Fakulta prírodných vied, Univerzita Mateja Bela

Publikačná činnosť

LIST OF PUBLICATIONS

Assoc. Prof. Miroslav Medveď, PhD.

International research papers (34):

  1. MEDVEĎ, M., URBAN, M., NOGA, J.: CCSD(T) expectation value calculations of first-order properties. Theor. Chem. Acc., vol. 98, 1997, pp. 75-84.
  2. MEDVEĎ, M., FOWLER, P.W., HUTSON, J.M.: Anisotropic dipole polarizabilities and quadrupole moments of open-shell atoms and ions: O, F, S, Cl, Se, Br and isoelectronic systems. Mol. Phys., vol. 98, 2000, no. 7, pp. 453-463.
  3. MEDVEĎ, M., URBAN, M., KELLO, V., DIERCKSEN, G.H.D.: Accuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN and NO. J. Mol. Structure (Theochem), vol. 547, 2001, pp. 219-232.
  4. NEOGRADY, P., MEDVEĎ, M., ČERNUŠAK, I., URBAN, M.: Benchmark calculations of some molecular properties of O2, CN and other selected small radicals using the ROHF-CCSD(T) method. Mol. Phys., vol. 100, 2002, pp. 241.
  5. MEDVEĎ, M., NOGA, J., CHAMPAGNE, B., AND PERPETE, E. A.: Dipole polarizability and second hyperpolarizability of difluoroacetylene: basis set dependence and electron correlation effects, J. of Comp. Methods in Science and Eng., vol. 10 (4), 2004, pp. 251-265.
  6. MEDVEĎ, M., NOGA, J., JACQUEMIN, D., PERPETE, E. A.: Longitudinal NLO properties of C2H2, HCCF, and C2F2: electron correlation and vibration effects. Int. J. Quantum Chem., vol. 102, 2005, pp. 209-223.
  7. JACQUEMIN, D., MEDVEĎ, M., PERPETE, E. A.: Linear phosphorus-boron chains: a model system with huge electronic first hyperpolarizability. Int. J. Quantum Chem., vol. 103 (2), 2005, pp. 226-234.
  8. MEDVEĎ, M., ČERNUŠAK, I., KEDŽUCH, S., NOGA, J.: Electric properties of cyanoborane isomers, Collect. Czech. Chem. Commun. vol. 70 (8), 2005, pp. 1055-1081.
  9. DE ROSA, M., ARNOLD, D., MEDVEĎ, M.: Effect of the leaving group on the reaction of 2-aminopyrroles with electron deficient heteroaromatic azadienes: substitution by addition–elimination versus cycloaddition, Tetrahedron Letters, vol. 48, 2007, pp. 3991-3994.
  10. XENOGIANNOPOULOU, E., MEDVEĎ, M., ILIOPOULOS, K., COURIS, S., PAPADOPOULOS, M. G., BONIFAZI, D., SOOAMBAR, C., MATEO-ALONSO, A., PRATO, M.: Non-linear Optical Properties of Ferrocene- and Porphyrin-[60]fullerene Dyads, ChemPhysChem, vol. 8 (7), 2007, pp. 1056-1064.
  11. JACQUEMIN, D., PERPETE, E. A., MEDVEĎ, M., SCALMANI, G., FRISCH, M. J., KOBAYASHI, R., ADAMO, C.: First hyperpolarizabilities of polymethineimine with long-range corrected functionals, J. Chem. Phys., vol. 126, 2007, 191108.
  12. DE ROSA, M., ARNOLD, D., BLYTHE, E., FARRELL, M. S., SESLE, T., WILLS, K., MEDVEĎ, M.: Effect of electron-withdrawing substituents on the inverse-electron demand Diels-Alder reaction of 2-aminopyrroles and 1,3,5-triazines, Heterocyclic Communications, vol. 13 (2,3), 2007, 97-100.
  13. MEDVEĎ, M., NOGA, J., JACQUEMIN, D., ASSFELD, X., PERPETE, E. A.: NLO Responses of Small Polymethineimine Oligomers: a CCSD(T) study. Journal of Molecular Structure: THEOCHEM, vol. 821, 2007, 160–165.
  14. MEDVEĎ, M., STACHOVA, M., JACQUEMIN, D., ANDRE, J.-M., PERPETE, E. A.: A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities. Journal of Molecular Structure: THEOCHEM, vol. 847, 2007, 39-46.
  15. KYSEĽ, O., BUDZAK, Š., MEDVEĎ, M., MACH, P.: MP2, DFT-D, and PCM study of the HMB-TCNE Complex: Thermodynamics, Electric Properties, and Solvent Effects. Int. J. Quantum Chem., vol. 108 (9), 2008, 1533-1545.
  16. MEDVEĎ, M., BUDZAK, Š., JACQUEMIN, D., PERPETE, E. A.: Enhancement of the second-order NLO responses of boron-nitrogen oligomers by copolymerization with polyyne. Journal of Molecular Structure: THEOCHEM, vol. 901, 2009, 194-201.
  17. KYSEĽ, O., BUDZAK, Š., MACH, P., MEDVEĎ, M.: MP2 and DFT study of IR spectra of TCNE - methylsubstituted benzene complexes: Is charge transfer important? Int. J. Quantum Chem., vol. 110, 2010, 1712-1728.
  18. MEDVEĎ, M., BUDZAK, Š., ČERNUŠAK, I.: High second-order NLO responses of dehydrogenated hydrogen cyanide borane(1) oligomers. Journal of Molecular Structure: THEOCHEM, vol. 961, 2010, 66-72.
  19. KYSEĽ, O., BUDZAK, Š., MEDVEĎ, M., MACH, P.: A DFT study of H-isomerisation in alkoxy-, alkylperoxy- and alkyl radicals: Some implications for radical chain reactions in polymer systems. Polym. Degrad. Stab., vol. 96 (4), 2011, 660-669.
  20. MEDVEĎ, M., BUDZAK, Š., PLUTA, T.: Static NLO responses of fluorinated polyacetylene chains evaluated with long-range corrected density functionals. Chem. Phys. Lett., vol. 515, 2011, 78-84.
  21. PLUTA, T., Kolaski, M., MEDVEĎ, M., BUDZAK, Š.: Dipole moment and polarizability of the low-lying excited states of uracil. Chem. Phys. Lett., vol. 546, 2012, 24-29.
  22. MACH, P., BUDZAK, Š., MEDVEĎ, M., KYSEĽ, O.: Theoretical analysis of charge-transfer electronic spectra of methylated benzenes – TCNE complexes including solvent effects: Approaching experiment. Theor. Chem. Acc., vol. 131, 2012, 1268.
  23. MEDVEĎ, M., JACQUEMIN, D.: Tuning the NLO properties of polymethineimine chains by chemical substitution. Chem. Phys., vol. 415, 2013, 196-206.
  24. MACH, P., BUDZÁK, Š., JUHÁSZ, G., MEDVEĎ, M., KYSEĽ, O.: Theoretical study (CC2, DFTand PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions. J. Mol. Model., vol. 20, no. 6, 2014, pp. 2312-2312.
  25. BUDZÁK, Š., Carbonniere, P., MEDVEĎ, M., ČERNUŠáK, I.: Weakly interacting molecular clusters of CO with H2O, SO2, and NO+. Mol. Phys., vol. 112 (24), 2014, 3225-3236.
  26. BUDZÁK, Š., MEDVEĎ, M., MENNUCCI, B., JACQUEMIN, D.: Unveiling solvents effect on excited-state polarizabilities with the corrected linear-response model. J. Phys. Chem. A, vol. 118, no. 30, 2014, pp. 5652-5656.
  27. Chibani, S., BUDZÁK, Š., MEDVEĎ, M., MENNUCCI, B., JACQUEMIN, D.: Full cLR-PCM calculations of solvatochromic effects on emission energies. Phys. Chem. Chem. Phys., vol. 16, 2014, 26024-26029.
  28. BUDZÁK, Š., MACH, P., JUHÁSZ, G., MEDVEĎ, M., KYSEĽ, O.: Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation. Comp. Theor. Chem., vol. 1051, 2015, pp 129–136.
  29. MEDVEĎ, M., BUDZÁK, Š., PLUTA, T.: Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects. Theor. Chem. Acc., vol. 134, 2015, 78.
  30. MEDVEĎ, M., BUDZÁK, Š., Laurent, A.,  JACQUEMIN, D.: Direct and indirect effects of dispersion interactions on NLO properties of weakly bounded complexes. J. Phys. Chem. A, vol. 119 (12), 2015, pp 3112–3124.
  31. BUDZÁK, Š., MACH, P., MEDVEĎ, M., KYSEĽ, O.: Critical analysis of spectral solvent shifts calculated by the contemporary PCM approaches of a representative series of charge-transfer complexes between tetracyanoethylene and methylated benzenes. Phys. Chem. Chem. Phys., vol. 17 (27), 2015, 17618-17627.
  32. Zalesny, R., Baranowska-Laczkowska, A., MEDVEĎ, M., Luis, J. M.: Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities. J. Chem. Theor. Comp., vol. 11 (9), 2015, 4119-4128.
  33. BUDZÁK, Š., Charaf-Eddin, A., MEDVEĎ, M., Gryko, D.T.  JACQUEMIN, D.: Optical properties of V-shaped bis-coumarins: Ab initio insights. Comp. Theor. Chem., vol. 1076, 2016, 57-64.
  34. Zalesny, R., Murugan, N.A., Tian, G.J., MEDVEĎ, M., Agren, H.: First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex. J. Phys. Chem. B, vol. 120 (9), 2016, 2323-2332.

Monographs:

  1. MEDVEĎ, M., Budzák, S., Bartkowiak, W., Reis, H.: Solvent Effects on Molecular Electric Properties. In Handbook of Computational Chemistry, ed. by Jerzy Leszczynski, Springer-Verlag GmbH : Berlin, Germany, 2016, pp. 1-54. DOI 10.1007/978-94-007-6169-8_44-1

Textbooks & coursebooks:

  1. Zavodsky, D., MEDVEĎ, M., Ďurec, F.: Atmospheric Chemistry and Air Pollution Modelling. (ed) D. Zavodsky, Banska Bystrica : Matej Bel University 2001. 128 s. ISBN 80-88784-22-0.
  2. Medveď, M. et al.: Applied Environmental Chemistry. (ed) M. Medveď, Banska Bystrica : Matej Bel University 2001. ISBN 80-88784-29-8.
  3. Zavodsky, D., MEDVEĎ, M., Ďurec, F.: Chémia atmosféry a modelovanie znečisťovania ovzdušia. Prel. autori, Banska Bystrica : Univerzita Mateja Bela 2001. ISBN 80-88784-34-4. Translated from: Atmospheric Chemistry and Air Pollution Modelling. ISBN 80-88784-22-0.
  4. Medveď, M. et al.: Aplikovaná environmentálna chémia. (ed) M. Medveď, Banska Bystrica : Univerzita Mateja Bela 2001. ISBN 80-88784-33-6. Translated from: Applied Environmental Chemistry. ISBN 80-88784-29-8.
  5. MEDVEĎ, M., Skoršepa, M.: Úvod do teórie chemickej väzby. (Introduction to Chemical Bond Theory) Banska Bystrica : FPV UMB 2006. 140 s. ISBN 80-8083-331.
  6. MEDVEĎ, M., Skoršepa, M., BUdzáK, š.: Teória chemickej väzby. (Chemical Bond Theory) Banska Bystrica : Belianum 2013. 236 s. ISBN 978-80-557-0641-2.

Fakulta prírodných vied, Univerzita Mateja Bela