1
Miroslav Urban, published monographs and papers
A.Monographs and chapters in monographs:
1.P. Čársky, M. Urban; "Ab initio calculations. Methods and applications in chemistry." Lecture Notes in Chemistry, Vol.16. Springer Verlag, Berlin, 1980. VI+247 pp
2.P. Čársky, M. Urban; "Ab initio výpočty v chemii". SNTL Praha, 1985. 279 pp
3.M. Urban, I. Černušák, V. Kellö, J. Noga; "Electron correlation in molecules". in Methods in Computational Chemistry Vol. I. Electron Correlation in Atoms and Molecules.Ed. S. Wilson, Plenum Press, New York 1987, pp.117-250.
4.K. Andersson, M. R. A. Blomberg, M. P. Fülscher, G. Karlström, V. Kellö, R. Lindh, P.-A. Malmqvist, J. Noga, J. Olsen, B. O. Roos, A. J. Sadlej, P. E. M. Siegbahn, M. Urban, P. O. Widmark; Molcas, System of Quantum Chemistry Programs. Release 3. Theoretical Chemistry, University of Lund, Lund, Sweden, 1994. V rámci programu Molcas je inštalovaná verzia počítačového programu Comenius pre výpočty korelačných efektov mnohočasticovou poruchovou teóriou a metódou Coupled Cluster, ktorý bol vyvinutý a inštalovaný na Prírodovedeckej fakulte UK, 1980- 1990.
5.M. Urban, P. Neogrády, I. Hubač, "Spin adaptation in the open shell coupled cluster theory with a single determinant restricted Hartree-Fock reference", in Recent Advances in Coupled Cluster Methods. Ed. R. J. Bartlett, World Scientific, Singapore, 1997, pp. 275-306.
6.M. Urban, M. Pitoňák, P. Neogrády, Optimized virtual orbital space (OVOS) as atool for more efficient correlated and relativistic calculations of molecular properties and interactions.Lecture Series on Computer and Computational Science, Vol. 6, Trends and Perspectives in Modern Computational Science, pp 265 – 285, G. Maroulis and T. Simos, Eds., Brill Academic Publishers, Leiden, 2006.
B.Scientific papers:
1.L. Milička, M. Urban: Untersuchung der Photochemischen Reduktion von Kaliumbichromat in Wassrigen und Kolloiden Losungen. Collection Czechoslov. Chem. Commun. 31, 3068-3082 (1966).
2.M. Urban; Vybrané kapitoly aplikovanej kvantovej chemie. II. Ab initio kvantovochemické výpočty s Gaussovou bazou. Chem. Listy 65, 690-712 (1971).
3.M. Urban; Ab initio SCF-MO-LCAO calculations with a molecule calibrated contracted Gaussian basis. I. Collection Czechoslov. Chem. Commun. 16, 3482-3496 (1971).
4.M. Urban, T. Lavický; Energy of interaction between two hydrogen atoms by the contracted Gaussian type functions. Chem. Phys. Letters 16, 563-567 (1972).
5.M. Urban; Ab initio SCF-MO-LCAO calculations with a molecule calibrated contracted Gaussian basis. II. Optimization of exponents and contraction coefficients. Collection Czechoslov. Chem. Commun. 38, 2043-2053 (1973).
6.M. Urban, R. Polák; On the use of localized orbitals for determination of contracted Gaussian basis sets in ab initio molecular calculations. Collection Czechoslov. Chem. Commun. 39, 2567-2575 (1974).
7.M. Urban, P. Hobza; Weak intermolecular interactions. III. Ab initio SCF calculations of interaction energy and its components near the Van der Waals minimum. Theoret. Chim. Acta 36, 207-214 (1975).
8.M. Urban, P. Hobza; Weak intermolecular interactions. IV. An application of the function counterpoise method to the calculation of the interaction energy and its components. Theoret. Chim. Acta 36, 215-220 (1975).
9.M. Urban, S. Pavlík, V. Kellö, J. Mardiaková; Interactions of ions. Ab initio SCF-MO-LCAO calculations of Li+-H2O-OH- with a minimal Gaussian basis set. Collection Czechoslov. Chem. Commun. 40, 587-596 (1975).
10.M. Urban, V. Kellö, P. Čársky; Polarization functions for Gaussian basis sets for the first row atoms. Theoret. Chim. Acta 45, 205-213 (1977).
11.M. Urban, V. Kellö, I. Hubač, Calculation of the correlation energy of molecules by many-body Rayleigh-Schrödinger perturbation theory up to third order. Chem. Phys. Letters 51, 170-174 (1977).
12.M. Urban, S. Pavlík, T. Kožár; On the Gaussian bond functions in ab initio calculations of proton potential curves in hydrogen bonded systems. Chem. Zvesti 31, 165-170 (1977).
13.P. Čársky, I. Kozák, V. Kellö, M. Urban; Gaussian basis set for sodium compatible with the Dunning's basis sets for the first row atoms. Collection Czechoslov. Chem. Commun. 42, 1460-1465 (1977).
14.I.Hubač, M. Urban; Calculation of vertical ionization potentials of H2O and Ne by many-body-Rayleigh-Schrodinger perturbation theory. Theoret. Chim. Acta 45, 185-195 (1977).
15P. Čársky, R. Zahradník, M Urban, V. Kellö; Ab initio calculations on the equilibrium constant of the reaction NH2- + H2 NH3 + H- by the SCF and many-body Rayleigh-Schrödinger perturbation theory. Collection Czechoslov. Chem. Commun. 43, 1965-1973 (1978).
16.I. Černušák, M. Urban; Effect of hydration on hydrogen bond in Li+...H2O..OH-. Ab initio SCF calculations. Collection Czechoslov. Chem. Commun. 43, 1956-1964 (1978).
17.V. Kellö, M. Urban, P. Čársky, Z. Slanina; Ab initio studies of chemical equilibria. Equilibria containing first row hydrides AH2, AH3, and AH4 and their positive ions. Chem. Phys. Letters 53, 555-559 (1978).
18.V. Kellö, M. Urban, I. Hubač, P. Čársky; Ab initio studies of chemical equilibria. Application of many-body Rayleigh-Schrödinger perturbation theory up to third order to the proton affinity of water. Chem. Phys. Letters 58, 83-86 (1978).
19.I. Hubač, M. Urban, V. Kellö; The effect of disconnected wavefunction clusters of double excitations on the correlation energy of molecules. Chem. Phys. Letters 62, 584-588 (1979).
20.P. Čársky, R. Zahradník, M Urban, V. Kellö; Ab initio studies of chemical equilibria. A refined approach to the reaction NH2- + H2 NH3 + H-. Chem. Phys. Letters 61, 85-87 (1979).
21.M. Urban, V. Kellö; Applications of perturbation theory to the chemical problems. Potential energy curves of BH, F2 and N2. Mol. Phys. 38, 1621-1633 (1979).
22.M. Urban, I. Hubač, V. Kellö, J. Noga; The fourth order diagrammatic MB-RSPT calculations of the correlation energy of ten electron systems. J. Chem. Phys. 72, 3378-3385 (1980).
23.M. Urban, S. Hrivnákova, P. Hobza; Ab initio studies of the dimer (BH)2 . Collection Czechoslov. Chem. Commun. 45, 3270-3282 (1980).
24.P. Čársky, R. Zahradník, I. Hubač, M. Urban, V. Kellö; Many-body Rayleigh-Schrödinger perturbation calculations of the correlation energy of open shell molecules in the restricted Roothaan-Hartree-Fock formalism. Application to heats of reaction and energies of activation. Theoret. Chim. Acta 56, 315-328 (1980).
25.J. Noga, M. Urban, V. Kellö, I. Hubač; Fourth-order diagrammatic MB-RSPT calculations of the interaction energy between two helium atoms. Theoret. Chim. Acta 59, 309-317 (1981).
26.I. Černušák, M. Urban, P. Čársky, L. Treindl; Ab initio calculations of the rate constants of the reaction F- + CH3F --> F...CH3F...F-. Chem. Zvesti 36, 749-760 (1982).
27.V. Kellö, M. Urban; Fourth-order diagrammatic MB-RSPT calculations of the correlation energy: N2, CO, F2 and the reaction energy of the process 1/2F + 1/2H HF. Int. J. Quantum Chem. 18, 1431-1448 (1980).
28.V. Kellö; Fourth-order diagrammatic MB-RSPT calculations of the reaction energy and the equilibrium constant of the reaction 1/2F + 1/2H HF. Chem. Zvesti 36, 289-299 (1982).
29.S. Wilson, V. Kellö, J. Noga, M. Urban; Scaling in second order electron correlation calculations of potential energy curves and spectroscopic constants. Mol. Phys. 50, 1323-1333 (1983).
30.M. Urban, J. Noga, V. Kellö; Fourth-order MB-RSPT calculations of the spectroscopic constants and potential energy curve of F2 .Theoret. Chim. Acta 62, 549-562 (1983).
31.I. Černušák, M.Urban; Monte Carlo calculation of the solvent effect in the reaction F-+CH3F FCH3F- .Coll. Czechoslov. Chem. Commun. 49, 1854-1868 (1984).
32.V. Kellö, M. Urban, J. Noga, G. H. F. Diercksen; Correlation effects and bond-correlation energies in the series of molecules including C1 to C4 hydrocarbons. Fourth-order MB-RSPT calculations. J. Am. Chem. Soc. 106, 5864-5871 (1984).
33.P. Čársky, B. A. Hess, L. J. Schaad, M. Urban, V. Kellö; HONDO/MP2 QCPE #482, Indiana University, Bloomington, (1984).
34.M. Urban, I. Černušák, V. Kellö; Activation barriers of SN2 reactions: F- + CH3F and H- + CH3F. Fourth-order MB RSPT calculations. Chem. Phys. Letters 105, 625-629 (1984).
35.V. Kellö, M. Urban, A. I. Boldyrev; Ab initio MB RSPT calculations of barriers of non-rigid rearrangements of complex hydrides LiBH4 and Li2BeH4 .Chem. Phys. Letters 106, 455-459 (1984).
36.V. Kellö, J. Noga, M. Urban; MB-RSPT calculations of reaction energies for the series of reactions including C1 to C4 molecules. Chem. Papers 39, 245-254 (1985).
37.M. Urban, J. Noga, S. J Cole, R. J. Bartlett; Towards a full CCSDT model for electron correlation. J. Chem. Phys. 83, 4041-4046 (1985).
38.I. Černušák, G H F. Diercksen, M. Urban; On the effect of electron correlation in SN2 reactions: OH- + CH3F = CH3OH + F-. Chem. Phys. Letters 128, 538-544 (1986).
39.M. Urban, V. Kellö, I. Černušák, J. Noga, G. H. F. Diercksen; Can the coupled cluster method improve many-body perturbation theory reaction energies significantly? The H2CO H2 + CO reaction. Chem. Phys. Letters 135, 346-351 (1987).
40.P. Čársky, L. J. Schaad, B. A. Hess, M. Urban, J. Noga; Use of molecular symmetry in Coupled-Cluster theory. J. Chem. Phys. 87, 411-415 (1987).
41.J. Noga, R. J. Bartlett, M. Urban; Towards a full CCSDT model for electron correlation. CCSDT-n models. Chem. Phys. Letters 134, 126-132, (1987).
42.J. Noga, M. Urban; On expectation value calculations of one-electron properties using the Coupled-Cluster wave functions. Theoret. Chim. Acta 73, 291-306 (1988).
43.M. Urban, R. J. Bartlett; MBPT and Coupled-Cluster investigation of isomerization reactions; HCN HNC, BH3CN BH3NC, HCNBH HNCBH. J. Am. Chem. Soc. 110, 4926-4931 (1988).
44.I. Černušák, M. Urban; Effect of electron correlation on SN2 activation barriers. Fourth order MBPT calculations. Collection Czechoslov. Chem. Commun. 53, 2239-2249 (1988).
45.V. Špirko, G. H. F. Diercksen, A. J. Sadlej, M. Urban; Vibrational spectrum of FHF from high-level correlated calculations of potential energy surfaces. Chem. Phys. Letters 161, 519-526 (1989).
46.M. Urban, I. Černušák, G. H. F. Diercksen, Z. Havlas; MBPT and coupled-cluster activation barriers. The model SN2 reaction: H- + CH3F = CH4F-. Chem. Phys. Lett. 159, 155-158 (1989).
47.M. Urban, G. H. F. Diercksen, A. J. Sadlej, J. Noga; Direct evaluation of one-electron properties in coupled-cluster methods. Theoret. Chim. Acta 77, 29-37 (1990).
48.M. Urban, A. J. Sadlej; Molecular electric properties in electronic excited states: Multipole moments and polarizabilities of H2O.in the lowest 1B1 and 3B1 excited states. Theoret. Chim. Acta 78, 189-201 (1990).
49.M. Urban, A. J. Sadlej; The nuclear quadrupole moment of Li: Refined calculations of electric field gradients in LiH, LiF, and LiCl. Chem. Phys. Letters 173, 157-163 (1990).
50.I. Černušák, A. Búcsi, M. Urban; Ion-water MIDI-1 pair potential for computer simulation. Chem. Papers 44, 577-587 (1990).
51.M. Urban, A. J. Sadlej; A study of the accuracy of the CCSD+T(CCSD) approximation. Electric properties of KH and RbH. J. Chem. Phys. 95, 5490-5491 (1991).
52.A. J. Sadlej, M. Urban, O. Gropen; Relativistic and electron-correlation contributions to the dipole polarizability of the alkaline-earth-metal atoms Ca, Sr, and Ba. Phys. Rev. A 44, 5547-5557 (1991).
53.A. J. Sadlej, M. Urban; Mutual dependence of relativistic and electron correlation contributions to molecular properties: The dipole moment of AgH. Chem. Phys. 176, Letters 293-302 (1991).
54.A. J. Sadlej, M. Urban; Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties. III Alkali (Li, Na, K, Rb) and alkaline-earth (Be, Mg, Ca, Sr) atoms. J. Mol. Struct. (Theochem) 234, 147-171 (1991).
55.I. Černušák, M. Urban, P. Ertl, R. J. Bartlett; C2H4B2N2: A Prediction of Ring and Chain Compounds. J. Amer. Chem. Soc. 114, 10955-10956 (1992).
56.M. Urban, R. J. Bartlett, S. A. Alexander; Basis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results. Int. J. Quantum Chem. S26, 271-290 (1992).
57.P. Neogrády, M. Urban, I. Černušák, R. J. Bartlett; The isomerization reaction HNCBH3 HCNBH3. J. Mol. Struct. (THEOCHEM) 258, 261-169 (1992).
58.P. Neogrády, M. Urban, I. Hubač; Spin adapted restricted open shell coupled cluster theory. Linear version . J. Chem. Phys. 97, 5074-5080 (1992).
59.M. Urban, J. D. Watts, R. J. Bartlett; On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical. Int. J. Quantum Chem. 52, 211-225 (1994).
60.I. Černušák, M. Urban, J.F. Stanton, R.J. Bartlett; C2H4B2N2: Ab initio prediction of structure and properties of ring and chain compounds. J. Phys. Chem. 98, 8653-8659 (1994).
61.P. Neogrády, M. Urban, I. Hubač; Spin adapted restricted Hatree Fock reference coupled cluster theory for open-shell systems. J. Chem. Phys. 100, 3706-3716 (1994).
62.J. D. Watts, M. Urban, R. J. Bartlett; Accurate electrical and spectroscopic properties of X1+ BeO from single reference coupled-cluster methods. Theoret. Chim. Acta 90, 341-355 (1995).
63.M. Urban, A. J. Sadlej; Electronic structure and electric properties of the alkali metal dimers. J. Chem. Phys. 103, 9692-9704 (1995).
64.P. Neogrády, M.Urban, A. J. Sadlej; Open-shell van der Waals complexes of the coinage metals: Cu...H2O, Ag...H2O, Cu...H2S, and Cu...H2S. J. Mol. Struct. (THEOCHEM) 332, 197-207 (1995).
65.P. Neogrády, M. Urban; Spin-adapted restricted Hatree-Fock reference coupled-cluster theory for open-shell systems: Noniterative triples for noncanonical orbitals. Intern. J. Quantum Chem. 55, 187-203 (1995).
66.J. V. Burda, R. Zahradník, P. Hobza, M. Urban; Dimers of rare gas atoms: CCSD(T), CCSDT and FCI calculations on the He2 dimer, CCSD(T) and CCSDT calculations on the Ne2 dimer, and CCSD(T) all electron and pseudopotential calculations on the dimers from Ne2 through Xe2. Mol. Phys. 89, 425-432 (1996).
67.V. Parasuk, P. Neogrády, H. Lischka, M. Urban; A comparison of variational and Coupled Cluster calculations of molecular properties: the polarizabilities of BeO, 1g+, and
C2, 1g+, 3u, and 1g-.. J. Phys. Chem. 100, 6325-6331 (1996).
68.P. Neogrády, V. Kellö, M. Urban, A. J. Sadlej; Polarized basis sets for high-level-correlated calculations of molecular electric properties. VII. Elements of the Group Ib: Cu, Ag, Au. Theoret. Chim Acta 93, 101-129 (1996).
69.V. Kellö, M. Urban, A. J. Sadlej; Electric dipole polarizability of negative ions of the coinage metal atoms. Chem. Phys. Lett. 253, 383-389 (1996).
70.M. Barysz, M. Urban; Molecular properties of boron-coinage metal dimers: BCu, BAg, BAu. Adv. Quantum Chem. 28, 257-272 (1997).
71.M. Medveď, M. Urban, J. Noga; CCSD(T) expectation value calculations of first order properties. Theoret. Chem. Acc. 98, 75-84 (1997).
72.M. Urban, A. J. Sadlej; Binding of aluminium to coinage metals: electron correlation and relativistic effects. Mol. Phys. 92, 587-600 (1997).
73.P. Neogrády, V. Kellö, M. Urban, A. J. Sadlej; Ionization potentials and electron affinities of Cu, Ag, and Au. Int. J. Quantum Chem. 63, 557-565 (1997).
74.M. Urban, P. Neogrády, J. Raab, G. H. F. Diercksen, Accuracy assessment of the
ROHF-CCSD(T) calculations of dipole moments of small radicals. Collect. Czech. Chem.
Commun. 63, 1409-1430 (1998).
75.M. Urban, G. H. F. Diercksen, M. Juřek, Metastability in the sulphur molecule S22+ and S23+ cations. A theoretical study. Mol. Phys. 94, 199-208 (1998).
76.M. Iliaš, P. Furdík, M. Urban, A comparative study of electron correlation and relativistic effects in CuF, AgF, AuF. J. Phys. Chem. 102, 5263-5268 (1998).
77. L. Pernpointer, S. Laerdahl, P. Schwerdtfeger, P. Neogrády, M. Urban, Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119. Phys. Rev. A60, 2808 - 2821 (1999).
78. M. Urban, A. J. Sadlej, Core correlation effects in weak interactions involving transition metal atoms. J. Chem. Phys. 112, 5-8 (2000).
79. A. Pappová, I. Černušák, M. Urban, J. F. Liebman, MBPT and DFT study of hydrogen cyanide borane(1) oligomers and dehydrogenated analogues. J. Phys. Chem. 104, 5810-5816 (2000).
80. M. Medveď, M. Urban, V. Kellö, G. H. F. Diercksen, Accuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN, and NO. J. Mol. Struct. (THEOCHEM), 547, 219 - 232 (2001).
81. P. Neogrády, M. Medveď, I. Černušák, M. Urban, Invited paper: Benchmark calculations of some molecular properties of O2, CN, and other selected small radicals using the ROHF-CCSD(T) method. Mol. Phys, 100, 541 - 560, (2002).
82. B. Jansík, V. Kellö, M. Urban, Dipole moments calculations of transition metal mononitrides: ScN, TiN, VN, and CrN. Limits of the CCSD(T) method. Int. J. Quantum Chem., 90, 1240-1248 (2002).
83. M. Iliaš, V. Kellö, T. Fleig, and M. Urban, Electric properties of the hydrogen iodide: Reexamination of correlation and relativistic effects. Theor. Chem. Accounts, 110, 176 – 184 (2003).
84. A. Antušek, M. Urban, A. J. Sadlej, Lone pair interactions with coinage metal atoms: Weak van der Waals complexes of the coinage metal atoms with water and ammonia.
J. Chem. Phys., 119, 7247 – 7262 (2003).
85. J. Raab, A. Antušek, S. Biskupič, M. Urban, A coupled cluster study of van der Waals interactions of the He atom with CN, NO and O2 radicals. Collect. Czech. Chem Commun. 69, 189-312 (2004).
86. V. V. Kellö, A. Antušek, M. Urban, Quasi-relativistic coupled cluster calculations of electric dipole moments and dipole polarizabilities of GeO, SnO, and PbO. J. Comput. Methods in Science and Engineering 4, 753-764 (2004).
87. M. Iliaš, H. J. Aa. Jensen, V. Kellö, B. O. Roos, M. Urban,Theoretical study of PbO and the PbO anion. Chem. Phys. Lett. 408, 210-215 (2005).
88. M. Urban, V. Kellö, Some trends in relativistic and electron correlation effects in electric properties of small molecules. Adv. Quantum Chem. 50, 249 – 269 (2005).
89. P. Neogrády, M. Pitoňák, M. Urban, Optimized Virtual Orbitals for correlated calculations: An alternative approach. Mol. Phys.103, 2141-2157 (2005).
90. P. Neogrády, P. G. Szalay, W. P. Kraemer, M. Urban, Coupled Cluster study of spectroscopic constants of the alkali metal diatomics: ground and the singlet excited states of Na2, NaLi, NaK, and NaRb. Collect. Czech. Chem Commun.70, 951-978 (2005).
91. F. Holka, P. Neogrády, V. Kellö, M. Urban, G. H. F. Diercksen, Polarizabilities of confined two electron systems: The 2-electron quantum dot, the hydrogen anion, the helium atom and the lithium cation. Mol. Phys.103, 2747-2761 (2005).
92. M. Pitoňák, P. Neogrády, V. Kellö, M. Urban, Optimized Virtual Orbitals for relativistic calculations:An alternative approach to the basis set construction forcorrelation calculations. Mol. Phys., 104, 2277 – 2292 (2006).
93. M. Pitoňák, F. Holka, P. Neogrády, M. Urban. Optimized virtual orbitals for correlated calculations: Towards large scale CCSD(T) calculationsof molecular dipole moments and polarizabilities. J. Mol. Struct. – THEOCHEM768, 79-89 (2006).
94. F. Holka, M. Urban, The dipole moment and molecular properties of CaH: A theoretical study. Chem. Phys. Lett. 426, 252-256 (2006).
95.M. Urban, V. Kellö, Relativistic and electron correlation effects as atool for explaining some trends in molecular properties and interactions. Computing Letters 2, 259 – 265 (2006).
96. F. Holka, P. Neogrády, M. Urban, J. Paldus, Hartree-Fock stability and broken symmetry solutions of O2- and S2-anions in external confinement. Collect. Czech. Chem. Commun., 72, 197 – 222 (2007).
97. L. Demovič, I. Černušák, G. Theodorakopoulos, I. D. Petsalakis,M. Urban, Improved theoretical calculations of InN in its X3Σ¯ ground state and in the first 3Π excited state. Chem. Phys. Lett. 447, 215 – 220 (2007).
98. J. Granatier, M. Urban, A. J. Sadlej, Van der Waals complexes of Cu, Ag and Au with hydrogen sulfide.The bonding character. J. Phys. Chem. A111, 13238 -13244 (2007).
99. M. Šulka, M. Pitoňák, P. Neogrády, M. Urban, Electron Affinity of the O2 Molecule:CCSD(T) Calculations Using the Optimized Virtual Orbitals Space (OVOS) Approach. Int. J. Quantum Chem.108, 2159-2171 (2008).
100. L. Šimová, D. Tzeli, M. Urban, I.Černušák,G. Theodorakopoulos,I.D. Petsalakis,Structure and eEnergetics of InN and GaN dimers. Chem. Phys.349, 98 – 108 (2008).
101. P. Dedíková, M. Pitoňák, P. Neogrády, I. Černušák, M. Urban,Towardmore efficient CCSD(T) calculations of intermolecular interactions in model Hydrogen-bonded and stacked dimers.J. Phys. Chem. A112, 7115 -7123 (2008).
102. P. Čársky, M. Urban, Ab inition výpočty vchemii po 28 letech. (Ab initio calculations in chemistry after 28 years). Chem. Listy 102, 865 – 872 (2008).
103. Jana Páleníková, Michal Kraus, Pavel Neogrády, Vladimir Kellö and Miroslav Urban, Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S. Mol. Phys, 106, xxx (2008).
104. M. Pitoňák, P. Neogrády, J. Řezáč, P. Jurečka, M. Urban, P. Hobza, Benzene dimer: High-level wavefunction anddensity-functional theory calculations. J. Chem. Theory Comput.XXX, xxx, 000.
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Okt.27, 2008
Miroslav Urban