LIST OF PUBLICATIONS
Assoc. Prof. Miroslav Medveď, PhD.
International research papers (last update Oct 2016):
- MEDVEĎ, M., URBAN, M., NOGA, J.: CCSD(T) expectation value calculations of first-order properties. Theor. Chem. Acc., vol. 98, 1997, pp. 75-84.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- MEDVEĎ, M., ČERNUŠAK, I., KEDŽUCH, S., NOGA, J.: Electric properties of cyanoborane isomers, Collect. Czech. Chem. Commun. vol. 70 (8), 2005, pp. 1055-1081.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- MEDVEĎ, M., JACQUEMIN, D.: Tuning the NLO properties of polymethineimine chains by chemical substitution. Chem. Phys., vol. 415, 2013, 196-206.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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:
- 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:
- 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.
- Medveď, M. et al.: Applied Environmental Chemistry. (ed) M. Medveď, Banska Bystrica : Matej Bel University 2001. ISBN 80-88784-29-8.
- 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.
- 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.
- 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.
- MEDVEĎ, M., Skoršepa, M., BUdzáK, š.: Teória chemickej väzby. (Chemical Bond Theory) Banska Bystrica : Belianum 2013. 236 s. ISBN 978-80-557-0641-2.