• 1590 Citations
  • 23 h-Index
19962020

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Article
2006

Allylic H-abstraction mechanism: The potential energy surface of the reaction of propene with OH radical

Szori, M., Fittschen, C., Csizmadia, I. G. & Viskolcz, B., Dec 1 2006, In : Journal of chemical theory and computation. 2, 6, p. 1575-1586 12 p.

Research output: Contribution to journalArticle

58 Citations (Scopus)

First-principle computational study on the full conformational space of L-threonine diamide, the energetic stability of Cis and trans isomers

Sahai, M. A., Fejer, S. N., Viskolcz, B., Pai, E. F. & Csizmadia, I. G., Oct 12 2006, In : Journal of Physical Chemistry A. 110, 40, p. 11527-11536 10 p.

Research output: Contribution to journalArticle

13 Citations (Scopus)

Folded and unfolded conformations of the ω-3 polyunsaturated fatty acid family: CH3CH2[CH=CHCH2] B[CH2]MCOOH. First principles study

Law, J. M. S., Szori, M., Izsak, R., Penke, B., Csizmadia, I. G. & Viskolcz, B., May 11 2006, In : Journal of Physical Chemistry A. 110, 18, p. 6100-6111 12 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Rate and equilibrium constant of the reaction of 1-methylvinoxy radicals with O2: CH3COCH2 + O2 ↔ CH3COCH2O2

Hassouna, M., Delbos, E., Devolder, P., Viskolcz, B. & Fittschen, C., Jun 1 2006, In : Journal of Physical Chemistry A. 110, 21, p. 6667-6672 6 p.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Rate coefficients and equilibrium constant for the CH2CHO + O2 reaction system

Delbos, E., Fittschen, C., Hippler, H., Krasteva, N., Olzmann, M. & Viskolcz, B., Mar 9 2006, In : Journal of Physical Chemistry A. 110, 9, p. 3238-3245 8 p.

Research output: Contribution to journalArticle

25 Citations (Scopus)
1 Citation (Scopus)
7 Citations (Scopus)
13 Citations (Scopus)

Thermodynamic functions of conformational changes I. A comparative first principles study of 1,2-disubstituted ethanes

Viskolcz, B., Fejer, S. N., Szori, M. & Csizmadia, I. G., Mar 10 2006, In : Molecular Physics. 104, 5-7, p. 795-803 9 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
2005

Characterization of the conformational probability of N-acetyl- Phenylalanyl-NH 2 by RHF, DFT, and MP2 computation and AIM analyses, confirmed by jet-cooled infrared data

Chass, G. A., Mirasol, R. S., Setiadi, D. H., Tang, T. H., Chin, W., Mons, M., Dimicoli, I., Dognon, J. P., Viskolcz, B., Lovas, S., Penke, B. & Csizmadia, I. G., Jun 23 2005, In : Journal of Physical Chemistry A. 109, 24, p. 5289-5302 14 p.

Research output: Contribution to journalArticle

29 Citations (Scopus)

First principle computational study on the full conformational space of L-proline diamides

Sahai, M. A., Kehoe, T. A. K., Koo, J. C. P., Setiadi, D. H., Chass, G. A., Viskolcz, B., Penke, B., Pai, E. F. & Csizmadia, I. G., Mar 24 2005, In : Journal of Physical Chemistry A. 109, 11, p. 2660-2679 20 p.

Research output: Contribution to journalArticle

26 Citations (Scopus)

Flexibility of "polyunsaturated fatty acid chains" and peptide backbones: A comparative ab initio study

Law, J. M. S., Setiadi, D. H., Chass, G. A., Csizmadia, I. G. & Viskolcz, B., Jan 27 2005, In : Journal of Physical Chemistry A. 109, 3, p. 520-533 14 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Hydrogen bondings in deoxynivalenol (DON) conformations - A density functional study

Nagy, C. M., Fejer, S. N., Berek, L., Molnar, J. & Viskolcz, B., Aug 1 2005, In : Journal of Molecular Structure: THEOCHEM. 726, 1-3, p. 55-59 5 p.

Research output: Contribution to journalArticle

20 Citations (Scopus)

Molecular orbital computations on lipids: An ab initio exploratory study on the conformations of glycerol and its fluorine congeners

Law, J. M. S., Fejer, S. N., Setiadi, D. H., Chass, G. A. & Viskolcz, B., May 2 2005, In : Journal of Molecular Structure: THEOCHEM. 722, 1-3, p. 79-96 18 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Selenocysteine derivatives I. Sidechain conformational potential energy surface of N-acetyl-L-selenocysteine-N-methylamide (MeCO-L-Sec-NH-Me) in its βl backbone conformation

Hegedus, I. L., Sahai, M. A., Labádi, M., Szori, M., Paragi, G., Viskolcz, B. & Bottoni, A., Jul 11 2005, In : Journal of Molecular Structure: THEOCHEM. 725, 1-3, p. 111-125 15 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Theoretical studies of carbon dioxide catalysis of peroxynitrite isomerizations

Viskolcz, B. & Jensen, S. J. K., Oct 24 2005, In : Journal of Molecular Structure: THEOCHEM. 731, 1-3, p. 57-60 4 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
2004

Direct kinetic study of reactions of hydroxyl radicals with alkyl formates

Szilágyi, I., Dóbé, S., Bérces, T., Márta, F. & Viskolcz, B., May 18 2004, In : Zeitschrift fur Physikalische Chemie. 218, 4, p. 479-492 14 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)
2003
7 Citations (Scopus)

Conformational analysis of oxidized vitamin-C

Kónya, V. V., Meszaros, P. G., Viskolcz, B. & Csizmadia, I. G., Dec 29 2003, In : Journal of Molecular Structure: THEOCHEM. 666-667, p. 397-400 4 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Conformation analysis of 1,4-pentadien-3-yl radicals by ab initio and DFT methods

Szori, M. & Viskolcz, B., Dec 29 2003, In : Journal of Molecular Structure: THEOCHEM. 666-667, p. 153-158 6 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Molecular orbital computations on lipids: Modular numbering

Law, J. M. S., Koo, J. C. P., Setiadi, D. H., Chass, G. A., Viskolcz, B. & Csizmadia, I. G., Dec 29 2003, In : Journal of Molecular Structure: THEOCHEM. 666-667, p. 445-449 5 p.

Research output: Contribution to journalArticle

Reaction profiling of the MAO-B catalyzed oxidative deamination of amines in Alzheimer's disease

Gasparro, D. M., Almeida, D. R. P., Pisterzi, L. F., Juhasz, J. R., Viskolcz, B., Penke, B. & Csizmadia, I. G., Dec 29 2003, In : Journal of Molecular Structure: THEOCHEM. 666-667, p. 527-536 10 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

The fitting and functional analysis of a double rotor potential energy surface for the R and S enantiomers of 1-chloro-3-fluoro-isobutane

Kehoe, T. A. K., Peterson, M. R., Chass, G. A., Viskolcz, B., Stacho, L. & Csizmadia, I. G., Dec 29 2003, In : Journal of Molecular Structure: THEOCHEM. 666-667, p. 79-87 9 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)
2002

Competition between alkyl radical addition to carbonyl bonds and H-atom abstraction reactions

Hippler, H. & Viskolcz, B., Oct 30 2002, In : Physical Chemistry Chemical Physics. 4, 19, p. 4663-4668 6 p.

Research output: Contribution to journalArticle

28 Citations (Scopus)
2001

A detailed experimental and theoretical study on the decomposition of methoxy radicals

Hippler, H., Striebel, F. & Viskolcz, B., Aug 11 2001, In : Physical Chemistry Chemical Physics. 3, 12, p. 2450-2458 9 p.

Research output: Contribution to journalArticle

54 Citations (Scopus)

Mechanism of the 1-C4H9 + O reaction and the kinetics of the intermediate radical 1-C4H9O

Hack, W., Hoyermann, K., Kersten, C., Olzmann, M. & Viskolcz, B., Aug 11 2001, In : Physical Chemistry Chemical Physics. 3, 12, p. 2365-2371 7 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)
2000

Addition complex formation vs. Direct abstraction in the OH + C2H4 reaction

Hippler, H. & Viskolcz, B., Aug 15 2000, In : Physical Chemistry Chemical Physics. 2, 16, p. 3591-3596 6 p.

Research output: Contribution to journalArticle

45 Citations (Scopus)

Application of the Group Additivity Method to Alkyl Radicals: An ab Initio Study

Marsi, I., Viskolcz, B. & Seres, L., Jan 1 2000, In : Journal of Physical Chemistry A. 104, 19, p. 4497-4504 8 p.

Research output: Contribution to journalArticle

35 Citations (Scopus)
25 Citations (Scopus)

The β C-C bond scission in alkoxy radicals: Thermal unimolecular decomposition of t-butoxy radicals

Fittschen, C., Hippler, H. & Viskolcz, B., Apr 15 2000, In : Physical Chemistry Chemical Physics. 2, 8, p. 1677-1683 7 p.

Research output: Contribution to journalArticle

73 Citations (Scopus)
1999

Complete falloff curves for the unimolecular decomposition of i-propoxy radicals between 330 and 408 K

Devolder, P., Fittschen, C., Frenzel, A., Hippler, H., Poskrebyshev, G., Striebel, F. & Viskolcz, B., Feb 15 1999, In : Physical Chemistry Chemical Physics. 1, 4, p. 675-681 7 p.

Research output: Contribution to journalArticle

57 Citations (Scopus)

Reactions of C2H5 Radicals with O, O3, and NO3: Decomposition Pathways of the Intermediate C2H5O Radical

Hoyermann, K., Olzmann, M., Seeba, J. & Viskolcz, B., Jul 22 1999, In : Journal of Physical Chemistry A. 103, 29, p. 5692-5698 7 p.

Research output: Contribution to journalArticle

54 Citations (Scopus)

The thermal unimolecular decomposition rate constants of ethoxy radicals

Caralp, F., Devolder, P., Fittschen, C., Gomez, N., Hippler, H., Méreau, R., Rayez, M. T., Striebel, F. & Viskolcz, B., Jun 15 1999, In : Physical Chemistry Chemical Physics. 1, 12, p. 2935-2944 10 p.

Research output: Contribution to journalArticle

92 Citations (Scopus)
1998

Ab initio studies of the isomerization and decomposition reactions of the 1-butoxy radical

Lendvay, G. & Viskolcz, B., Dec 24 1998, In : Journal of Physical Chemistry A. 102, 52, p. 10777-10786 10 p.

Research output: Contribution to journalArticle

45 Citations (Scopus)

Kinetics of the reactions of HCO with H and D atoms

Ziemer, H., Dóbé, S., Wagner, H. G., Olzmann, M., Viskolcz, B. & Temps, F., 1998, In : Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics. 102, 7, p. 897-905 9 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
1997

Ab initio barrier heights and branching ratios of isomerization reactions of a branched alkyl radical

Viskolcz, B., Lendvay, G. & Seres, L., Sep 18 1997, In : Journal of Physical Chemistry A. 101, 38, p. 7119-7127 9 p.

Research output: Contribution to journalArticle

49 Citations (Scopus)
9 Citations (Scopus)
1996
58 Citations (Scopus)