559 (1991).

  • J. Mavri and D. Had"zi,
    Interactions between acetic acid and methylamine in water. Molecular dynamics and ab initio MO studies,
    in: Proton Transfer in Hydrogen-Bonded Systems, NATO ASI Series, T. Bountis, Eds., Elsevier Science Publishers, Amsterdam, 1992

  • P. Pristov"sek, J. Kidri"c, J. Mavri and D. Had"zi,
    Conformational Study of carbocyclic MDP analogues in DMSO-d[sub]6 and 4:1 DMSO-d[sub]6:H[sub]2O cryoprotective mixture,
    Acta Pharm. 42, 367-368 (1992).

  • S. Goli"c Grdadolnik, J. Mavri, J. Kidri"c, D. Had"zi,
    Cis-trans isomerism of the amide bond in EtO-Ac-L-Ala-L-Glu,
    J. Mol. Structure 267, 73-78 (1992).

  • J. Mavri and D. Had"zi,
    Proton transfer between acetic acid and methylamine in aqueous solution. Ab-initio and MD study of free energies of hydration,
    J. Mol. Struct. (Theochem) 270,247 (1992).

  • P. Pristov"sek, J. Kidri"c, J. Mavri, D. Had"zi,
    NMR and Molecular Dynamics Study of Four Carbocyclic Muramyl Dipeptide Analogues,
    Biopolymers 33 (1993) 1149-1157.

  • J. Mavri, J. Koller, D. Had"zi,
    Ab-initio and AM1 calculations of model systems of acetylcholine binding. Complexes of TMA with aromatics, neutral and ionic formic acid,
    J. Mol. Struct. (Theochem) 283 (1993) 305-312.

  • H.J.C. Berendsen and J. Mavri,
    Quantum Simulation of Reaction Dynamics by Density Matrix Evolution,
    J. Phys. Chem. 97 (1993) 13464.

  • J. Mavri, H.J.C. Berendsen, W.F. van Gunsteren,
    Influence of Solvent on Intramolecular proton Transfer in Hydrogen Malonate. Molecular Dynamics Simulation Study of Tunneling by Density Matrix Evolution and Nonequilibrium Solvation,
    J. Phys. Chem. 97 (1993) 13469.

  • J. Mavri, H.J.C. Berendsen,
    Treatment of Nonadiabatic Transitions by Density Matrix Evolution and Molecular Dynamics Simulations,
    J. Mol. Struct. 322 (1994) 1-7.

  • J. Mavri and H.J. Vogel,
    Ion Pair Formation Involving Methylated Lysine Side Chains : A Theoretical Study,
    PROTEINS : Structure, Function and Genetics, 18 (1994) 381-389.

  • J. Mavri and H.J.C. Berendsen,
    Dynamical Simulation of a Quantum Harmonic Oscillator in a Noble Gas Bath by Density Matrix Evolution,
    Phys. Rev. E. 50 (1994) 198-204.

  • J. Mavri, M. Lensink, H.J.C. Berendsen,
    Treatment of Inelastic Collisions of a Particle with a Quantum Harmonic Oscillator by Density Matrix Evolution,
    Molec. Phys. 82 (1994) 1249-1257.

  • M. Lensink, J. Mavri, H.J.C. Berendsen,
    Simultaneous Integration of Mixed Quantum-Classical Systems by Density Matrix Evolution Equations using Interaction Representation and Adaptive Time-Step Integrator, J. Comp. Chem. 17 (1996) 1287-1295.

  • A. Meden, J. Mavri, M. Bele, S. Pejovnik,
    On the Dissolution of Boron in Lithium Melt, J. Phys. Chem. 99 (1995) 4252-4260.

  • H.J.C. Berendsen and J. Mavri,
    Approach to Nonadiabatic Transitions by Density Matrix Evolution and Molecular Dynamics Simulations, Int. J. Quant. Chem. 57 (1996) 975-983.

  • P.C. Jordan, P.J. van Maaren, J. Mavri, D. Van der Spoel, H.J.C. Berendsen
    Towards Phase Transferable Potential Functions: Methodology and Application to Nitrogen, J. Chem. Phys. 103 (1995) 2272-2285.

  • J. Mavri and H.J.C. Berendsen,
    Calculation of the Proton Transfer Rate Using Density Matrix Evolution and Molecular Dynamics Simulations : Inclusion of Proton Excited States, J. Phys. Chem. 99 (1995) 12711-12717.

  • J. Mavri, H.J.C. Berendsen,
    Quantum Dynamics Simulation of a Small Quantum System Embedded in a Classical Environment, in Quantum Mechanical Simulation Methods for Studying Biological System, D. Bicout and M. Field Eds., p. 156-179, Springer, 1996

  • J. Mavri, H. J. Vogel,
    Ion Pair Formation of Phosphorylated Amino Acids and Lysine and Arginine Side Chains : A Theoretical Study. Proteins, Structure, Function and Genetics, 24 (1996) 495-501.

  • E. Lenderink, K. Duppen, F.P.X. Everdij, J. Mavri, R. Torre, D.A. Wiersma,\\
    Photodissociation Dynamics of the Iodine-Arene CT Complex, J. Phys. Chem., 100 (1996) 7822-7831.

  • J. Mavri, J. Koller, D. Had"zi,
    Calculations of Some Hydrogen Bonded Complexes Using Semi Ab-initio Method SAM1, J. Mol. Struct. (Theochem), 416 (1997) 261-268.

  • F. P. X. Everdij, D. A. Wiersma, D. van der Spoel, J. Mavri,
    Molecular Dynamics Simulation Study of the Photodissociation of the Iodine-Benzene Charge-Transfer Complex, in Proceedings of the Nobel Symposium 101, V. Sundstrom, Ed., Lund, Sweden (1996).

  • M. Gaber"s"cek, J. Mavri,
    Phenol Forms Complexes with Tetramehylammonium Ions in Aqueous Solution ?, Chem. Phys. Lett, 308 (1999) 421-427.

  • J. Mavri, D. Had"zi,
    Influence of Solvation on the Hydrogen Bond in Hydrogen Malonate. An Ab-initio and Semiempirical Study, J. Mol. Struct. (Theochem), 432 (1998) 257-262.

  • J. Mavri,
    Irreversible Inhibition of the HIV-1 Protease: A Theoretical Study, Int. J. Quant. Chem., 69 (1998) 753-759.

  • M. F. Lensink, J. Mavri, H. J. C. Berendsen,
    Simulation of a Slow Reaction with Quantum Character: Neutral Hydrolysis of a Carboxylic Ester, J. Comp. Chem.,20 (1999) 886-895.

  • H. J. C. Berendsen and J. Mavri,
    Simulating Proton Transfer Processes : Quantum Dynamics Embedded in a Classical Environment,
    in Theoretical Treatment of Hydrogen Bonding, Du"san Had"zi (Ed.), pp. 119-141, J. Wiley, Chichester (1997).

  • J. Mavri,
    Molecular Dynamics with Nonadiabatic Transitions : A Comparison of Methods,
    Mol. Simul., 23 (2000) 389-411.

  • A. Fedorowitz, J. Mavri, P. Bala and A. Koll,
    Molecular Dynamics Study of Tautomeric Equilibrium in the Mannich Base,
    Chem. Phys. Lett., 289 (1998) 457-462.

  • M. "Cepi"c, B. "Zek"s and J. Mavri,
    Structures of Possible Phases of Achiral Polar Smectic Liquid Crystal Formed by Bow Shaped Molecules,
    Mol. Cryst. Liq. Cryst. 246 (1999) 37-47.

  • S. Tanizaki, J. Mavri, H. Partridge and P.C. Jordan
    Unusual Distributed Charge Models for Water's Electric Potential,
    Chem. Phys., 328 (1999) 37-47.

  • J. Stare, J. Mavri, G. Ambro"zi"c and D. Had"zi
    Strong intramolecular hydrogen bonds. Part I. Vibrational frequencies of the OH group in some picolinic acid N-oxides predicted from DFT calculated potentials and located in the infrared spectra ,
    J. Mol. Struct., 500 (2000) 429-440.

  • J. Mavri and D. Had"zi,
    Modeling of Ligand-Receptor Interactions : Ab-initio and DFT Calculations of Solvent Reaction Field Effects on Methylated Ammonium-Pi and Acetate Complexes,
    J. Mol. Struct (Theochem), 540 (2001) 251-255.

  • J. Mavri and J. Grdadolnik,
    Proton Potential in Acetylacetone,
    J. Phys. Chem. A, 105 (2001) 2039-2044.

  • J. Mavri and J. Grdadolnik,
    Proton Transfer Dynamics in Acetylacetone: A Mixed Quantum-Classical Simulation of Vibrational Spectra,
    J. Phys. Chem. A, 105 (2001) 2045-2051.

  • N. Do"slic, J. Stare and J. Mavri
    Hydrogen Bonding in Picolinic Acid N-oxide. Part II. A Proposal for Laser Driven Proton Transfer Dynamics,
    Chem. Phys., 269 (2001) 59-73.

  • G. Ambro"zi"c, J. Mavri and M. "Zigon
    Liquid-Crystalline Complexes of Polyurethane Containing an Isonicotinamide Moiety with 4-Dodecyloxybenzoic Acid,
    Macromol. Chem. Phys., 203 (2002) 439-447.

  • A. Kr"zan and J. Mavri
    Nitroso-naphtol quinone-monooxime tautomeric equilibrium revisited: evidence for oximo group isomerization,
    Chem. Phys., 277 (2002) 71-76.

  • A. Koll, J. Janski and J. Mavri
    The Proton Localization in Solid 2-(N-Diethylamino-N-oxomethyl)-4,6- dichlorophenol by quantum Mechanical Calculations,
    Polish J. Chem., 76 (2002) 471-481.

  • J. Stare and J. Mavri
    Numerical solving of the vibrational time-independent Schroedinger equation in one and two dimensions using the variational method,
    Comput. Phys. Comm., 143 (2002) 222-240.

  • J. Stare, A. Jezierska, G. Ambro"zi"c, I. J. Ko"sir, J. Kidri"c A. Koll, J. Mavri and D. Had"zi,
    Density Functional Calculation of the 2D Potential Surface and Deuterium Isotope Effect on 13C Chemical Shifts in Picolinic Acid N-oxide. Comparison with Experiment,
    J. Am. Chem. Soc., 126 (2004) 4437-4443.

  • A. Fedorowicz, A. Koll, J. Mavri,
    Molecular dynamics study of the tautomeric equilibrium in the 4-nitro 2,4,6-trichloro derivative of 2-(N,N-dialkyloaminomethyl)phenol.
    Theor. Chem. Acc., 109 (2003) 220-228.

  • Ph. Huetz, E. E. Kamarulzaman, H. A. Wahab and J. Mavri
    Chemical Reactivity as a Tool to Study Carcinogenicity: Reaction between Estradiol and Estrone 3,4-Quinones Ultimate Carcinogens and Guanine,
    J. Chem. Inf. Comput. Sci. , 44 (2004) 310-314.

  • R. Vianello, B. Kova"cevi"c, G. Ambro"zi"c, J. Mavri and Z. Maksi"c,
    Hydrogen Bonding in Complex of Serine with Histidine: Computational and Spectroscopic Study of Model Compounds,
    Chem. Phys. Lett., 400 (2004) 117-121.

  • M. Praprotnik, D. Jane"zi"c, J. Mavri
    Temperature Dependence of Water Vibrational Spectrum: A Molecular Dynamics Simulation Study,
    J. Phys. Chem. A, 108 (2004) 11056-11062.

  • A. Kranjc and J. Mavri,
    Guanine Alkylation by Ethylene Oxide: Calculation of Chemical Reactivity,
    J. Phys. Chem. A, 110 (2006) 5740-5744.

  • Ph. Huetz, N. Mavaddat, J. Mavri,
    Reaction between Ellagic Acid and an Ultimate Carcinogen,
    J. Chem. Model. Inf., 45 (2005) 1564-1570.

  • B. Czarnik-Matusewicz, M. Rospenk, A. Koll, J. Mavri,
    Influence of Substituents on the Anharmonicity of nju-_s(OH) Vibration in Phenol Derivatives Explored by Experimental and Theoretical Approach,
    J. Phys. Chem. A, 109 (2005) 2317-2324.

  • U. Bren, M. Zupan, F.P. Guengerich, J.Mavri,
    Chemical Reactivity as a Tool to Study Carcinogenicity: Reaction between Chloroethylene Oxide and Guanine,
    J. Org. Chem., 71 (2006) 4078-4084.

  • G. S. Denisov, J. Mavri and L. Sobczyk,
    Potential Energy Shape for the Proton Motion in Hydrogen Bonds Reflected in Infrared and NMR Spectra,
    in Hydrogen Bonding - New Insights, S. Grabowski (Ed.), pp. 377-416, Springer, Berlin (2006).

  • M. Bren, J. Florian, J. Mavri and U. Bren,
    Do All Pieces Make a Whole? Thiele Cumulants and the Free Energy Decomposition,
    Theor. Chem. Acc., 117 (2007) 535-540.

  • U. Bren, F.P. Guengerich and J. Mavri,
    Guanine Alkylation by the Potent Carcinogen Aflatoxin B1: Quantum Chemical Calculations,
    Chem. Res. Tox., 20 (2007) 1134-1140.

  • K. Dem"sar, J. Stare and J. Mavri,
    Structure and Vibrational Dynamics of Hydrogen Bond in Hydrogenbissulfate Anion in the Gas Phase and in the Solid State: A Computational Study,
    J. Mol. Struct., 844 (2007) 215-221.

  • K. Bala"zic, J. Stare and J. Mavri,
    Infrared Spectrum of 4-Methoxy Picolinic Acid N-oxide: Computation of Asymmetric O-H Stretching Band,
    J. Chem. Inf. Mod., 47 (2007) 832-839.

  • A. Jezierska, J. Panek, A. Koll and J. Mavri,
    Car-Parrinello Simulation of an O-H Stretching Envelope and Potential of Mean Force of an Intramolecular Hydrogen-Bonded System: Application to a Mannich Base in Solid State and in Vacuum,
    J. Chem. Phys., 126 (2007) 205101-205109.

  • A. Jezierska, J. Panek, U. Bor"stnik, J. Mavri and D. Jane"zi"c,
    Car-Parrinello Molecular Dynamics Study of Anharmonic Systems: A Mannich Base in Solution ,
    J. Phys. Chem. B, 111 (2007) 5243-5248.

  • J. Mavri, H. Liu, M.H.M. Olsson and A. Warshel,
    Simulation of Tunneling in Enzyme Catalysis by Combining a Biased Propagation Approach and the Quantum Classical Path Method: Application to Lipoxygenase,,
    J. Phys. Chem. B, in press 1/2008.

  • S. Braun-Sand, M.H.M. Olsson, J. Mavri and A. Warshel,
    Computer Simulation of Proton Transfer in Proteins and Solutions,
    in J.T. Hynes, J.P. Klinman, H.-H. Limbach and R.L. Schowen, (Eds.), Hydrogen Transfer Reactions, pp. 1171-1205, Wiley-VCH Verlag GmbH, Weinhein (2007).

  • ,A. Zega, S. Sr"ci"c, J. Mavri and M. Be"ster-Roga"c
    Molecular interactions of 1,4-dihydropyridine derivatives with selected 3 organic solvents: A volumetric, spectroscopic and computational study,,
    J. Mol. Struct., in press 12/2007.

  • J. Stare, J. Panek, J. Eckert, J. Grdadolnik, J. Mavri and D. Had"zi,
    Proton Dynamics in the Strong Chelate Hydrogen Bond of Crystalline Picolinic Acid NOxide. A New Computational Approach and Infrared, Raman and INS Study ,
    J. Phys. Chem. C, accepted 12/2007.

  • U. Bren, A. Kr"zan and J. Mavri,
    Microwave Catalysis through Rotationally Hot Reactive Species,
    J. Phys. Chem. A, 112 (2008) 166-171.

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