• 5904 Citations
  • 34 h-Index
19972020

Research output per year

If you made any changes in Pure these will be visible here soon.

Research Output

  • 5904 Citations
  • 34 h-Index
  • 123 Article
  • 1 Comment/debate
  • 1 Review article
Filter
Article
2014
28 Citations (Scopus)

High-accuracy theoretical thermochemistry of fluoroethanes

Nagy, B., Csontos, B., Csontos, J., Szakács, P. & Kállay, M., júl. 3 2014, In : Journal of Physical Chemistry A. 118, 26, p. 4824-4836 13 p.

Research output: Article

16 Citations (Scopus)

New generation of bioorthogonally applicable fluorogenic dyes with visible excitations and large stokes shifts

Herner, A., Estrada Girona, G., Nikić, I., Kállay, M., Lemke, E. A. & Kele, P., júl. 16 2014, In : Bioconjugate Chemistry. 25, 7, p. 1370-1374 5 p.

Research output: Article

29 Citations (Scopus)

On the protonation of water

Bodi, A., Csontos, J., Kállay, M., Borkar, S. & Sztáray, B., aug. 2014, In : Chemical Science. 5, 8, p. 3057-3063 7 p.

Research output: Article

29 Citations (Scopus)
14 Citations (Scopus)
7 Citations (Scopus)
2013

An efficient linear-scaling CCSD(T) method based on local natural orbitals

Rolik, Z., Szegedy, L., Ladjánszki, I., Ladóczki, B. & Kállay, M., szept. 7 2013, In : Journal of Chemical Physics. 139, 9, 094105.

Research output: Article

234 Citations (Scopus)

A new family of bioorthogonally applicable fluorogenic labels

Herner, A., Nikić, I., Kállay, M., Lemke, E. A. & Kele, P., máj. 28 2013, In : Organic and Biomolecular Chemistry. 11, 20, p. 3297-3306 10 p.

Research output: Article

38 Citations (Scopus)
18 Citations (Scopus)

Dissociation of the fluorine molecule

Csontos, B., Nagy, B., Csontos, J. & Kállay, M., júl. 3 2013, In : Journal of Physical Chemistry A. 117, 26, p. 5518-5528 11 p.

Research output: Article

18 Citations (Scopus)
2012

A non-fluorinated monobenzocyclooctyne for rapid copper-free click reactions

Varga, B. R., Kállay, M., Hegyi, K., Béni, S. & Kele, P., jan. 16 2012, In : Chemistry - A European Journal. 18, 3, p. 822-828 7 p.

Research output: Article

52 Citations (Scopus)

Quantitative estimation of the strength of specific interactions in polyurethane elastomers, and their effect on structure and properties

Bagdi, K., Molnár, K., Kállay, M., Schön, P., Vancsó, J. G. & Pukánszky, B., nov. 1 2012, In : European Polymer Journal. 48, 11, p. 1854-1865 12 p.

Research output: Article

20 Citations (Scopus)
24 Citations (Scopus)

Synthesis of a poly(2-azanorbornene) with a high degree of cis-TT-stereoregularity and a regular secondary solution structure

Rossegger, E., Oláh, L., Fischer, R., Kaschnitz, P., Varga, O., Kállay, M., Scheipl, G., Stelzer, F. & Wiesbrock, F., 2012, In : Polymer Chemistry. 3, 10, p. 2760-2767 8 p.

Research output: Article

5 Citations (Scopus)
2011
134 Citations (Scopus)

Benchmark theoretical study on the dissociation energy of chlorine

Csontos, J. & Kállay, M., júl. 7 2011, In : Journal of Physical Chemistry A. 115, 26, p. 7765-7772 8 p.

Research output: Article

6 Citations (Scopus)
19 Citations (Scopus)

High-accuracy theoretical thermochemistry of atmospherically important nitrogen oxide derivatives

Szakács, P., Csontos, J., Das, S. & Kállay, M., ápr. 14 2011, In : Journal of Physical Chemistry A. 115, 14, p. 3144-3153 10 p.

Research output: Article

14 Citations (Scopus)

High-accuracy theoretical thermochemistry of atmospherically important sulfur-containing molecules

Nagy, B., Szakács, P., Csontos, J., Rolik, Z., Tasi, G. & Kállay, M., júl. 7 2011, In : Journal of Physical Chemistry A. 115, 26, p. 7823-7833 11 p.

Research output: Article

30 Citations (Scopus)
34 Citations (Scopus)
32 Citations (Scopus)

Towards highly accurate ab initio thermochemistry of larger systems: Benzene

Harding, M. E., Vázquez, J., Gauss, J., Stanton, J. F. & Kállay, M., júl. 28 2011, In : Journal of Chemical Physics. 135, 4, 044513.

Research output: Article

35 Citations (Scopus)
2010
104 Citations (Scopus)

General implementation of the relativistic coupled-cluster method

Nataraj, H. S., Kllay, M. & Visscher, L., dec. 21 2010, In : Journal of Chemical Physics. 133, 23, 234109.

Research output: Article

34 Citations (Scopus)

High-accuracy theoretical study on the thermochemistry of several formaldehyde derivatives

Nagy, B., Csontos, J., Kállay, M. & Tasi, G., dec. 23 2010, In : Journal of Physical Chemistry A. 114, 50, p. 13213-13221 9 p.

Research output: Article

18 Citations (Scopus)
71 Citations (Scopus)
29 Citations (Scopus)
2009
7 Citations (Scopus)

Calculation of electronic g-tensors using coupled cluster theory

Gauss, J., Kállay, M. & Neese, F., okt. 29 2009, In : Journal of Physical Chemistry A. 113, 43, p. 11541-11549 9 p.

Research output: Article

39 Citations (Scopus)
18 Citations (Scopus)
2008
83 Citations (Scopus)

Chiral cyclohexane based fluorescent chemosensors for enantiomeric discrimination of aspartate

Costero, A. M., Colera, M., Gaviña, P., Gil, S., Kubinyi, M., Pál, K. & Kállay, M., márc. 31 2008, In : Tetrahedron. 64, 14, p. 3217-3224 8 p.

Research output: Article

21 Citations (Scopus)

The accuracy of molecular bond lengths computed by multireference electronic structure methods

Shepard, R., Kedziora, G. S., Lischka, H., Shavitt, I., Müller, T., Szalay, P. G., Kállay, M. & Seth, M., jún. 16 2008, In : Chemical Physics. 349, 1-3, p. 37-57 21 p.

Research output: Article

23 Citations (Scopus)
97 Citations (Scopus)
2007

Analytic evaluation of Raman intensities in coupled-cluster theory

O'Neill, D. P., Kállay, M. & Gauss, J., okt. 21 2007, In : Molecular Physics. 105, 19-22, p. 2447-2453 7 p.

Research output: Article

9 Citations (Scopus)

Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models

O'Neill, D. P., Kállay, M. & Gauss, J., okt. 11 2007, In : Journal of Chemical Physics. 127, 13, 134109.

Research output: Article

22 Citations (Scopus)

Circular dichroism spectra of trans-chalcone epoxides

Pál, K., Kállay, M., Kubinyi, M., Bakó, P. & Makó, A., júl. 17 2007, In : Tetrahedron Asymmetry. 18, 13, p. 1521-1528 8 p.

Research output: Article

5 Citations (Scopus)

Efficient singlet-state deactivation of cyano-substituted indolines in protic solvents via CN-HO hydrogen bonds

Pál, K., Kállay, M., Köhler, G., Zhang, H., Bitter, I., Kubinyi, M., Vidóczy, T. & Grabner, G., dec. 20 2007, In : ChemPhysChem. 8, 18, p. 2627-2635 9 p.

Research output: Article

12 Citations (Scopus)
45 Citations (Scopus)
2006
138 Citations (Scopus)
181 Citations (Scopus)
27 Citations (Scopus)

Femtosecond studies of charge-transfer mediated proton transfer in 2-butylamino-6-methyl-4-nitropyridine N-oxide

Poór, B., Michniewicz, N., Kállay, M., Buma, W. J., Kubinyi, M., Szemik-Hojniak, A., Deperasiñska, I., Puszko, A. & Zhang, H., jún. 8 2006, In : Journal of Physical Chemistry A. 110, 22, p. 7086-7091 6 p.

Research output: Article

15 Citations (Scopus)

High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification

Bomble, Y. J., Vázquez, J., Kállay, M., Michauk, C., Szalay, P. G., Császár, A. G., Gauss, J. & Stanton, J. F., aug. 22 2006, In : Journal of Chemical Physics. 125, 6, 064108.

Research output: Article

243 Citations (Scopus)

On the role of high excitations in the intermolecular potential of H 2-CO

Noga, J., Kállay, M. & Valiron, P., júl. 10 2006, In : Molecular Physics. 104, 13-14, p. 2337-2345 9 p.

Research output: Article

15 Citations (Scopus)

The origin of systematic error in the standard enthalpies of formation of hydrocarbons computed via atomization schemes

Tasi, G., Izsák, R., Matisz, G., Császár, A. G., Kállay, M., Ruscic, B. & Stanton, J. F., aug. 11 2006, In : ChemPhysChem. 7, 8, p. 1664-1667 4 p.

Research output: Article

41 Citations (Scopus)

Thermochemical properties of small open-shell systems: Experimental and high-level ab initio results for NH2 and NH2+

Willitsch, S., Merkt, F., Kállay, M. & Gauss, J., máj. 10 2006, In : Molecular Physics. 104, 9, p. 1457-1461 5 p.

Research output: Article

13 Citations (Scopus)
2005

Approximate treatment of higher excitations in coupled-cluster theory

Kállay, M. & Gauss, J., dec. 19 2005, In : Journal of Chemical Physics. 123, 21, 214105.

Research output: Article

239 Citations (Scopus)

Coupled-cluster methods including noniterative corrections for quadruple excitations

Bomble, Y. J., Stanton, J. F., Kállay, M. & Gauss, J., szept. 5 2005, In : Journal of Chemical Physics. 123, 5, 054101.

Research output: Article

240 Citations (Scopus)