| 2001 | 2002 | 2003 | 2004 | 2005 | 2006 | 2007 | 2008 | 2009 | |
| 1991 | 1992 | 1993 | 1994 | 1995 | 1996 | 1997 | 1998 | 1999 | 2000 |
| 1981 | 1982 | 1983 | 1984 | 1985 | 1986 | 1987 | 1988 | 1989 | 1990 |
| 1968-1980 |
"Nonadiabatic Dynamics and Simulation of Time Resolved Photoelectron Spectra within Time Dependent Density Functional Theory: Ultrafast Photoswitching in Benzylideneaniline"
J. Chem. Phys., 129, 164118 (2008)
"Absorption Enhancement and Conformational Control of Peptides by Small Silver Clusters"
Phys. Rev. Lett., 101, 213001 (2008)
"Structural and Optical Properties of Metallic Cluster-Biomolecule Hybrid Systems"
book chapter in Elsevier
"Tailored Laser Fields as a Tool for Analysis and of Dynamical Processes in Molecules and Clusters"
book chapter in Elsevier
"Probing the Dynamics of the Transition State and the Role of Internal Vibrational Energy Redistribution in Clusters"
book chapter in Elsevier
"Tailoring Functionality of Clusters and their Complexes with Biomolecules by Size, Structures and Lasers"
book chapter submitted to Elsevier
"Stoichiometric Zirconium Oxide Cations as Potential Building Blocks for Cluster Assembled Catalysts"
J. Am. Chem. Soc., 130, 13912 (2008)
"Probing the Electronic Structure and Chemical Bonding of Gold Oxides and Sulfides in AuOn- and AuSn- (n=1,2)"
J. Am. Chem. Soc., 130, 9156 (2008)
"A DFT Study of EPR Parameters in Cu(II) Complexes of the Octarepeat Region of the Prion Protein"
Phys. Chem. Chem. Phys., 10, 4573 (2008)
"Ultrafast Dynamics in Noble Metal Clusters; The Role of Internal Vibrational Redistribution"
Chem. Phys., 350, 111 (2008)
"Nonadiabatic Dynamics within the Time Dependent Density Functional Theory: Ultrafast Photodynamics in Pyrazine"
Chem. Phys., 349, 319 (2008)
"Influence of Charge State on the Mechanism of CO Oxidation on Gold Clusters"
J. Am. Chem. Soc., 130, 1694 (2008)
"Absorption Properties of Cationic Silver Cluster Tryptophan Complexes: A Model for Photoabsorption and Photoemission in Nanoparticle-Biomolecule Hybrid Systems"
Chem. Phys. 343, 372 (2008)
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2007
"Optimal control of mode-selective femtochemistry in multidimensional systems"
Phys. Rev. A 76, 031405 (2007)
"Mass-selected Ag3 clusters soft-landed onto MgO/Mo(100): Femtosecond photoemission and first principle simulations"
Eur. Phys. J. D 45, 477 (2007)
"Optical properties of small silver clusters supported at MgO"
Eur. Phys. J. D 45, 471 (2007)
"Analysis and control of small isolated molecular systems"
in "Analysis and control of ultrafast photoinduced reactions
Eds. O. Kühn and L. Wöste, Springer Series in Chemical Physics, Springer-Verlag, Berlin Heidelberg 2007
"Complex systems in the gas phase"
in "Analysis and control of ultrafast photoinduced reactions
Eds. O. Kühn and L. Wöste, Springer Series in Chemical Physics, Springer-Verlag, Berlin Heidelberg 2007
"Reactivity of anionic gold oxid3e clusters towards CO: Experiment and theory"
Eur. Phys. J. D 43, 205 (2007)
"Dynamical aspects and the role of IVR for the reactivity of noble metal clusters towards molecular oxygen"
Eur. Phys. J. D 43, 201 (2007)
"Photoabsorption and photofragmentation of isolated cationic silver cluster-Tryptophan hybrid systems"
J. Chem. Phys. 127, 134301 (2007)
"Optical absorption of isolated silver cluster-Tryptophan: A joint experimental and theoretical study"
Eur. Phys. J. D 43, 275 (2007)
"Size-dependent dynamics in excited states of gold clusters: From oscillatory motion to photoinduced melting"
J. Chem. Phys. 127, 164312 (2007)
"New reactivity-promoting criterion based on internal vibrational energy redistribution"
PNAS 104, 10314 (2007)
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2006
"Photostabilization of ultracold Rb2 molecule by optimal control"
J. Phys. B, At. Mol. Opt. 39, 1043 (2006)
"Isotope selective ionization of NaK by optimal control; Theory and experiment"
J. Chem. Phys. 125, 214310 (2006)
"Spectroscopy of isolated, mass selected Tryptophan-Ag3 complexes : A model for photoabsorption enhancement in nanoparticle-biomulecule hybrid systems"
J. Chem. Phys.125, 164326 (2006)
"The gas-phase chemistry of cis-diammineplatinum(II) complexes: A joint experimental and theoretical study"
ChemPhysChem 7, 1779-1785 (2006)
"Analysis and control of ultrafast dynamics in clusters"
Femtochemistry VII, Proceedings, Ed. by A. W. Castleman Jr., Elsevier (2006)
"Interactions of CO with AunOm- (n≥4)"
Int. J. Mass. Spectrom. 254, 163 (2006)
"Joint experimental and theoretical investigations of the reactivity of Au2On- and Au3On- (n=1-5) with carbon monoxide"
J. Chem. Phys.125, 204311 (2006)
"Ultrafast dynamics in atomic clusters: Analysis and control"
Proc. Natl. Acad. Sci. 103, 10594-10599 (2006)
"Kinetic analysis of the reaction between (V2O5)n=1,2+"
J. Phys. Chem. B 110, 3015 (2006).
"Optical properties of gas-phase tryptophan-silver cations: Charge transfer from the indole ring to the silver atom"
ChemPhysChem 7, 524-528 (2006).
"Multiple pathways in the photodynamics of a polar π-bond : a case study of Silaethylene"
Chem. Phys. Lett. 418, 377 (2006).
"Emissive properties of silver particles at silver oxide surface defects"
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING 82, 117-123 (2006)
"Ab initio nonadiabatic dynamics study of ultrafast radiationless decay over conical intersections illustrated on the Na3F cluster "
J. Chem. Phys. 125, 024303 (2006).
"Analysis and control of ultrafast dynamics in clusters: Theory and experiment "
Advances in Chem. Phys. 132, 179 (2006).
"Cluster Properties in the regime in which each atom counts"
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2005
"Tailoring the chemical reactivity and optical properties of clusters by size, structures and lasers",
Eur. Phys. J. D 34, 113 (2005).
"Femtosecond Time-Resolved Geometry Relaxation and Ultrafast Intramolecular Energy Redistribution in Ag2Au", ChemPhysChem, 6, 243 (2005).
"Theoretical Exploration of Ultrafast Dynamics in Atomic Clusters; Analysis and Control",
Chem. Rev., 105, 11 (2005).
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2004
M.-C. Heitz, G. Durand, F. Spiegelman, C. Meier, R. Mitrić,
V. Bonačić-Koutecký:
"Ultrafast excited state dynamics of the Na3F cluster:
Quantum wave packet and classical trajectory calculations compared to
experimental results", J. Chem. Phys., 121, 9906 (2004).
G. Durand, M.-C. Heitz, F. Spiegelman, C. Meier, R. Mitrić,
V. Bonačić-Koutecký, J. Pittner:
"Absorption spectra and conformational changes in ground and excited
states of Na3F", J. Chem. Phys., 121, 9898 (2004).
J. Hagen, L. D. Socaciu, J. Le Roux, D. Popolan, T. M. Bernhardt,
L. Wöste, R. Mitrić, H. Noack, V. Bonačić-Koutecký:
"Cooperative effects in the activation of molecular oxygen by anionic
silver clusters", J. Am. Chem. Soc., 126, 3442 (2004).
B. Schäfer-Bung, R. Mitrić,
V. Bonačić-Koutecký, A. Bartelt, C. Lupulescu,
A. Lindinger, Š. Vajda, S. M. Weber, L. Wöste:
"Optimal control of ionization processes in NaK; comparison between
theory and experiment", J. Phys. Chem. A, 108,4175 (2004).
C. Sieber, J. Buttet, W. Harbich, C. Félix, R. Mitrić, V. Bonačić-Koutecký:
"Isomer-specific spectroscopy f metal clusters trapped in a matrix: Ag9",
Phys. Rev. A, 70, 041201-1 (2004).
M. L. Kimble, A. W. Castleman, Jr., R. Mitrić, C. Bürgel, V. Bonačić-Koutecký:
"Reactivity of Pure and Oxidized Atomic Gold Anions Toward Carbon Monoxide; Experiment and Theory",
J. Am. Chem. Soc., 126, 2526 (2004).
V. Bonačić-Koutecký, R. Mitrić, M. Hartmann, J. Pittner:
"Theoretical approach for simulation of femtosecond spectra; new strategies
for optical control of complex systems", Int. J. Quantum Chem., 99, 408 (2004).
Back to the top
2003
A. Fielicke, R. Mitrić, G. Meijer, V. Bonačić-Koutecký, G. v. Helden:
"The Structures of Vanadium Oxide Cluster - Ethene Complexes. A Combined IR Multiple
Photon Dissociation Spectroscopy and DFT Calculation Study",
J. Am. Chem. Soc., 125, 15716 (2003).
W. T. Wallace, R. B. Wyrwas, R. L. Whetten, R. Mitrić, V. Bonačić-Koutecký:
"Oxygen Adsorption on Hydrated Gold Cluster Anions: Experiment and Theory",
J. Am. Chem. Soc., 125, 8408 (2003).
D. R. Justes, R. Mitrić, N. A. Moore, V. Bonačić-Koutecký, A. W. Castleman Jr.:
"Theoretical and Experimental Consideration of the Reactions between VxOy+
and Ethylene", J. Am. Chem. Soc., 125, 6289 (2003).
S. F. Chekmarev, R. Mitrić, V. Bonačić-Koutecký:
"Kinetics and equilibrium of small metallic clusters: Ab initio confinement
molecular dynamics study of Au4", Eur. Phys. J. D, 24, 45 (2003).
R. Mitrić, M. Hartmann, J. Pittner, V. Bonačić-Koutecký:
"New strategies for optimal control of fs-processes illustrated on example
of Na3F2 cluster", Eur. Phys. J. D, 24, 17 (2003).
D. R. Justes, A. W. Castleman Jr., R. Mitrić,
V. Bonačić-Koutecký:
"V2O5+ Reaction with C2H4: Theoretical Consideration of
Experimental Findings", Eur. Phys. J. D, 24, 331 (2003).
R. Mitrić, C. Bürgel, J. Burda, V. Bonačić-Koutecký:
"Structural properties and reactivity of bimetallic silver-gold clusters",
Eur. Phys. J. D, 24, 41 (2003).
E. Franzini, L. De Gioia, P. Fantucci, G. Zampella and
V. Bonačić-Koutecký:
"DFT investigation of the copper binding site in the octarepeat domain of the
prion protein", Inorg. Chem. Comm., 6, 650 (2003).
Back to the top
2002
R. Mitrić, M. Hartmann, J. Pittner, V. Bonačić-Koutecký:
"New strategy for optimal control of femtosecond pump-dump processes",
J. Phys. Chem. A, 106, 10477 (2002).
Š. Vajda, C. Lupulescu, A. Merli, F. Budzyn, L. Wöste, M. Hartmann,
J. Pittner and V. Bonačić-Koutecký:
"Observation and Theoretical Description of Periodic Geometric
Rearrangement in Electronically Excited Nonstoichiometric Sodium-Fluoride Clusters",
Phys. Rev. Lett., 89, 213404, (2002)
C. Ellert, M. Schmidt, H. Haberland and V. Veyret,
V. Bonačić-Koutecký:
"Vibrational Structure in the Optical Response of Small Li-Cluster
Ions", J. Chem. Phys., 117(8), 3711 (2002)
V. Bonačić-Koutecký, J. Burda, M. Ge, R. Mitrić,
M. Ge, G. Zampella, P. Fantucci:
"Density functional study of structural and electronic properties
of bimetallic silver-gold clusters; Comparison with pure gold and silver clusters",
J. Chem. Phys., 117(7), 3120 (2002).
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2001
V. Bonačić-Koutecký, V. Veyret, R. Mitrić:
"Ab initio study of the absorption spectra of Agn
(n=5-8) clusters",
J. Chem. Phys., 115, 10450-10460 (2001).
R. Mitrić, M. Hartmann, B. Stanca, V. Bonačić-Koutecký,
P. Fantucci:
"Ab initio adiabatic dynamics combined with Wigner distribution approach
to femtosecond pump-probe negative ion - to neutral - to positive ion (NeNePo)
spectroscopy of Ag2Au, Ag4 and Au4
clusters", J. Phys. Chem. A, 105,
8892-8905, (2001).
V. Bonačić-Koutecký, M. Hartmann, J. Pittner:
"Theoretical exploration of ultrafast spectroscopy of small clusters",
Eur. Phys. J. D, 16, 133-138 (2001).
M. Hartmann, R. Mitrić, B. Stanca, V. Bonačić-Koutecký:
"Theoretical investigation of the ultrafast NeNePo spectroscopy of Au4 and
Ag4 clusters", Eur. Phys. J. D, 16, 151-155 (2001).
M. Hartmann, J. Pittner, V. Bonačić-Koutecký:
"Ab initio nonadiabatic dynamics involving conical intersection combined
with Wigner distribution approach to ultrafast spectroscopy illustrated on
Na3F2 cluster",
J. Chem. Phys. 114, 2123-2136, (2001).
M. Hartmann, J. Pittner, V. Bonačić-Koutecký:
"Ab-Initio Adiabatic Dynamics Involving Excited States Combined with
Wigner Distribution Approach to Ultrafast Spectroscopy Illustrated on Alkali
Halide Clusters",
J. Chem. Phys. 114, 2106-2122, (2001).
V. Bonačić-Koutecký, M. Hartmann, J. Pittner, H.v.Dam:
"Theoretical exploration of ultrafast spectroscopy of small clusters",
Int. J. Quantum Chem. 84, 714-739, (2001).
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2000
I. Andrianov, V. Bonačić-Koutecký, M. Hartmann,
J. Manz, J. Pittner, K. Sundermann:
"Ab-initio three-dimensional quantum dynamics of Ag3
clusters in
the NeNePo process", Chem. Phys. Lett. 318, 256-262, (2000).
M. Bienati, V. Bonačić-Koutecký, P. Fantucci:
"A theoretical study of the reactivity of Bismuth-Oxide cluster cations
with Ethene in the presence of molecular oxygen",
J. Phys. Chem. A 104 (30), 6983-6992, (2000).
M. Hartmann, J. Pittner, H.v.Dam, V. Veyret, V. Bonačić-Koutecký:
"Theoretical exploration of stationary and of ultrafast spectroscopy of
small clusters", Appl. Phys. B 70, 343-349, (2000).
V. Bonačić-Koutecký, M. Hartmann, J. Pittner, H.v.Dam:
"Theoretical exploration of ultrafast spectroscopy of small clusters",
in Cluster and Nanostructure Interfaces, World Scientific, edited by P. Jena,
S.N. Khana and B.K. Rao, Singapore (2000).
V. Bonačić-Koutecký, M. Hartmann, D. Reichardt, P. Fantucci:
"Theoretical exploration of single and multi state femtosecond nuclear
dynamics of small metallic clusters using the DF method", in
Recent Advances in Density Functional Methods, Part III, edited by
V. Barone, A. Bencini and P. Fantucci, World Scientific, Singapore (2000).
Back to the top
1999
H. Deutsch, J. Pittner, V. Bonačić-Koutecký, K. Becker,
S. Matt, T.D. Märk:
"Theoretical determination of the absolute electron impact ionization
cross-section function for silver clusters Agn (n=2-7)",
J. Chem. Phys. 111, 1964-1971, (1999).
M. Bienati, V. Bonačić-Koutecký, P. Fantucci:
"The electronic structure and magnetic properties of the nickel tetramer
and its partially carbonylated forms", Eur. Phys. J. D 9, 467-473, (1999).
M. Hartmann, J. Pittner, H. v. Dam, V. Bonačić-Koutecký:
"Theoretical study of femtosecond pump-probe signals of nonstoichiometric
alkali halide clusters", Eur. Phys. J. D 9, 393-397, (1999).
V. Bonačić-Koutecký, M. Boiron J. Pittner, P. Fantucci,
J. Koutecký:
"Structural and optical properties of small oxygen doped and pure
silver clusters", Eur. Phys. J. D 9, 183-187, (1999).
V. Bonačić-Koutecký, J. Pittner, M. Boiron, P. Fantucci:
"An accurate relativistic effective-core-potential for excited states
of Ag-atom; Application to study of the absorption spectra of
Agn and Agn+ clusters",
J. Chem. Phys.110, 3876-3886, (1999) .
V. Bonačić-Koutecký, J. Pittner, D. Reichardt, P. Fantucci,
J. Koutecký:
"The Quantum Chemical Approach", in "Metal Clusters" by:
John Wiley & Sons, Ltd. (1999).
Back to the top
1998
V. Bonačić-Koutecký, D. Reichardt, J. Pittner, P. Fantucci,
J. Koutecký:
"Ab Initio Molecular Dynamics for Determination of Structures of
Alkali Metal Clusters and Their Temperatures Behavior; Example of Li9+",
Collect. Czech. Chem. Commun. Vol. 63, 1431-1446, (1998).
V. Bonačić-Koutecký, P. Fantucci, J. Koutecky:
"Electronic Structure of Metal Clusters" in "The Encyclopedia of Computational
Chemistry", Schleyer, P.V.R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.;
Schaefer III, H.F.; Schreiner, P.R. (Eds.); John Wiley & Sons: Chichester, 1998,
Vol 2, pp. 876-892.
V. Bonačić-Koutecký, J. Pittner, D. Reichardt, P. Fantucci,
J. Koutecký:
"Quantum Chemical Study of Electronic and Dynamic Properties
of Metal and Mixed Non-Stoichiometric Clusters",
Czech. J. of Phys., 48 (6/7), 637-658, (1998).
M. Hartmann, J. Pittner, V. Bonačić-Koutecký,
A. Heidenreich, J. Jortner:
"Ultrafast Dynamics of Small Clusters on the Time Scale of Nuclear
Motion",
J. Phys. Chem. A, 102 (23), 4069-4074, (1998).
M. Hartmann, J. Pittner, V. Bonačić-Koutecký,
A. Heidenreich, J. Jortner:
"Theoretical exploration of femtosecond multi state nuclear dynamics
of small clusters",
J. Chem. Phys. 108 (8), 3096-3113, (1998).
Back to the top
1997
V. Bonačić-Koutecký, J. Pittner:
"Ab-initio study of optical response properties of nonstoichiometric
lithium-hydride and sodium-fluoride clusters",
Chem. Phys. 225, 173-187, (1997).
D. Reichardt, V. Bonačić-Koutecký, P. Fantucci,
J. Jellinek:
"Ab initio gradient corrected density functional molecular dynamics;
Investigation of structural and dynamical properties of the Li8 cluster",
Chem. Phys. Lett. 279, 129-139, (1997).
R. S. Berry, V. Bonačić-Koutecký, J. Gaus, Th. Leisner,
J. Manz, B. Reischl-Lenz, H. Ruppe, S. Rutz, E. Schreiber, S. Vajda,
R. de Vivie-Riedle, S. Wolf, and L. Wöste:
"Size-Dependent ultrafast relaxation phenomena in metal clusters",
Chem. Phys. 101, 101-139, (1997).
R. de Vivie-Riedle, J. Gaus, V. Bonačić-Koutecký,
J. Manz, B. Reischl-Lenz, P. Saalfrank:
"Theoretical study of the Absorption Spectrum of the Pseudorotating
Na3(B)", Chem. Phys. 223, 1-14, (1997).
M. Warken, V. Bonačić-Koutecký:
"Quantum mechanical treatment of stationary and dynamical properties
of bound vibrational systems: Application to the relaxation dynamics of
Ag5 after an electron photodetachment", Chem. Phys. Lett. 272,
284 (1997).
V. Bonačić-Koutecký, J. Jellinek, M. Wiechert,
P. Fantucci:
"Ab initio molecular dynamics study of solid- to
liquid-like transitions in
Li9+, Li10 and Li11+ clusters", J. Chem. Phys. 107 (16),
6321-6334 (1997).
D. Reichardt, V. Bonačić-Koutecký, P. Fantucci, J. Jellinek:
"Ab-initio molecular dynamics based on non-local density functional procedure
with Gaussian basis; study of structural and temperature behavior of
metallic clusters" Z. Phys. D 40, 486-489 (1997).
V. Bonačić-Koutecký, J. Pittner, R. Pou-Amerigo,
M. Hartmann:
"Ab-initio study of structural and optical properties of nonstoichiometric
alkalimetal-oxides", Z. Phys. D 40, 445-447 (1997).
V. Bonačić-Koutecký, J. Pittner,
J. Koutecký:
"Ab-initio study of optical response properties of nonstoichiometric
lithium-hydride and sodium-fluoride clusters with one- and
two-excess electrons", Z. Phys. D 40, 441-444 (1997).
Back to the top
1996
H. Deutsch, K. Becker, J. Pittner, V. Bonačić-Koutecký,
S. Matt, T.D. Märk:
"Semiclassical calculations of the cross section for
electron-impact ionization of C60", J. Phys. B: At. Mol. Opt. Phys.
29, 5175-5181 (1996).
R. De Vivie-Riedle, J. Gaus, V. Bonačić-Koutecký,
J. Manz, B. Reischl, S. Rutz, E. Schreiber, L. Wöste:
"Pulse Width Controlled Molecular Dynamics: Symmetric Stretch Versus
Pseudorotations in Na3(B)", in "Femtochemistry", ed. M. Chergui,
World Scientific Publ., Singapore, 1996.
V. Bonačić-Koutecký, J. Pittner,
J. Koutecký:
"Ab-initio study of structural and optical response
properties of excess-electron lithium-hydride and sodium-fluoride
clusters", Chem. Phys., 210, 313 (1996).
P. Fantucci, V. Bonačić-Koutecký,
J. Jellinek, M. Wiechert, R. J. Harrison, M. F. Guest:
"Ab initio Hartree-Fock Molecular Dynamics
with Parallel Processing; Application to
small neutral and charged Lin clusters",
Chem. Phys. Lett., 250 47 (1996).
V. Bonačić-Koutecký, J. Pittner, C. Fuchs,
P. Fantucci, M. F. Guest, J. Koutecký:
"Ab Initio Predictions of Structural and
Optical Response Properties
of Nan+ Clusters: Interpretation of
Depletion Spectra at Low Temperature", J. Chem. Phys., 104, (4),
1427 (1996).
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1995
B. Vezin, Ph. Dugourd, C. Bordas, D. Rayane, M. Broyer,
V. Bonačić-Koutecký, J. Pittner, C. Fuchs, J. Gaus,
J. Koutecký:
"Electronic Properties and Geometric Structures of Li5H
and Li9H from Optical Absorption Spectra", J. Chem. Phys., 102,
2727 (1995).
V. Bonačić-Koutecký, L. Cešpiva,
P. Fantucci, C. Fuchs, J. Koutecký, J. Pittner:
"Quantum Chemical Interpretation of Optical Response of Small
Metal Clusters", in the Comments on Atomic and Molecular Physics,
Vol. 31, (3-6), 233 (1995).
Back to the top
1994
J. Jellinek, V. Bonačić-Koutecký,
P. Fantucci, M. Wiechert:
"Ab initio Hartree-Fock self-consistent-field
molecular dynamics study of structure and dynamics
of Li8", J. Chem. Phys., 101, 10092 (1994).
H. Deutsch, T.D. Märk, V. Tarnovsky, K. Becker,
C. Cornelissen, L. Cešpiva,
V. Bonačić-Koutecký:
"Measured and Calculated Absolute Total
Cross-Sections for the Single Ionization of CFx and NFx
by Electron Impact", Int. J. Mass. Spectrom. Ion Proc.,
137, 77 (1994).
V. Bonačić-Koutecký, L. Cešpiva,
P. Fantucci, C. Fuchs, M.F. Guest, J. Koutecký, J. Pittner:
"The Geometric Structures and the Optical Response
Properties of Small NanMg Clusters", Chem. Phys.,
186, 275 (1994).
V. Bonačić-Koutecký, P. Fantucci, J. Koutecký:
"Quantum Chemistry of Clusters", in `Clusters of Atoms and Molecules',
ed. H. Haberland, Springer-Verlag, Heidelberg, Chemical Physics (52), 1994, S.15-49.
V. Bonačić-Koutecký, L. Cešpiva, P. Fantucci,
J. Koutecky:
"Effective Core Potential - Configuration Interaction Study
of Electronic Structure and Geometry of Small Anionic Agn Clusters;
Predictions and Interpretation of Photodetachment Spectra", J. Chem. Phys.,
100, 490 (1994).
Back to the top
1993
J. Gaus, K. Kobe, V. Bonačić-Koutecký,
H. Kühling, J. Manz, B. Reischl, S. Rutz, E. Schreiber,
L. Wöste:
"Experimental and Theoretical Approach to the Pseudorotating
Na3(B)", J.Phys.Chem., 97, 12509 (1993).
V. Bonačić-Koutecký, P. Fantucci, C. Fuchs, C. Gatti,
J. Pittner, S. Polezzo:
"Ab Initio Predictions of Optically Allowed Transitions in Na20;
Nature of Excitations and Influence of Geometry", Chem. Phys. Letters,
213, 522 (1993).
V. Bonačić-Koutecký, J. Gaus, M. F. Guest,
L. Cešpiva, J. Koutecký:
"Ab initio CI Study of the Electronic Structure and Geometry
of Neutral and Cationic Hydrogenated Lithium Clusters: Predictions and
Interpretation of Measured Properties", Chem. Phys. Letters,
206, 528 (1993).
H. Deutsch, C. Cornelissen, L. Cešpiva,
V. Bonačić-Koutecký, D. Margreiter, T. D. Märk:
"Total Electron Impact Ionization Cross Sections of Free Molecular
Radicals: the Failure of the Additivity Rule Revisited", Int. J. Mass.
Spectrom. Ion Proc., 129, 43 (1993).
V. Bonačić-Koutecký, L. Cešpiva, P. Fantucci,
J. Koutecký:
"Effective Core Potential - Configuration Interaction Study
of Electronic Structure and Geometry of Small Neutral and Cationic Agn
Clusters; Predictions and Interpretation of Measured Properties",
J. Chem. Phys., 98, 7981 (1993).
V. Bonačić-Koutecký, L. Cešpiva, P. Fantucci,
J. Koutecký:
"ECP-CI Study of Electronic Structure and Geometry of Small Neutral
and Charged Agn Clusters; Predictions and Interpretation of Measured
Properties", Z. Phys. D Atoms Mol. Clusters, 26, 287 (1993).
V. Bonačić-Koutecký, C. Fuchs, J. Gaus, J. Pittner,
J. Koutecký:
"Ground and Excited States Properties of Na4Fm=1-3, Li4H
and Li4H2 Clusters", Z. Phys. D Atoms Mol. Clusters,
26, 192 (1993).
V. Bonačić-Koutecký, P. Fantucci, C. Fuchs,
J. Koutecký, J. Pittner:
"Nature of Excitations in Small Alkali Metal and Other Mixed Clusters",
Z. Phys. D Atoms Mol. Clusters, 26, 17 (1993).
C. Fuchs, V. Bonačić-Koutecký, J. Koutecký:
"Compact Formulation of Multiconfigurational Response Theory.
Applications to Small Alkali Metal Clusters", J. Chem. Phys.,
98, 3121 (1993).
J. Koutecký, L. Cešpiva,
V. Bonačić-Koutecký, P. Jensen, V. Hrouda, P. Cársky,
V. Špirko, P. Hobza:
"Ab initio calculations on the rotation-vibration spectrum
of Na3+", Coll. Czech. Chem. Commun., 58, 24 (1993).
Back to the top
1992
V. Bonačić-Koutecký, C. Fuchs, J. Pittner,
J. Koutecký:
"Theoretical Interpretation of Optical Response Properties of Simple
Metal Clusters", Ber. Bunsenges. Phys. Chem., 96, 1262-1270 (1992).
V. Bonačić-Koutecký, J. Pittner, C. Fuchs, P. Fantucci,
J. Koutecký:
"Quantum Chemical Investigation of Absorption Spectra of Small
Alkali Metal Clusters; Molecular Dimensionality Transition (2D-3D)",
Proceedings of the Int. Symp. on the Physics and Chemistry of Finite Systems:
>From Clusters to Crystals", NATO ASI Series, Kluwer Academic Publ.,
374, 899-906 (1992).
V. Bonačić-Koutecký, P. Fantucci, J. Koutecký:
"Quantum Chemical Interpretation of Absorption Spectra of Small Alkali
Metal Clusters", in Clustering Phenomena in Atoms and Nuclei
(Berlin-Heidelberg), Springer-Verlag, p. 36-58 (1992).
V. Bonačić-Koutecký, J. Pittner, C. Scheuch, M. F. Guest,
J. Koutecký:
"Quantum Molecular Interpretation of the Absorption Spectra of Na5,
Na6 and Na7 Clusters", J. Chem. Phys., 96, 7938-7958 (1992).
V. Bonačić-Koutecký, J. Gaus, M. F. Guest,
J. Koutecký:
"Ab initio CI Study of Excited States of LiNa3 and Li2Na2
Clusters; Interpretation of Absorption Spectra", J. Chem. Phys.,
96, 4934-4944 (1992).
J. Blanc, V. Bonačić-Koutecký, M. Broyer, J. Chevaleyre,
Ph. Dugourd, J. Koutecký, C. Scheuch, J. P. Wolf, L. Wöste:
"Evolution of the Electronic Structure of Lithium Clusters between
four and eight Atoms", J. Chem. Phys., 96, 1793-1809 (1992).
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1991
V. Bonačić-Koutecký, P. Fantucci, J. Koutecký:
"Quantum Molecular Interpretation of Optical Response Properties
of Simple Metal Clusters", Nuclear Physics Concepts in the Study of Atomic
Cluster Physics, Proceedings, Lecture Notes in Physics 404, Bad Honnef,
p. 277-290, 1991.
V. Bonačić-Koutecký, P. Fantucci, J. Koutecký:
"Quantum Chemistry of Small Clusters of Elements Ia, Ib and IIa:
Fundamental Concepts, Predictions and Interpretation of Experiments",
Chemical Review, 91, 1035-1108 (1991).
Ph. Dugourd, J. Blanc, V. Bonačić-Koutecký, M. Broyer,
J. Chevaleyre, J. Koutecký, J. Pittner, J.-P. Wolf, L. Wöste:
"Competition between planar and 3D structure in alkali hexamers:
the example of Li6", Phys. Rev. Lett. 67, 2638-2641 (1991).
V. Bonačić-Koutecký, P. Fantucci, J. Gaus,
J. Koutecký:
"Quantum Molecular Interpretation of Absorption Spectra of Small
Alkali metal Clusters", Zeitschrift f. Physik D - Atoms, Molecules and
Clusters, Springer-Verlag, 19, 37-41 (1991).
K. Przybylski, M. F. Guest, J. Koutecký, P. v. Rague-Schleyer,
V. Bonačić-Koutecký:
"An ab initio CI study of the reaction between small lithium clusters
(Li4, Li6) and H2 molecule", J. Chem. Phys., 94,
5533-5543 (1991).
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1990
V. Bonačić-Koutecký, P. Fantucci, J. Koutecký:
"Quantum Molecular Interpretation of Photodetachment and Photodepletion
Spectra of Small Alkali Metal Clusters", Zeitschr. f. Phys. Chemie,
169, 35-50 (1990).
V. Bonačić-Koutecký, P. Fantucci, J. Koutecký:
"Theoretical Interpretation of the Photoelectron Detachment Spectra
of Na2-5- and of the absorption spectra of Na3, Na4 and Na8
clusters", J. Chem. Phys., 93, 3802-3825 (1990).
V. Bonačić-Koutecký, M. M. Kappes, P. Fantucci,
J. Koutecký:
"Interpretation of the absorption spectrum of Na8",
Chem. Phys. Letters, 170, 26-34 (1990).
P. Fantucci, S. Polezzo, V. Bonačić-Koutecký,
J. Koutecký:
"Approximate Calculations of Correlation Energy Using One-Electron
Density Functional Procedures; Application to Lin and Nan Clusters",
J. Chem. Phys., 92, 6645-6654 (1990).
V. Bonačić-Koutecký, P. Fantucci, J. Koutecký:
"An Ab Initio Configuration Interaction Study of the Excited States
of the Na4 Cluster; Assignment of the Absorption Spectrum", Chem. Phys.
Letters, 166, 32-38 (1990).
J. Koutecký, I. Boustani, V. Bonačić-Koutecký:
"Triplet-Singlet Splitting of the Alkali Metal Clusters. Example
of the Li6 Clusters", Int. J. of Quant. Chem., 38, 149-161 (1990).
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1989
V. Bonačić-Koutecký, P. Fantucci, J. Koutecký:
"Ab initio CI Study of the Photoelectron Spectroscopy of Small Sodium
Cluster Anion", J. Chem. Phys., 91, 3794-3795 (1989).
P. Fantucci, V. Bonačić-Koutecký, W. Pewestorf,
J. Koutecký:
"Ab initio Configuration Interaction Study of the Electronic and
Geometric Structure of Small Mixed Neutral and Cationic
MgNak and MgLik (k=2-8) Clusters", J. Chem. Phys., 91, 4229-4241 (1989).
P. Fantucci, S. Polezzo, V. Bonačić-Koutecký,
J. Koutecký:
"Core-Valence Correlation Potentials Based on Density Functional
Theory. Applications to Valence-Electron-Only Calculations on Na and K
Diatomics", Z. f. Phys. D, 13, 355-361 (1989).
V. Bonačić-Koutecký, K. Schöffel, J. Michl:
"Electronic states of cyclobutadiene heteroanalogs. Critical
biradicaloids", J. Am. Chem. Soc., 111, 6140-6146 (1989).
P. Fantucci, V. Bonačić-Koutecký, J. Koutecký:
"General properties of the electronic structure of alkali metal
clusters and Ia-IIa mixed clusters", Zeitschrift f. Physik D,
12, 307-314 (1989).
P. Fantucci, V. Bonačić-Koutecký, W. Pewestorf,
J. Koutecký:
"Ab initio configuration interaction study of mixed MgNak Ia-IIa
Clusters", Proceedings of the workshop on Quantum Chemistry: Basic Aspects,
Actual Trends, Elsevier Science Publ., 62, 449-459 (1989).
P. Fantucci, V. Bonačić-Koutecký, J. Koutecký:
"Ab initio Configuration Interaction Study of Electronic and
Geometric Structure of Alkali Metal Clusters" (ed. C. Tosi), Strat. Comp.
Chem., 79-91, (1989).
V. Bonačić-Koutecký, P. Fantucci, I. Boustani,
J. Koutecký:
"General regularities in the electronic structure of small metal
clusters", Proceedings of the workshop on Quantum Chemistry: Basic Aspects,
Actual Trends, Elsevier Science Publ., 62, 429-447 (1989).
V. Bonačić-Koutecký, K. Schöffel, J. Michl:
"Neutral and charged biradicaloids, funnels in S1 and their role
in photochemistry", Proceedings of the workshop on "Quantum Chemistry: Basic
Aspects, Actual Trends, Elsevier Science Publ., 62, (1989).
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1988
W. Pewestorf, V. Bonačić-Koutecký, J. Koutecký:
"Ab initio configuration interaction study of mixed
BeLik clusters (k=1-9)", J. Chem. Phys., 89, 5794-5802 (1988).
V. Bonačić-Koutecký, P. Fantucci, J. Koutecký:
"Ab initio configuration interaction investigation of excited states
of Li4 clusters", Chem. Phys. Letters, 146, 518-523 (1988).
V. Bonačić-Koutecký, I. Boustani, M. Guest,
J. Koutecký:
"Ab initio configuration interaction study of Electronic and geometric
structure of small sodium cationic clusters", J. Chem. Phys.,
89, 4861-4866 (1988).
V. Bonačić-Koutecký, P. Fantucci, J. Koutecký:
"Comparison of the electronic and geometric structure of Li and Na
clusters. An ab initio Quantum chemical study", J. of Mol. Struct.
(Theochem), 166, 221-228 (1988).
V. Bonačić-Koutecký, P. Fantucci, J. Koutecký:
"Systematic ab initio CI study of alkali metal clusters. II. Relation
between electronic structure and geometry of small sodium clusters",
Phys. Rev. B 37, 4369-4374 (1988).
J. Michl, V. Bonačić-Koutecký:
"Biradicals and Biradicaloids: An unified view" Tetrahedron,
44, 7559-7585 (1988).
V. Bonačić-Koutecký, J. Koutecký, P. Fantucci,
V. Ponec:
"A Theoretical Study of the PdCONa and /PdCONa/+ Complexes as
Simple Model of a Promoted Catalyst", J. of Catalysis, 111, 409-417
(1988).
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1987
J. Koutecký, V. Bonačić-Koutecký, I. Boustani,
P. Fantucci:
"Quantum chemical investigation of alkali metal clusters and its use
for interpretation and prediction of experiments in cluster research", in
"Elemental Clusters", (eds. G. Benedek, T. P. Martin and G. Pacchioni)
Springer Series in Material Science 6, p. 214-227, (1987) Springer
Verlag, Heidelberg.
J. Koutecký, V. Bonačić-Koutecký, I. Boustani,
P. Fantucci, W. Pewestorf:
"Electronic Structure and Basic Properties of Small Alkali Metal
Clusters", in "Large Finite Systems", 20, 3O3-317 (1987), (ed.
Y. Jortner, A. Pullman and B. Pullman, Reidel Publ Dordrecht).
J. Koutecký, I. Boustani, V. Bonačić-Koutecký,
P. Fantucci, W. Pewestorf:
"Treatment of small metallic clusters with quantum chemical methods",
in Lecture Notes in Physics, Springer-Verlag (ed. E.R. Hilf, I. Kammer
and K. Wien, p. 56-61 (1987).
V. Bonačić-Koutecký, K. Schöffel, J. Michl:
"Critically Heterosymmetric Biradicaloid Geometries of Protonated
Schiff Bases. Possible Consequences for Photochemistry and Photobiology",
Theor. Chim. Acta, 72, No. 5-6. p. 459-474 (1987).
I. Boustani, W. Pewestorf, P. Fantucci,
V. Bonačić-Koutecký, J. Koutecký:
"Systematic Ab Initio CI Study of Alkali Metal Clusters. I. Relation
between Electronic Structure and Geometry of Small Li Clusters",
Phys. Rev. B 35, 9437-945O (1987).
E. Lippert, W. Rettig, V. Bonačić-Koutecký, F. Heisel,
J. A. Miehe:
"Photophysics of Internal Twisting", in Advances in Chemical Physics,
68, p. 1-173, (1987).
V. Bonačić-Koutecký, J. Koutecký, J. Michl:
"Neutral and Charged Biradicals, Zwitterions, Funnels in S1,
Photochemistry and Proton Translocation: Their Role in Photochemistry,
Photophysics and Vision", Angew. Chemie, 26, 170-189 (1987).
D. Poppe, D. Papierowska-Kaminski, V. Bonačić-Koutecký:
"The Quenching of Na*(3p) in Collisions with N2: A Classical
Trajectory Study", J. Chem. Phys., 86, 822-836 (1987).
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1986
J. Koutecký, U. Hanke, P. Fantucci,
V. Bonačić-Koutecký, D. Papierowska-Kaminski:
"An Ab Initio Study on the Possibility of the CO Chemisorption
on Alkali Metal Surfaces: Interaction of the CO Molecule with a Li Atom and
with Li5 Clusters Modeling the Chemisorption Sites at the (100) Surface
of the bcc and fcc Lattice", Surface Science, 165, 161-178 (1986).
J. Koutecký, H.-O. Beckmann, V. Bonačić-Koutecký,
P. Fantucci, G. Pacchioni, W. Pewestorf:
"Some Comments on Stable Forms of Small Alkali Metal Clusters",
J. Phys. B 19, L451-L454 (1986).
V. Bonačić-Koutecký, P. Fantucci, J. Kendrick,
H.-O. Beckmann, J. Koutecký:
"Comment on the possibility of the CO chemisorption
on alkali metal surface", Surface Science, 177, L1015-L1020 (1986).
P. Fantucci, V. Bonačić-Koutecký, J. Koutecký:
"Localized Nature of the Chemisorption Bond: Configuration-interaction
calculations of the Chemisorption Energies for Lin-H Systems Employing
Various Localization Procedures", Phys. Rev. B 34, 2777-2786 (1986).
M. Witko, V. Bonačić-Koutecký:
"The Pseudopotential CI Study on the Interaction between Ethylene
and Metal Atoms, Metal Oxides and Metal Cations (Me=Me, Mg and Zn)", Int.
J. Quantum Chem., 29, 1535-1554 (1986).
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1985
P. Fantucci, V. Bonačić-Koutecký, J. Koutecký:
"Usefulness of Modified Virtual Orbitals in Multireference CI
Procedures Illustrated by Calculations on Lithium Clusters", J. Comput.
Chem., 6, 464-468 (1985).
V. Bonačić-Koutecký, J. Michl:
"Photochemical syn-anti Isomerization of a Schiff Base:
A two-dimensional Description of a Conical Intersection in Formaldimine",
Theor. Chim. Acta, 68, 45-55 (1985).
V. Bonačić-Koutecký, J. Michl:
"Charge-Transfer-Biradical Excited States: Relation to Anomalous
Fluorescence", J. Am. Chem. Soc., 107, 1765-1766 (1985).
D. Papierowska-Kaminski, M. Persico,
V. Bonačić-Koutecký:
"On the Quenching Mechanism of Na*(32P) by CO: Surface-hopping
Trajectory Calculations with ab Ab initio CI Potential Energy Surfaces",
Chem. Phys. Letters, 113, 264-270 (1985).
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