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1

The Electronic Non-Adiabatic Coupling Matrix: A Numerical Study of the Curl Condition and the Quantization Condition Employing the Mathieu Equation †

Verteśi, T., Vibók, Á., Halász, G. J., Yahalom, A., Englman, R., Baer, M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 162 KB

english, 2003

2

Simulation of laser-induced quantum dynamics of the electronic and nuclear motion in the ozone molecule on the attosecond time scale

Halász, G. J., Perveaux, A., Lasorne, B., Robb, M. A., Gatti, F., Vibók, Á.

Journal:

Physical Review A

Year:

2012

Language:

english

File:

PDF, 475 KB

english, 2012

3

Theoretical investigation of two model systems for molecular photoswitch functionality. I. 2-(4-nitropyrimidin-2-yl)ethenol

Woywod, Clemens, Csehi, András, Halász, Gábor J., Ruud, Kenneth, Vibók, Ágnes

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 684 KB

english, 2014

4

Electronic Diabatic Framework: Restrictions Due to Quantization of the Nonadiabatic Coupling Matrix

Baer, M., Vértesi, T., Halász, G. J., Vibók, Á.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 112 KB

english, 2004

5

Comparison of basis set superposition error corrected perturbation theories for calculating intermolecular interaction energies

G. J. Halász, Á. Vibók, I. Mayer

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 281 KB

english, 1999

6

A BSSE-free SCF algorithm for intermolecular interactions. III. Generalization for three-body systems and for using bond functions

I. Mayer, Á. Vibók, G. Halász, P. Valiron

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 539 KB

english, 1996

7

A BSSE-free SCF algorithm for intermolecular interactions. IV. Generalization for open-shell systems

G. Halász, Á. Vibók, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 239 KB

english, 1998

8

Comparison of a posteriori and a priori BSSE correction schemes for SCF intermolecular energies

Pierre Valiron, Ágnes Vibók, István Mayer

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 843 KB

english, 1993

9

SCF theory of intermolecular interactions without basis set superposition error

I. Mayer, Á. Vibök

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 530 KB

english, 1987

10

Intermolecular SCF method without bsse: the closed-shell case

I. Mayer, Á. Vibók

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 507 KB

english, 1987

11

Second-order BSSE-free perturbation theory: intermolecular interactions within supermolecular approach

J. Noga, Á. Vibók

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 445 KB

english, 1991

12

A full-CI investigation into the BSSE problem

I. Mayer, Á. Vibók, P. Valiron

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 508 KB

english, 1994

13

Ab initio nonadiabatic coupling elements: the conical intersection between the three lower states of the {H2O} system

Ágnes Vibók, Gabor J. Halász, Michael Baer

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 414 KB

english, 2004

14

Ab initio non-adiabatic coupling elements: Conical intersections of the C2H2 molecule

Gábor J. Halász, Ágnes Vibók, Michael Baer

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 377 KB

english, 2005

15

Ab initio molecular treatment of charge transfer processes induced by collision of C2+ ions with the OH radical: A linear approach

E. Bene, Á. Vibók, G.J. Halász, M.C. Bacchus-Montabonel

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 230 KB

english, 2008

16

Migration of conical intersections induced by the renner effect in bent cation

G.J. Halász, Á. Vibók

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 352 KB

english, 2010

17

Conical intersections induced by the Renner effect: Selected systems

A. Papp, G.J. Halász, M.C. Bacchus-Montabonel, Á. Vibók

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 289 KB

english, 2011

18

Using a multi-step potential as an exact solution of the absorbing potential problem on the grid

G.J Halász, Á Vibók

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 118 KB

english, 2000

19

Ab initio non-adiabatic coupling elements: the conical intersection between the 22A′ and the 32A′ of the H+H2 system

Gábor Halász, Ágnes Vibók, Alexander M. Mebel, Michael Baer

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 138 KB

english, 2002

20

The Curl–Divergence equations for the electronic non-adiabatic coupling terms: study of the C2H molecule and the H2+H system

Shaowen Hu, Gábor Halász, Ágnes Vibók, Alexander M. Mebel, Michael Baer

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 188 KB

english, 2003

21

Toward a BSSE-free description of strongly interacting systems

G.J. Halász, Á. Vibók, S. Suhai, I. Mayer

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 192 KB

english, 2002

22

Comparison of the imaginary and complex absorbing potentials using multistep potential method

G. J. Halász, Á. Vibók

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 94 KB

english, 2003

23

Analytic–numerical approach to calculate electronic nonadiabatic coupling terms: Study of the C2H molecule and the H2 + H system

Á. Vibók, G. Halász, A. M. Mebel, S. Hu, M. Baer

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 163 KB

english, 2004

24

BSSE-free description of the formamide dimers

A. Bende, Á. Vibók, G. J. Halász, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 111 KB

english, 2001

25

Ab initio study of the ammonia–ammonia dimer: BSSE-free structures and intermolecular harmonic vibrational frequencies

A. Bende, Á. Vibók, G. J. Halász, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 127 KB

english, 2004

26

Theoretical study of hydrogen bonds between acetylene and selected proton donor systems

A. Bende, Á. Vibók, G. J. Halász, S. Suhai

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 198 KB

english, 2005

27

A novel intraline of conical intersections for methylamine: A theoretical study

C. Levi, G. J. Halász, Á. Vibók, I. Bar, Y. Zeiri, R. Kosloff, M. Baer

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 208 KB

english, 2009

28

Numerical evidence of two aligned conical intersections induced by the Renner effect in bent C2H cation

G. J. Halász, Á. Vibók

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 220 KB

english, 2011

29

Ab initio treatment of charge exchange in H+ + CH collisions

E. Bene, G. J. Halász, Á. Vibók, L. F. Errea, L. Méndez, I. Rabadán, M. C. Bacchus-Montabonel

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 333 KB

english, 2011

30

BSSE-free SCF methods for intermolecular interactions

I. Mayer, P. R. Surján, Á. VibÓk

Journal:

International Journal of Quantum Chemistry

Year:

1989

Language:

english

File:

PDF, 400 KB

english, 1989

31

A BSSE-free SCF algorithm for intermolecular interactions

I. Mayer, Á. Vibók

Journal:

International Journal of Quantum Chemistry

Year:

1991

Language:

english

File:

PDF, 490 KB

english, 1991

32

A BSSE-free SCF algorithm for intermolecular interactions. II. Sample calculations on hydrogen-bonded complexes

Á. Vibók, I. Mayer

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 461 KB

english, 1992

33

Second-order energy components in basis-set-superposition-error-free intermolecular perturbation theory

A. Hamza, Á. Vibók, G. J. Halász, I. Mayer

Journal:

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

Year:

2001

Language:

english

File:

PDF, 237 KB

english, 2001

34

Radiationless decay of excited states of tetrahydrocannabinol through theS1–S0(conical) intersection

Gábor J. Halász, Andrzej L. Sobolewski, Ágnes Vibók

Journal:

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

Year:

2010

Language:

english

File:

PDF, 420 KB

english, 2010

35

Theoretical investigation of the electronic spectrum of pyrazine

Clemens Woywod, Attila Papp, Gábor J. Halász, Ágnes Vibók

Journal:

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

Year:

2010

Language:

english

File:

PDF, 326 KB

english, 2010

36

SCF equations in the chemical Hamiltonian approach

I. Mayer, Á. Vibók

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 358 KB

english, 1988

37

Generalization of the Hylleraas functional for calculating BSSE-free intermolecular interactions: further considerations

Journal:

Journal of Mathematical Chemistry

Year:

2000

Language:

english

File:

PDF, 63 KB

english, 2000

38

Generalization of the fourth‐order Hylleraas functional for the case of a non‐Hermitian unperturbed Hamiltonian

Á. Vibók, G.J. Halász

Journal:

Journal of Mathematical Chemistry

Year:

1999

Language:

english

File:

PDF, 43 KB

english, 1999

39

Theoretical treatment of charge transfer in collisions of C^{2+} ions with HF: Anisotropic and vibrational effect

Rozsályi, E., Bene, E., Halász, G., Vibók, Á., Bacchus-Montabonel, M.

Journal:

Physical Review A

Year:

2010

Language:

english

File:

PDF, 441 KB

english, 2010

40

A comparison ofa priorianda posterioriBSSE correction schemes for rare gas-proton potential curves

I. Mayer, Á. Vibók

Journal:

Acta Physica Hungarica

Year:

1991

Language:

english

File:

PDF, 371 KB

english, 1991

41

Towards a third order perturbation theory of intermolecular interactions without BSSE

Á. VibóK, I. Mayer

Journal:

Acta Physica Hungarica

Year:

1990

Language:

english

File:

PDF, 446 KB

english, 1990

42

The effect of light-induced conical intersections on the alignment of diatomic molecules

Gábor J. Halász, Ágnes Vibók, Milan Šindelka, Lorenz S. Cederbaum, Nimrod Moiseyev

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 757 KB

english, 2012

43

Conical intersections in the H2CN molecule induced by the distortion from its Renner–Teller arrangement

A. Csehi, G.J. Halász, Á. Vibók

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 456 KB

english, 2012

44

Erratum to: Conical intersections induced by the Renner effect: Selected systems [Chem. Phys. Lett. 504 (2011) 20–23]

A. Papp, G.J. Halász, M.C. Bacchus-Montabonel, Á. Vibók

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 174 KB

english, 2012

45

BSSE-free SCF theories: a comment

A. Hamza, Á. Vibók, G.J. Halász, I. Mayer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 366 KB

english, 2000

46

Intermolecular SCF theory without BSSE: The equations and some applications for small systems

Á. Vibók, I. Mayer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 532 KB

english, 1988

47

carbon ions with CO and OH targets

Bene, E., Martínez, P., Halsáz, G. J., Vibók, Á., Bacchus-Montabonel, M. C.

Journal:

Physical Review A

Year:

2009

Language:

english

File:

PDF, 309 KB

english, 2009

48

Conical intersections induced by light: Berry phase and wavepacket dynamics

Halász, Gábor J, Vibók, Ágnes, Šindelka, Milan, Moiseyev, Nimrod, Cederbaum, Lorenz S

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2011

Language:

english

File:

PDF, 1.33 MB

english, 2011

49

Light-induced conical intersections for short and long laser pulses: Floquet and rotating wave approximations versus numerical exact results

Halász, Gábor J, Vibók, Ágnes, Moiseyev, Nimrod, Cederbaum, Lorenz S

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2012

Language:

english

File:

PDF, 981 KB

english, 2012

50

Coherence revival during the attosecond electronic and nuclear quantum photodynamics of the ozone molecule

Halász, G. J., Perveaux, A., Lasorne, B., Robb, M. A., Gatti, F., Vibók, Á.

Journal:

Physical Review A

Year:

2013

Language:

english

File:

PDF, 1.56 MB

english, 2013