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51

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

52

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

53

Molecular bonding involving scandium: interaction with CO

G.H. Jeung, J. Koutecký

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 521 KB

english, 1986

54

Potential energy surfaces of low-lying states of the aluminum trimer

Gianfranco Pacchioni, Piercarlo Fantucci, Jaroslav Koutecký

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 516 KB

english, 1987

55

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

56

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

57

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

58

Ab initio CI study of the electronic structure and geometry of neutral and cationic hydrogenated lithium clusters. Predictions and interpretation of measured properties

V. Bonac̆ić-Koutecký, J. Gaus, M.F. Guest, L. C̆es̆piva, J. Koutecký

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 1.02 MB

english, 1993

59

Ab initio predictions of optically allowed transitions in Na20. Nature of excitations and influence of geometry

V. Bonac̆ić-Koutecký, P. Fantucci, C. Fuchs, C. Gatti, J. Pittner, S. Polezzo

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 467 KB

english, 1993

60

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

61

The general theory of polarographic kinetic currents

J. Koutecký, J. Koryta

Journal:

Electrochimica Acta

Year:

1961

Language:

english

File:

PDF, 1.30 MB

english, 1961

62

Quantum-chemical calculations of the polarographic half-wave potentials of conjugated hydrocarbons

Journal:

Electrochimica Acta

Year:

1968

Language:

english

File:

PDF, 281 KB

english, 1968

63

Contribution to the theory of the Shockley surface states—I: General formulation and the case of zero deformation of the potential on the goodwin-artmann model

J. Koutecký, M. Tomás̆ek

Journal:

Journal of Physics and Chemistry of Solids

Year:

1960

Language:

english

File:

PDF, 515 KB

english, 1960

64

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

65

AB initio hartree-fock investigation of beryllium slabs

Giuliana Angonoa, Jaroslav Koutecky, Cesare Pisani

Journal:

Surface Science Letters

Year:

1982

Language:

english

File:

PDF, 97 KB

english, 1982

66

Ab inition CI investigation of the interaction of a hydrogen atom with clusters which model the (100) and (110) surfaces of bcc Li-lattice

H.-O. Beckmann, J. Koutecký

Journal:

Surface Science Letters

Year:

1982

Language:

english

File:

PDF, 63 KB

english, 1982

67

Mixed-basis approach to the chemisorption problem; Example of H chemisorption on Lin clusters which model the Li (100) surface

Gianfranco Pacchioni, Jaroslav Koutecký, Hans-Ottmar Beckmann

Journal:

Surface Science Letters

Year:

1984

Language:

english

File:

PDF, 48 KB

english, 1984

68

Ab initio Hartree-Fock investigation of the interaction between hydrogen monolayers and beryllium slabs

Giuliana Angonoa, Jaroslav Koutecký, Alexander N. Ermoshkin, Cesare Pisani

Journal:

Surface Science Letters

Year:

1984

Language:

english

File:

PDF, 93 KB

english, 1984

69

Foreword

K.H. Bennemann, J. Koutecký

Journal:

Surface Science Letters

Year:

1985

Language:

english

File:

PDF, 46 KB

english, 1985

70

Comparative study of tetramers built from Ia, IIa, IIIa, and IVa atoms

J. Koutecký, G. Pacchioni, G.H. Jeung, E.C. Hass

Journal:

Surface Science Letters

Year:

1985

Language:

english

File:

PDF, 39 KB

english, 1985

71

Theoretical investigation of the interaction between the hydrogen atom and Pd clusters

Gianfranco Pacchioni, Jaroslav Koutecký

Journal:

Surface Science Letters

Year:

1985

Language:

english

File:

PDF, 56 KB

english, 1985

72

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

73

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

74

The bond nature of alkaline-earth homonuclear metal clusters investigated with pseudopotential CI method

Gianfranco Pacchioni, Jaroslay Koutecký

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 1.52 MB

english, 1982

75

Low-lying electronic states of Ben clusters (n = 7, 10, 13) and of the Be7H system

Gianfranco Pacchioni, Wolfgang Pewestorf, Jaroslav Koutecký

Journal:

Chemical Physics

Year:

1984

Language:

english

File:

PDF, 1.27 MB

english, 1984

76

Inversion-free formulation of the direct recursion (transfer matrix) method

G. Biczó, O. Fromm, J. Koutecký, Anna Lee

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 847 KB

english, 1985

77

Ab initio calculations on three isomers of LiC2H2

Wolfgang Pewestorf, Jaroslav Koutecký

Journal:

Journal of Molecular Catalysis

Year:

1989

Language:

english

File:

PDF, 500 KB

english, 1989

78

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

79

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

80

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

81

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

82

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

83

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

84

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

85

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

86

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

87

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

88

Biradicals and biradicaloids: a unified view

Josef Michl, Vlasta Bonačić-Koutecký

Journal:

Year:

1988

Language:

english

File:

PDF, 2.12 MB

english, 1988

89

Quantum chemical studies on transannular interaction

J. Koutecky, J. Paldus

Journal:

Year:

1963

Language:

english

File:

PDF, 1.03 MB

english, 1963

90

The reactivity and electronic spectra of pseudoaromatic sulphur compounds

R. Zahradník, J. Koutecký

Journal:

Tetrahedron Letters

Year:

1961

Language:

english

File:

PDF, 190 KB

english, 1961

91

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

92

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

93

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

94

Die Theorie der Oberflächenzustände und die Quantenchemie der Kristalloberfläche

Jaroslav Koutecký

Journal:

physica status solidi (b)

Year:

1961

Language:

german

File:

PDF, 2.08 MB

german, 1961

95

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

96

Theoretical approach for simulation of femtosecond spectra: New strategies for optimal control of complex systems

V. Bonac̆ić-Koutecký, R. Mitrić, M. Hartmann, J. Pittner

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 585 KB

english, 2004

97

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

98

Electronic states of general mixed crystals

Jaroslav Koutecký, Sydney G. Davison

Journal:

International Journal of Quantum Chemistry

Year:

1968

Language:

english

File:

PDF, 679 KB

english, 1968

99

Nature of the chemisorption bond on semiconductor surfaces

M. Tomášek, J. Koutecký

Journal:

International Journal of Quantum Chemistry

Year:

1969

Language:

english

File:

PDF, 1.08 MB

english, 1969

100

Convergence difficulties in the hartree-fock procedure for the PPP model of alternant hydrocarbons

Vlasta Bonačiá, Jaroslav Koutecký

Journal:

International Journal of Quantum Chemistry

Year:

1971

Language:

english

File:

PDF, 238 KB

english, 1971

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