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1

General properties of the Hartree-Fock problem demonstrated on the frontier orbital model

Vlasta Bonačić-Koutecký, Jaroslav Koutecký

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1975

Language:

english

File:

PDF, 721 KB

english, 1975

2

Photochemicalsyn-antiisomerization of a Schiff base: A two-dimensional description of a conical intersection in formaldimine

Vlasta Bonačić-Koutecký, Josef Michl

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1985

Language:

english

File:

PDF, 589 KB

english, 1985

3

Die C8H12-Energiehyperfläche Thermolyse von syn- und anti-Tricyclo[4.2.0.02,5]octan. Experimentelle und theoretische Untersuchungen

Hans-Dieter Martin, Erwin Eisenmann, Michael Kunze, Vlasta Bonacič-Koutecký

Journal:

European Journal of Inorganic Chemistry

Year:

1980

File:

PDF, 1.43 MB

1980

4

Femtosecond Time-Resolved Geometry Relaxation and Ultrafast Intramolecular Energy Redistribution in Ag2Au

Thorsten M. Bernhardt, Jan Hagen, Liana D. Socaciu, Roland Mitrić, Andreas Heidenreich, Jérôme Le Roux, Denisia Popolan, Mihai Vaida, Ludger Wöste, Vlasta Bonačić-Koutecký, Joshua Jortner

Journal:

Year:

2005

Language:

english

File:

PDF, 289 KB

english, 2005

5

A Mixed Quantum–Classical Description of Excitation Energy Transfer in Supramolecular Complexes: Förster Theory and beyond

Jörg Megow, Prof. Dr. Beate Röder, Alexander Kulesza, Prof. Dr. Vlasta Bonačić-Koutecký, Dr. Volkhard May

Journal:

Year:

2011

Language:

english

File:

PDF, 908 KB

english, 2011

6

Structural and optical properties of small oxygen-doped- and pure-silver clusters

Bonačić-Koutecký, V., Boiron, M., Pittner, J., Fantucci, P., Koutecký, J.

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

1999

Language:

english

File:

PDF, 150 KB

english, 1999

7

Quantum chemistry of small clusters of elements of groups Ia, Ib, and IIa: fundamental concepts, predictions, and interpretation of experiments

Bonacic-Koutecky, Vlasta., Fantucci, Piercarlo., Koutecky, Jaroslav.

Journal:

Chemical Reviews

Year:

1991

Language:

english

File:

PDF, 9.75 MB

english, 1991

8

Exploring similarities in reactivity of superatom species: a combined theoretical and experimental investigation

Tyo, Eric C., Nöβler, Melanie, Rabe, Sabine, Harmon, Christopher L., Mitrić, Roland, Bonačić-Koutecký, Vlasta, Castleman, A. W.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.60 MB

english, 2012

9

Plötzliche Polarisation im zwitterionischen angeregten Zustand Z1 organischer Zwischenstufen — Photochemische Auswirkungen

Dr. Vlasta Bonačić-Koutecký, Dr. Peter Bruckmann, Dr. Philippe Hiberty, Prof. Dr. Jaroslav Koutecký, Claude Leforestier, Prof. Dr. Lionel Salem

Journal:

Angewandte Chemie

Year:

1975

Language:

german

File:

PDF, 349 KB

german, 1975

10

Neutrale und geladene Diradikale, Zwitterionen, Trichter auf der S1-Hyperfläche und Protonentranslokation; ihre Bedeutung für den Sehvorgang und andere photochemische und photophysikalische Prozesse

Prof. Dr. Vlasta Bonačić-Koutecký, Prof. Dr. Jaroslav Koutecký, Prof. Dr. Josef Michl

Journal:

Angewandte Chemie

Year:

1987

Language:

german

File:

PDF, 2.19 MB

german, 1987

11

Gas-Phase Synthesis and Intense Visible Absorption of Tryptophan–Gold Cations

Rodolphe Antoine, Franck Bertorelle, Michel Broyer, Isabelle Compagnon, Philippe Dugourd, Alexander Kulesza, Roland Mitrić, Vlasta Bonačić-Koutecký

Journal:

Angewandte Chemie

Year:

2009

Language:

english

File:

PDF, 455 KB

english, 2009

12

Generation of Oxygen Radical Centers in Binary Neutral Metal Oxide Clusters for Catalytic Oxidation Reactions

Melanie Nößler, Roland Mitrić, Vlasta Bonačić-Koutecký, Grant E. Johnson, Eric C. Tyo, A. Welford Castleman Jr.

Journal:

Angewandte Chemie

Year:

2010

Language:

english

File:

PDF, 384 KB

english, 2010

13

Doubly Charged Silver Clusters Stabilized by Tryptophan: Ag42+ as an Optical Marker for Monitoring Particle Growth

Alexander Kulesza, Dr. Roland Mitrić, Prof. Vlasta Bonačić-Koutecký, Bruno Bellina, Dr. Isabelle Compagnon, Prof. Michel Broyer, Dr. Rodolphe Antoine, Prof. Philippe Dugourd

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 438 KB

english, 2011

14

Generation of Oxygen Radical Centers in Binary Neutral Metal Oxide Clusters for Catalytic Oxidation Reactions

Melanie Nößler, Roland Mitrić, Vlasta Bonačić-Koutecký, Grant E. Johnson, Eric C. Tyo, A. Welford Castleman Jr.

Journal:

Angewandte Chemie

Year:

2010

File:

PDF, 146 KB

2010

15

Sudden Polarization in the Zwitterionic Z1 Excited States of Organic Intermediates. Photochemical Implications

Dr. Vlasta Bonačić-Koutecký, Dr. Peter Bruckmann, Dr. Philippe Hiberty, Prof. Jaroslav Koutecký, Mr. Claude Leforestier, Prof. Lionel Salem

Journal:

Angewandte Chemie International Edition

Year:

1975

Language:

english

File:

PDF, 202 KB

english, 1975

16

Neutral and Charged Biradicals, Zwitterions, Funnels in S1, and Proton Translocation: Their Role in Photochemistry, Photophysics, and Vision

Prof. Vlasta Bonačić-Koutecký, Prof. Jaroslav Koutecký, Prof. Josef Michl

Journal:

Angewandte Chemie International Edition

Year:

1987

Language:

english

File:

PDF, 3.79 MB

english, 1987

17

Gas-Phase Synthesis and Intense Visible Absorption of Tryptophan–Gold Cations

Rodolphe Antoine, Franck Bertorelle, Michel Broyer, Isabelle Compagnon, Philippe Dugourd, Alexander Kulesza, Roland Mitrić, Vlasta Bonačić-Koutecký

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 455 KB

english, 2009

18

Generation of Oxygen Radical Centers in Binary Neutral Metal Oxide Clusters for Catalytic Oxidation Reactions

Melanie Nößler, Roland Mitrić, Vlasta Bonačić-Koutecký, Grant E. Johnson, Eric C. Tyo, A. Welford Castleman Jr.

Journal:

Angewandte Chemie International Edition

Year:

2010

Language:

english

File:

PDF, 384 KB

english, 2010

19

Generation of Oxygen Radical Centers in Binary Neutral Metal Oxide Clusters for Catalytic Oxidation Reactions

Melanie Nößler, Roland Mitrić, Vlasta Bonačić-Koutecký, Grant E. Johnson, Eric C. Tyo, A. Welford Castleman Jr.

Journal:

Angewandte Chemie International Edition

Year:

2010

File:

PDF, 146 KB

2010

20

Theoretical Exploration of Ultrafast Dynamics in Atomic Clusters: Analysis and Control

Vlasta Bonacic-Koutecky, Roland Mitric

Journal:

Year:

2005

File:

PDF, 8 KB

2005

21

Cover Picture: Femtosecond Time-Resolved Geometry Relaxation and Ultrafast Intramolecular Energy Redistribution in Ag2Au (ChemPhysChem 2/2005)

Thorsten M. Bernhardt, Jan Hagen, Liana D. Socaciu, Roland Mitrić, Andreas Heidenreich, Jérôme Le Roux, Denisia Popolan, Mihai Vaida, Ludger Wöste, Vlasta Bonačić-Koutecký, Joshua Jortner

Journal:

Year:

2005

File:

PDF, 37 KB

2005

22

Optical Properties of Gas-Phase Tryptophan–Silver Cations: Charge Transfer from the Indole Ring to the Silver Atom

Rodolphe Antoine, Thibault Tabarin, Michel Broyer, Philippe Dugourd, Roland Mitrić, Vlasta Bonačić-Koutecký

Journal:

Year:

2006

Language:

english

File:

PDF, 218 KB

english, 2006

23

The Gas-Phase Chemistry of cis-Diammineplatinum(II) Complexes: A Joint Experimental and Theoretical Study

Andreas Springer, Christian Bürgel, Verena Böhrsch, Roland Mitrić, Vlasta Bonačić-Koutecký, Michael W. Linscheid

Journal:

Year:

2006

Language:

english

File:

PDF, 238 KB

english, 2006

24

On a possible mechanism of the multiple fluorescence of p-N, N-dimethylaminobenzonitrile and related compounds

Wolfgang Rettig, Vlasta Bonačić-Koutecký

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 653 KB

english, 1979

25

Prediction of structural and environmental effects on the S1S0 energy gap and jump probability in double-bond cis—trans photoisomeriz

Vlasta Bonačić-Koutecký, Jutta Köhler, Josef Michl

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 370 KB

english, 1984

26

On the quenching mechanism of Na*(32P32) by CO: Surface-hopping trajectory calculations with ab initio CI potential energy surfaces

D. Papierowska-Kaminski, Maurizio Persico, Vlasta Bonačić-Koutecký

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 703 KB

english, 1985

27

An ab initio configuration interaction investigation of the excited states of the Li4 cluster

Vlasta Bonačič-Koutecký, Piercarlo Fantucci, Jaroslav Koutecký

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 543 KB

english, 1988

28

An ab initio configuration interaction study of the excited states of the Na4 cluster: Assignment of the absorption spectrum

V. Bonačić-Koutecký, P. Fantucci, J. Koutecký

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 594 KB

english, 1990

29

Interpretation of the absorption spectrum of Na8

V. Bonačić-Koutecký, M.M. Kappes, P. Fantucci, J. Koutecký

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 761 KB

english, 1990

30

Ab initio Hartree-Fock molecular dynamics with parallel processing: application to small neutral and charged Lin clusters

P. Fantucci, V. Bonačić-Koutecký, J. Jellinek, M. Wiechert, R.J. Harrison, M.F. Guest

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 955 KB

english, 1996

31

Geometrical relaxation in the excited singlet states of propylene

V. Bonačić-Koutecký, L. Pogliani, M. Persico, J. Koutecký

Journal:

Year:

1982

Language:

english

File:

PDF, 1.11 MB

english, 1982

32

Comment on the possibility of the CO chemisorption on alkali metal surface

V. Bonačić-Koutecký, P. Fantucci, J. Kendrick, H.-O. Beckmann, J. Koutecký

Journal:

Surface Science Letters

Year:

1986

Language:

english

File:

PDF, 266 KB

english, 1986

33

An ab initio CI 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 modelling the chemisorption sites at the (100) surface of the bcc and fcc Li lattice

J. Koutecký, U. Hanke, P. Fantucci, V. Bonačić-Koutecký, D. Papierowska-Kaminski

Journal:

Surface Science Letters

Year:

1986

Language:

english

File:

PDF, 50 KB

english, 1986

34

Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine

Ute Werner, Roland Mitrić, Toshinori Suzuki, Vlasta Bonačić-Koutecký

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 376 KB

english, 2008

35

Absorption properties of cationic silver cluster–tryptophan complexes: A model for photoabsorption and photoemission enhancement in nanoparticle–biomolecule systems

Roland Mitrić, Jens Petersen, Alexander Kulesza, Vlasta Bonačić-Koutecký, Thibault Tabarin, Isabelle Compagnon, Rodolphe Antoine, Michel Broyer, Philippe Dugourd

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.10 MB

english, 2008

36

Ultrafast dynamics in noble metal clusters: The role of internal vibrational redistribution

Vlasta Bonačić-Koutecký, Roland Mitrić, Christian Bürgel, Melanie Nößler

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.11 MB

english, 2008

37

A harmonic approximation of intramolecular vibrations in a mixed quantum–classical methodology: Linear absorbance of a dissolved Pheophorbid-a molecule as an example

Jörg Megow, Alexander Kulesza, Zheng-wang Qu, Thomas Ronneberg, Vlasta Bonačić-Koutecký, Volkhard May

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 560 KB

english, 2010

38

Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene

Gunther Zechmann, Mario Barbatti, Hans Lischka, Jiří Pittner, Vlasta Bonačić-Koutecký

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 287 KB

english, 2006

39

Clusters as model systems for investigating nanoscale oxidation catalysis

Grant E. Johnson, Roland Mitrić, Vlasta Bonačić-Koutecký, A.W. Castleman Jr.

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 722 KB

english, 2009

40

Unique optical properties of silver cluster-biochromophore hybrids: Comparison with copper and gold

Alexander Kulesza, Roland Mitrić, Vlasta Bonačić-Koutecký

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 610 KB

english, 2011

41

Ab initio three-dimensional quantum dynamics of Ag3 clusters in the NeNePo process

I. Andrianov, V. Bonačić-Koutecký, M. Hartmann, J. Manz, J. Pittner, K. Sundermann

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 480 KB

english, 2000

42

Ab initio gradient corrected density functional molecular dynamics: investigation of structural and dynamical properties of the Li8 cluster

D. Reichardt, V. Bonačić-Koutecký, P. Fantucci, J. Jellinek

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 773 KB

english, 1997

43

Quantum mechanical treatment of stationary and dynamical properties of bound vibrational systems. Application to the relaxation dynamics of Ag5 after an electron photodetachment

Markus Warken, V. Bonačić-Koutecký

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 982 KB

english, 1997

44

Biradicals and biradicaloids: a unified view

Josef Michl, Vlasta Bonačić-Koutecký

Journal:

Year:

1988

Language:

english

File:

PDF, 2.12 MB

english, 1988

45

Theoretical study of the absorption spectrum of the pseudorotating Na3(B)

R. de Vivie-Riedle, J. Gaus, V. Bonačić-Koutecký, J. Manz, B. Reischl-Lenz, P. Saalfrank

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 1.02 MB

english, 1997

46

Ab-initio study of optical response properties of nonstoichiometric lithium-hydride and sodium-fluoride clusters

V Bonačić-Koutecký, J Pittner

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 441 KB

english, 1997

47

DFT investigation of copper–peptide complexes related to the octarepeat domain of the prion protein

Elena Franzini, Luca De Gioia, Piercarlo Fantucci, Giuseppe Zampella, Vlasta Bonačić-Koutecký

Journal:

Inorganic Chemistry Communications

Year:

2003

Language:

english

File:

PDF, 150 KB

english, 2003

48

Theoretical study of structural and optical properties of small silver and gold clusters at defect centers of MgO

Christian Bürgel, Roland Mitrić, Vlasta Bonačić-Koutecký

Journal:

physica status solidi (b)

Year:

2010

Language:

english

File:

PDF, 1.14 MB

english, 2010

49

Theoretical exploration of ultrafast spectroscopy of small clusters

V. Bonačić-Koutecký, Michael Hartmann, Jiří Pittner, Huub van Dam

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 1.30 MB

english, 2001

50

Nature of the “sudden polarization” effect and its role in photochemistry

Jaroslav Koutecky, Vlasta Bonačič-Koutecký, Jiří Čížek, Detlef Döhnert

Journal:

International Journal of Quantum Chemistry

Year:

1978

Language:

english

File:

PDF, 643 KB

english, 1978

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