Strukturovaná bibliografie (publikace, zvané přednášky, granty) Petr Nachtigall

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1 Strukturovaná bibliografie (publikace, zvané přednášky, granty) Petr Nachtigall I. KAPITOLY V MONOGRAFIÍCH Nachtigall P., Applications of quantum chemical methods in zeolite science, in Zeolites and Ordered Mesoporous Materials: Progress and Prospects, Eds. J. Čejka J. and H. van Bekkum, Elsevier, Amsterdam, 2005, p Nachtigall P. and Sauer J., Chapter 20: Applications of quantum chemical methods in zeolite science, Eds. Čejka J., van Bekkum H., Corma A., Schuth F.,Elsevier, Amsterdam, 2007, p II. TÉMATICKÁ ČÍSLA ČASOPISŮ (guest editor) Čejka J., Žilková N., Nachtigall P., Editors: Molecular Sieves: from Basic Research to Industrial Applications, Book Serie Studies in Surface Science and Catalysis, Vol. 158, Amsterdam, Nachtigall, P. and Arean, C.O., Themed Issue on Characterization of Adsorbed Species, Phys. Chem. Chem. Phys., vol. 12, issue 24, Bludský O., Jungwirth P., Nachtigall P., Nachtigallová D., Vondrášek J., Special Issue of J. Phys. Chem. A: Pavel Hobza Festschrift, J. Phys. Chem. A, vol. 115, issue 41, III. PUBLIKACE V ČASOPISECH S IMPAKTNÍM FAKTOREM V této kategorii je uvedeno celkem 101 publikací. Pro přehlednost jsou nejprve uvedeny v tabulce 1, která udává počet publikací v jednotlivých časopisech a impaktní faktory časopisů (poslední zveřejněný údaj, 2011). Seznam jednotlivých publikací je uveden za tabulkou. Z toho pozvané přehledové články jsou články 64 a

2 Tabulka 1. Počty publikací v odborných časopisech s recenzním řízením a Impact factor časopisu Název časopisu Počet publikací Impaktní faktor Energy and Environemntal Science Journal of Americal Chemical Society Chemistry A European Journal Journal of Physical Chemistry C Journal of Physical Chemsitry a Journal of Physical Chemistry B Physical Chemsitry Chemical Physics Applied Catalysis A ChemCatChem ChemPhysChem Micorporous Mesoporous Materials European Journal of Organic Chemistry Catalysis Today Journal of Chemical Physics Theoretical Chemistry Accounts Journal of Physical Chemsitry A Chemical Physics Letters Journal of Organometallic Chemistry Chemical Physics Surface Science Molecules Applied Surface Science Studies in Surface Science and Catalysis b Collection Czech Chemical Commutity Chemické listy Open Chemical Physics Journal 1 c Journal of Physical Chemistry Letters 1 c a Poslední dostupný údaj z roku b Údaj z roku c Ještě nezveřejněno (nový časopis). 1. Topological study of light sensitive photocathodes based on the Sb(NaKCs) system, J. Pancíř, I. Haslingerová, and P. Nachtigall, Appl. Surf. Sci. 25, 167 (1986). 2. Topological study of the chemisorption behavior of carbon monoxide on the (112) Ni and Cu surfaces, J. Pancíř, I. Haslingerová, and P. Nachtigall, Surf. Science 181, 417 (1987). 3. Topological study of the chemisorption behavior of carbon monoxide on the Pt(112) surface, J. Pancíř, I. Haslingerová, and P. Nachtigall, Chem. Phys. 119, 289 (1988). 4. Quantum chemical topological study of interaction of carbon monoxide on the Pt(112) surface, J. Pancíř, I. Haslingerová, and P. Nachtigall, Coll. Czech. Chem. Commun. 53, 2064 (1988). 5. Theoretical study of CO chemisorption on Ni, Cu, and Pt surfaces, J. Pancíř, I. Haslingerová, and P. Nachtigall, Chemické Listy 82, 1 (1988). 6. Calculation of the Si-H bond energies for the monohydride phase of Si(100), P. Nachtigall, K. D. Jordan, and K. C. Janda, J. Chem. Phys. 95, 8652 (1991). 2

3 7. Theoretical Study of the Low-Lying Triplet and Singlet States of Diradicals: 1. Tetramethyleneethane, P. Nachtigall and K. D. Jordan, J. Amer. Chem. Soc. 114, 4743 (1992). 8. Theoretical Study of the Low-Lying Triplet and Singlet States of Diradicals: 2. Cyclopentadienyltrimethylenemethane, P. Nachtigall, P. Dowd, and K. D. Jordan, J. Amer. Chem. Soc. 114, 4747 (1992). 9. Theoretical Study of the Low-Lying Triplet and Singlet States of Tetramethyleneethane: Prediction of a Triplet below Singlet State at the Triplet Equilibrium Geometry, P. Nachtigall and K. D. Jordan, J. Amer. Chem. Soc. 115, 270 (1993). 10. Ab initio Calculations of the Energy of Recombinative Hydrogen Desorption from the Monohydride Phase of Si(100), P. Nachtigall, C. Sosa, K. D. Jordan, J. Phys. Chem. 97, (1993). 11. Comment on Temperature Programmed desorption of molecular hydrogen from a Si(100)-2x1 surface: Theory and experiment, P. Nachtigall and K. D. Jordan, J. Chem. Phys. 101, 2648 (1994). 12. Theoretical study of the mechanism of recombinative hydrogen desorption from the Monohydride phase of Si(100): The role of defect migration, P. Nachtigall, C. Sosa, and K. D. Jordan, J. Chem. Phys. 101, 8073 (1994). 13. Barriers for Hydrogen Atom Diffusion on the Si(100)-2x1 Surface, P. Nachtigall and K. D. Jordan, J. Chem. Phys. 102, 8249 (1995). 14. Si adatom binding and diffusion on the Si(100) surface. Comparison of ab initio, semiempirical, and empirical potential results, A. P. Smith, J. K. Wiggs, H. Jonsson, H. Yan, L R. Corrales, P. Nachtigall, and K. D. Jordan, J. Chem. Phys. 102, 1044 (1995). 15. Investigation of the Reliability of Density Functional Methods for Studying Reactions of Gas Phase Silanes and Reactions of Hydrogen on Silicon Surfaces: H 2 Elimination Processes, P. Nachtigall, K. D. Jordan, A. P. Smith, and H. Jonsson, J. Chem. Phys. 104, 148 (1996). 16. Investigation of Hybrid MCSCF-DFT Approaches for Excited States, P. Borowski, K. D. Jordan, J. Nichols, and P. Nachtigall, Theor. Chem. Acc. 99, 135 (1998). 17. Water photolysis in rare gas environment: the CASPT2 excited state H 2 O(A)-Ar potential, D. Nachtigalloá, P. Slavíček, P. Nachtigall, P. Jungwirth, Collect. Czech. Chem. Commun 63, 1321 (1998). 18. Reliability of DFT methods for description of Cu sites and their interaction with NO in zeolites, D. Nachtigallová, M. Davidová, and P. Nachtigall, Collect. Czech. Chem. Commun. 63, 1202 (1998). 19. Investigation of the potential energy surfaces for the ground X 1 A 1 and excited C 1 B 2 electronic states of SO 2, P. Nachtigall, J. Hrušák, O. Bludský, and S. Iwata, Chem. Phys. Letters 303, 441 (1999). 20. Assessment of the single-root multireference Brillouin-Wigner coupled cluster method. Test calculations on CH 2, SiH 2, and twisted ethylene, J. Pittner, P. Nachtigall, P. Čársky, J. Mášik, and I. Hubač, J. Chem. Phys., 110, (1999). 21. Coordination and siting of Cu + ions in ZSM-5: A combined quantum mechanics/interatomic potential function study, D. Nachtigallová, P. Nachtigall, M. Sierka, and J. Sauer, Phys. Chem. Chem. Phys., 1, 2019 (1999). 22. The Calculation of the Vibrational States of SO 2 in the C 1 B 2 Electronic State up to the SO( 3 Σ - )+O( 3 P) Dissociation Limit, O. Bludský, P. Nachtigall, J. Hrušák, and P. Jensen, Chem. Phys. Letters, 318, 607 (2000). 3

4 23. Absorption and Resonance Emission Spectra of SO 2 (X 1 A 1 /C 1 B 2 ) Calculated from Ab Initio Potential Energy and Transition Dipole Moment Surfaces, D. Xie, H. Guo, O. Bludský, and P. Nachtigall, Chem. Phys. Letters, 329, 503 (2000). 24. Coordination change of Cu + sites in ZSM-5 on excitation in the triplet state: understanding of the photoluminescence spectra, P. Nachtigall, D. Nachtigallová and J. Sauer, J. Phys. Chem. B, 104, 1738 (2000). 25. State-specific Brillouin-Wigner multireference coupled cluster study of the singlet-triplet separation in the tetramethyleneethane diradical, J. Pittner, P. Nachtigall, P. Čársky, and I. Hubač, J. Phys. Chem. A, 105, 1354 (2001). 26. The Concerted Use of Slab and Cluster Models in and Ab Initio Study of Hydrogen Desorption from the Si(100) Surface, J. A. Steckel, T. Phung, K. D. Jordan, and P. Nachtigall, J. Phys. Chem. B, 105, 4031 (2001). 27. Coordination of Cu + and Cu 2+ ions in ZSM-5 in the vicinity of two framework Al atoms, D. Nachtigallová, P. Nachtigall, and J. Sauer, Phys. Chem. Chem. Phys., 3, 1552 (2001). 28. Computational Study of Interaction of Cu + with Ferrierite: Structure, Coordination, and Photoluminescence Spectra, P. Nachtigall, M. Davidová, D. Nachtigallová, and J. Sauer, J Phys. Chem. B, 105, 3510 (2001). 29. "Non-adiabatic interactions between the ground and low-lying excited electronic states: Vibronic states of the Cl-HCl complex", P. Ždánská, D. Nachtigallová, P. Nachtigall, and P. Jungwirth, J. Chem. Phys., 115, 5974 (2001). 30. "Characterization of Ag + Sites in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study", M. Šilhan, D. Nachtigallová, and P. Nachtigall, Phys. Chem. Chem. Phys., 3, 4791 (2001). 31. "RI-MP2 calculations with extended basis sets promissing tool for study of H- bonded and stacked DNA base pairs", P. Jurečka, P. Nachtigall, and P. Hobza, Phys. Chem. Chem. Phys., 3, 4578 (2001). 32. "On the existence of Cu(I) dimers in ZSM-5 - A Computational Study", P. Spuhler, M. C. Holthausen, D. Nachtigallová, P. Nachtigall, and J. Sauer, Chemistry - A European Journal, 8, 2099 (2002). 33. Suitability of the computational chemistry methods for the description of properties of transition metals in zeolites, M. Davidová and P. Nachtigall, Chemické listy, 96, 870 (2002). 34. Interaction of Small Molecules with Transition Metal Ions in Zeolites: The Effect of the Local Environment, P. Nachtigall, M. Davidová, M. Šilhan, D. Nachtigallová, Studies in Surface Science and Catalysis, 142, (2002). 35. Theoretical investigation of the effect of the rare gas matrices on the vibrational spectra of solvated molecular ions: Cu + CO, O. Bludský, M. Šilhan, and P. Nachtigall, J. Chem. Phys.,117, 9298 (2002). 36. Davidová Markéta, Nachtigallová Dana, Bulánek R., Nachtigall Petr: Characterization of the Cu+ Sites in High-silica Zeolites Interacting with CO Molecule: Combined Computational and Experimental Study. J. Phys. Chem. B, 107, 2327 (2003). 37. Šilhan M., Nachtigall P. Bludský O.: Theoretical investigation of the vibrational dynamics of Ag+CO solvated in the Ne matrix. Chem. Phys. Letters, 375, 54 (2003). 38. Kučera J., Nachtigall P.: Coordination of Alkali Metal Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study. Phys. Chem. Chem. Phys., 5, 3311 (2003). 4

5 39. Bludský O., Šilhan M., Nachtigallová D., Nachtigall P.: Calculations of sitespecific CO stretching frequencies for copper carbonyls in various environments with the near spectroscopic accuracy. J. Phys. Chem. A, 107, (2003). 40. Kučera J., Nachtigall P.: Theoretical Study of Pyrrol Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models, Collect. Czech. Chem. Commun., 68, 1848 (2003). 41. Honzíček Jan, Nachtigall P., Císařová I., Vinklárek J.: Synthesis and Characterization of Vanadocene(IV) Carboxylates: Combined Experimental and Computational Study, J. Organomet. Chem., 689, 1180 (2004). 42. Wu R., Brutschy B., Nachtigall P., Structure and hydrogen bonding of 2- aminopyridine (H 2 O) n (n=1,2) studied by infrared ion depletion spectroscopy, Phys. Chem. Chem. Phys., 6, 515 (2004). 43. Wu R., Vaupel S., Nachtigall P., Brutschy B., Structure and hydrogen bonding of different isomers of 2-aminopyridine center dot NH3 studied by IR/R2PI spectroscopy, J. Phys. Chem. A, 108, 3338 (2004). 44. Kučera J., Nachtigall P.: Pyrol jako testovací molekula k charakterizaci ZSM-5 s ionty alkalických kovů: Kombinace teoretické a experimentální studie. Chem. Listy, 97, 1070 (2003). 45. Nachtigall Petr, Davidová Markéta, Nachtigallová Dana, Sauer Joachim: The effect of zeolite framework on the NO interaction with Cu + ions in zeolites. J. Phys. Chem. B, 108, (2004). 46. Honzíček Jan, Vinklárek Jaromír, Nachtigall Petr: A density functional study of EPR hyperfine coupling for vanadocene (IV) complexes, Chem. Phys., 305, 291 (2004). 47. Bulánek Roman, Čičmanec Pavel, Knotek Petr, Nachtigallová Dana, Nachtigall Petr: Localization of Cu + sites and framework Al positions in high-silica zeolites: Combined experimental and theoretical study. Phys. Chem. Chem. Phys, 6, 2003 (2004). 48. Kučera J., Nachtigall P. *, Kotrla J., Košová G., Čejka J.: Pyrrole as a probe molecule for characterization of basic sites in ZSM-5: Combined FTIR spectroscopy and computational study. J. Phys. Chem. B, 108 (2004) D. Nachtigallová, P. Nachtigall, O. Bludský: Calculations of site specific streching frequencies for CO adsorbed on Li + /ZSM-5, Phys. Chem. Chem. Phys., 6 (2004) Ota Bludský, Petr Nachtigall, Pavel Čičmanec, Petr Knotek, Roman Bulánek: Characterization of the Cu + sites in MFI zeolites: combined computational and experimental study, Catal. Today, 100 (2005) Bludský O., Šilhan M., Nachtigall P., Bucko T, Benco L., Hafner J: Theoretical investigation of CO interaction with copper sites in zeolites: periodic DFT and hybrid quantum mechanics/interatomic potential function study, J. Phys. Chem. B, 109 (2005) Jan Kučera and Petr Nachtigall: 27 Al NMR chemical shifts do not correlate with average T-O-T angles: Theoretical study of MCM-58 zeolite, Studies in Surface Science and Catalysis, 158 (2005) P. Nachtigall, O. Bludský, D. Nachtigallová, P. Čičmanec, H. Drobná, R. Bulánek: Characterization of Cu + sites in FER: Combined computational and experimental TPD study, Studies in Surface Science and Catalysis, 158 (2005) Nachtigall P.: Applications of quantum chemical methods in zeolite science, Studies in Surface Science and Catalysis, 157 (2005)

6 55. O. Bludský, D. Nachtigallová, R. Bulánek, and P. Nachtigall: Combined theoretical and experimental study of the site-specificity of vibrational dynamics of CO adsorbed on monovalent metal cations in zeolites, Studies in Surface Science and Catalysis, 158 (2005) Jan Kučera and Petr Nachtigall: A simple correlation between average T-O-T angles and 27 Al MAS NMR chemical shifts does not hold in high-silica zeolites, Microporous and Mesoporous Materials, 85 (2005) C. Otero Areán, G. Turnes Palomino, E. Garrone, D. Nachtigallová, P. Nachtigall: Combined Theoretical and FTIR Spectroscopic Studies of Hydrogen Adsorption on the Zeolites Na-FER and K-FER, J. Phys. Chem. B, 110 (2006) P. Nachtigall, R. Bulánek: Theoretical investigation of site-specific characteristics of CO adsorption complexes in the Li + -FER zeolite, Appl. Catal. A, 307 (2006) P. Nachtigall, E. Garrone, G. Turnes Palomino, M. Rodríguez Delgado, D. Nachtigallová and C. Otero Areán FTIR spectroscopic and computational studies on hydrogen adsorption on the zeolite Li-FER, Phys. Chem. Chem. Phys., 8 (2006) E. Garrone, R. Bulánek, K. Frolich, C. Otera Areán, M. Rodríguez Delgado, G. Trunes Palomino, D. Nachtigallová, P. Nachtigall, Single and Dual Cation Sites in Zeolites: Theoretical Calculations and FTIR Spectroscopic Studies on CO Adsorption on K-FER, J. Phys. Chem. B, 110 (2006) D. Nachtigallová, O. Bludský, C. Otero Areán, R. Bulánek, P. Nachtigall, The vibrational dynamics of carbon monoxide in a confine space CO in zeolites, Phys. Chem. Chem. Phys., 8 (2006) Roman Bulánek, Helena Drobná, Petr Nachtigall, Miroslav Rubeš, Ota Bludský, On the site-specificity of poly-carbonyl complexes in Cu/zeolites: combined experimental and DFT study, Phys. Chem. Chem. Phys, 8 (2006) Nachtigall P. and Sauer J., Applications of quantum chemical methods in zeolite science, Studies in Surface Science and Catalysis, 168, 701 (2007). 64. C. Otero Areán, D. Nachtigallová, P. Nachtigall, E. Garrone, M. Rodríguez Delgado, Thermodynamics of reversible gas adsorption on alkali-metal exchanged zeolites The interplay of infrared spectroscopy and theoretical calculations, Phys. Chem. Chem. Phys., 9 (2007) P. Nachtigall, M. Rodríguez Delgado, K. Frolich, R. Bulánek, G. Turnes Palomino, C. López Bauçà and C. Otero Areán, Periodic density functional and FTIR spectroscopic studies on CO adsorption on the zeolite Na-FER, Microporous Mesouporous Mater., 106 (2007) P. Jansa, V. Macháček, P. Nachtigall, V. Wsól, and M. Svobodová, Coordination Compounds Based on 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic Acid, Molelcules, 12 (2007) P. Nachtigall, K. Frolich, H. Drobná, O. Bludský, D. Nachtigallová, and R. Bulánek, FTIR Study of CO Interactions with Li + Ions in Micro- and Mesoporous Matrices: Coordination and Localization of Li + Ions, J. Phys. Chem. C, 111 (2007) C. Otero Areán, M. Rodriguez Delgado, C. López Bauca, L. Vrbka, and P. Nachtigall, Carbon monoxide adsorption on low-silica zeolites from single to dual and multiple cation sites, Phys. Chem. Chem. Phys., 9 (2007) C. Otero Areán, M. Rodriguez Delgado, K. Frolich, R. Bulánek, A. Pulido, G. Fiol Bibiloni, and P. Nachtigall, Computational and FTIR spectroscopic studies on CO adsorption on the zeolites Na-ZSM-5 and K-ZSM-5: evidence of dual cation sites, J. Phys. Chem. C, 112 (2008)

7 70. O. Bludský, M. Rubeš, P. Soldán, P. Nachtigall, Investigation of the benzenedimer potential energy surface: DFT/CCSD(T) correction scheme, J. Chem. Phys., 128 (2008) M. Rubeš, P. Soldán, P. Nachtigall, O. Bludský, A computational feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems, Open Chem. Phys. J. 1 (2008) D. Nachtigallová, L. Vrbka, O. Bludský, P. Nachtigall, Interaction of acetonitrile with Na-zeolites:adsorption modes and vibrational dynamics in the zeolite channels and cavities, Phys. Chem. Chem. Phys. 10 (2008), J. Přikryl, V. Macháček, P. Jansa, M. Svobodová, A. Růžička, P. Nachtigall, M. Černý, Stable Triazenes Derived from 2-Alkylaminonaphthalenes and 5- Nitrobenzo[c]-1,2-thiazole-3diazonium Hydrogensulfate, Eur. J. Org. Chem. (2008) M. Rubeš, O. Bludský, P. Nachtigall Investigation of the benzene naphthalene and naphthalene naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme, ChemPhysChem 9 (2008) P. Nachtigall, A. Pulido, K. Frolich, R. Bulanek, Evidence of Heterogeneous Dual Cation Sites in Zeolites by Combined IR and DFT Investigation, Stud. Sufr. Sci. Catal. 174 (2008) R. Bulanek, K. Frolich. C. O. Arean, D. Nachtigallova, and P. Nachtigall, Vibrational Dynamics of Small Molecules Adsorbed on Cation Sites in Zeolite Channel Systems: IR and DFT Investigation, Stud. Surf. Sci. Catal. 174 (2008) R. Bulanek, P. Nachtigall, P. Cicmanec, Combined TPD and Theoretical Investigation of CO Desorption from Cu-K-FER Zeolite, Stud. Surf. Sci. Catal. 174 (2008) P. Nachtigall, O. Bludský, L. Grajciar, D. Nachtigallová, M. R. Delgado, and C. O. Areán, Computational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeolite, Phys. Chem. Chem. Phys., 11 (2009) A. Pulido and P. Nachtigall, Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deno x process, Phys. Chem. Chem. Phys., 11 (2009) A. Pulido, P. Nachtigall, M. R. Delgado, C. O. Arean, Computational and VTIR spectroscopic studies on carbon monoxide adsorption on zeolite Ca-A, Chemphyschem, 10 (2009) A. Pulido, P. Nachtigall, A. Zukal, I. Dominguez, J. Čejka, The adsorption of CO 2 on Na-FER: the bridged CO 2 complexes formed between two extra-framework cations, J. Phys. Chem. C, 113 (2009) M. Rubeš, P. Nachtigall, J. Vondrášek, O. Bludský, Structure and Stability of the Water-Graphite Complexes, J. Phys. Chem. C, 113 (2009) R. Bulánek, I. Voleská, E. Ivanova, K. Hadjiivanov, P. Nachtigall, Localization and Coordination of Mg 2+ Cations in Ferrierite: Combined FTIR Spectroscopic and Computation Investigation of CO Adsorption Complexes, J. Phys. Chem. C, 113 (2009) C. O. Areán, G. T. Palomino, M. R. Llop Carayol, A. Pulido, M. Rubeš, O. Bludský, P. Nachtigall, Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation Chem. Phys. Letters, 477 (2009) A. Pulido, M. R. Delgado, O. Bludsky, M. Rubes, P. Nachtigall, C. O. Arean, Combined DFT/CC and IR spectroscopic studies on carbon dioxide adsorption on the zeolite H-FER Energy Environ. Sci., 2 (2009)

8 86. A. Pulido, P. Nachtigall, Correlation between catalytic activity and metal cation coordination: NO decomposition over Cu-zeolites, ChemCatChem, 1 (2009) L. Grajciar, A. Pulido, C. Oter-Arean, P. Nachtigall, Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER., Phys. Chem. Chem. Phys., 12 (2010) P. Nachtigall and C. Otero Arean, Themed Issue on characterization of adsorbed species Editorial, Phys. Chem. Chem. Phys. 12 (2010), A. Zukal, A. Pulido, B. Gil, P. Nachtigall, O. Bludský, M. Rubeš, J. Čejka, Experimental and theoretical determination of adsorption heats of CO 2 over alkali metal exchanged ferrierites with different Si/Al ratio, Phys. Chem. Chem. Phys. 12 (2010), M. Rubeš, J. Kysilka, P. Nachtigall, O. Bludský, DFT/CC investigation of physical adsorption on graphite (0001) surface, Phys. Chem. Chem. Phys., 12 (2010) Lukáš Grajciar, Ota Bludský, Petr Nachtigall, Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF, J. Phys. Chem. Lett., 1 (2010) Wieslaw J. Roth, Oleksiy V. Shvets, Mariya Shamzhy, Pavla Chlubná, Martin Kubů, Petr Nachtigall, and Jiří Čejka, The first post-synthesis transformation of 3- dimensional framework into a lamellar zeolite with modifiable architecture, J. Am. Chem. Soc., 133 (2011) O. Bludský, P. Nachtigall, V. Špirko, Vibrational dynamics of adsorbed CO 2 : separability of the CO 2 asymmetric stretching mode, Collect. Czech Chem. Commun. 76 (2011) C. O. Arean, M. R. Delgado, G. F. Bibiloni, O. Bludsky, P. Nachtigall, Variable temperature IR spectroscopic and theoretical studies on CO2 adsorbed in the zeolite K-FER, ChemPhysChem, 12 (2011) A. Zukal, C. O. Arean, M. R. Delgado, P. Nachtigall, A. Pulido, J. Mayerova, J. Čejka, Combined volumetric, infrared spectroscopic and theoretical investigation of CO2 adsorption on Na-A zeolite, Microporous Mesoporous Mater., 146 (2011) Roman Bulanek, Karel Frolich, Dana Nachtigallová, Angeles Pulido, Petr Nachtigall, Population and Properties of Heterogeneous Dual Sites in Cu,M-FER Zeolites: Combined Experimental and Theoretical Investigation, J. Phys. Chem. C, 115 (2011) Grajciar, L.; Wiersum, A. D.; Llewellyn, P.; Chang, J.-S.; Nachtigall, P., Understanding CO2 adsorption in CuBTC MOF : comparing hybrid DFT-ab initio calculations with microcalorimetry experiments. J. Phys. Chem. C 115 (2011) Jiří Kysilka, Miroslav Rubeš, Lukáš Grajciar, Petr Nachtigall, Ota Bludský, The accurate description of argon and water adsorption on surfaces of graphene-based carbon allotropes., J. Phys. Chem. A, 115 (2011) Chen, L.; Grajciar, L.; Nachtigall, P.; Duren, T., Accurate Prediction of Methane Adsorption in a Metal-Organic Framework with Unsaturated Metal Sites by direct Implementation of an ab-initio derived Potential Energy Surface into GCMC simulation J. Phys. Chem. C. 115 (2011) P. Nachtigall, M. R. Delgado, D. Nachtigallova, and C. O. Arean, The nature of cationic adsorption sites in alkaline zeolites single, dual and multiple cation sites Phys. Chem. Chem. Phys., 14 (2012) Petr Nachtigall, Lukáš Grajciar, Joaquín Pérez-Pariente, Ana B. Pinar, Arnošt Zukal and Jiří Čejka, Control of CO 2 adsorption heats by the Al distribution in FER zeolites : Effect of synthesis conditions Phys. Chem. Chem. Phys. 14 (2012)

9 IV. POZVANÉ PĚDNÁŠKY NA MEZINÁRODNÍCH KONFERENCÍCH 1. P. Nachtigall: Overlap Between Experimental and Theoretical Studies of Transition Metal Ion /Zeolites Systems, Plenary lecture at 33 rd Symposium on Catalysis, November 5-6, 2001, Prague, Czech Republic. 2. P. Nachtigall: Theoretical investigation of spectroscopic properties of metal ion exchanged high-silica zeolites, Plenary lecture at 9 th Polish Zeolite Forum Zeolites Synthesis, Adsorption, Catatlysis Wysowa Zdrój, Polsko, September 23-26, P. Nachtigall: Interaction of Small Molecules with Active Sites in Transition-metal Ion-Zeolite Systems, Invited talk at Symposium Uncovering Elementary Stpes in Catalysis: From the Isolated Molecule to the Bulk, November 2003, Berlin. 4. P. Nachtigall: Theoretical Investigation of Metal Cation/Zeolite Systems. Invited lecture at Catalysis: Nanotechnology with a Past, Berlin, May 22-24, P. Nachtigall Theoretical Investigation of Catalytically Active Sites in Metal Exchanged Zeolites Invited lecture at 11th International Conference on Theoretical Aspects of Catalysis, Berlin, June 11-14, P. Nachtigall: Vibrational dynamics of small molecules adsorbed in confined space of zeolite channels, Invited talk at Symposium on Molecular and Materials Modeling, Pittsburgh, USA, May 25-26, P. Nachtigall: Vibrational dynamics of small molecules adsorbed in confined space of zeolite channels and cavities. Plenary lecture at VII AIZ Conference, July 1-4, 2007, Torino, Italy. 8. P. Nachtigall: Vibrational Dynamics of Small Molecules Adsorbed in Confined Space of Zeolite Channels. Invited lecture at Sonderforschungsbereich on oxidation catalysis (organized by Prof. Roduner), October 6-8, 2008, Hirschegg, Austria. 9. P. Nachtigall: "Metal cation sites in zeolites: structure-characterization-reactivity" Plenary lecture at Sonderforschungsbereich on oxidation catalysis (organized by Prof. Roduner), October 6-8, 2008, Hirschegg, Austria. 10. P. Nachtigall: CO 2 adsorption on single-, dual-, and multiple-cation sites in molecular sieves. Plenary Lecture at Advance porous materials for CO 2 adsorption, Liblice, May P. Nachtigall: Vibrational dynamics of molecules adsorbed in microporous materials, Invited lecture on The 3 rd International Kyushu Colloid Colloquium Soft Assemblies and Particles in Solution and Interfaces, September 23-24, 2010, Fukuoka, Japan. 12. P. Nachtigall: Vibrational dynamics of molecules adsorbed in porous materials: bridging theory and experiment, Invited lecture at CECAM workshop Gas separation and gas storage using porous materials May 17-19, 2010, Lausaunne, Switzerland. 9

10 13. P. Nachtigall and A. Pulido: Theoretical Investigaion of Structure-Catalytic Activity Relationship in Cu-Zeolites, Invited lecture at Workshop Challenges in Zeolite Synthesis and Catalysis, Liblice, July 10-13, P. Nachtigall and O. Bludsky: Towards reliable modeling of dispersion interactions with graphitic surfaces. Keynote Lecture (invited) at International Conference on Nanoscopic Colloid and Surface Science (NCSS2010), September 19-22, 2010, Makuhari Messe, Chiba, Japan. 15. P. Nachtigall: Quantum Chemsitry in Adsorption Studies, Invated lecture, School on Adsorption on Porous Materials, Prague, March 14-15, P. Nachtigall: Coordination of extra-framework metal cations: effects on adsorption and catlytic properties of zeolites. Keynote Lecture on 5th International FEZA Conference, July 3-7, 2011 Valencia, Spain. 17. P. Nachtigall: Catalysis by MOFs: theoretical investigations, Invited lecture at Workshop on Topics in Catalysis, Jeju Island, Korea, August 3-5, P. Nachtigall: Quantum Chemical Investigations of adsorption in zeolites and MOFs, Invited lecture at 2012 International Nanoporous Materials Workshop, KAIST, Daejeon, Korea, March 2-3, V. DISERTAČNÍ A HABILITAČNÍ PRÁCE Disertační práce s názvem Theoretical study of Processes on the Si(100) Surfaces vypracovaná pod vedením Prof. K. D. Jordana byla obhájena v roce 1995 na Univerzitě v Pittsburghu, USA. Habilitační práce s názvem Development and Application of DFT methods for the study of chemical reactivity and catalysis byla obhájena v roce 2000 v oboru Fyzikální chemie na Univerzitě v Pardubicích. VI. ÚČAST NA ŘEŠENÍ GRANTŮ Níže jsou uvedeny pouze projekty, na kterých se aplikant podílel jako řešitel nebo spoluřešitel a nikoliv projekty, kde byl/je pouze členem řešitelského týmu (s vyjímkou dvou již ukončených projektů typu Center excelence, u kterých je explicitně uvedeno, že aplikant byl pouze členem řešitelského týmu): Metal ion sites in high silica zeolite matrices Theoretical and experimental studies of the structure and activity in reactions of NOx abatement Volkswagen-Stiftung I/72937, , řešitel (partnerské pracoviště: Humboldt- Universität, Prof. J. Sauer) Interakce vodíku s povrchem křemíku Si(100)2x1: srovnání klastrového modelu a slabmodelu GAAV C , 1997, řešitel. 10

11 Rozšíření výuky kvantové chemie o praktické aplikace kvantově chemických metod, FRVŠ 0331/99, 1999, řešitel (na Univerzitě Pardubice) Teoretické studium interakce kationtů tranzitních kovů se zeolity GAČR 203/00/0637, , řešitel Centrum komplexních molekulových systémů a biomolekul MŠMT LN00A032, , člen řešitelského týmu (koordinátor Prof. Hobza, ÚFCH AV ČR) Charakterizace zeolitů s mimomřížkovými kationty: propojení teoretického a experimentálního přístupu GA ČR 203/06/0324, , řešitel. Přenos energie a náboje v biomolekulách a komplexních molekulových systémech MŠMT LC512 (Centrum), , člen řešitelského týmu (Koordinátor Prof. Hobza ÚOCHB AV ČR) Kombinované teoretické a experimentální studium interakce plynů se zeolity: adsorpce, separace a ukládání plynů, GA ČR 203/09/0143, , řešitel. Modelování fyzisorpce vodíku a skleníkových plynů v porézních materiálech MŠMT 10032, , řešitel (spolupráce s Prof. K.D. Jordanem, University of Pittsburgh, AmVis) MOFs as Catalysts and Adsorbents: Discovery and Engeneering of Materials for Inustrial Applications 7 FP - EU NMP3-LA , , spoluřešitel (řešitel, TOTAL, Francie) MŠMT - 7E09111 (dofinancování EU projektu) Mezimolekulové interakce v molekulových krystalech a proteinech GA ČR P208/10/0725, , spoluřešitel (řešitel Dr. Bludský, ÚOCHB AV ČR) Vývoj nových nanoporézních adsorbentů a katalyzátorů projekt na podporu excellence GA ČR P106/12/G015, , spoluřešitel. (Řešitel Prof. Čejka, ÚFCH AV ČR) V Praze dne Petr Nachtigall 11