• 5904 Citations
  • 34 h-Index
19972020

Research output per year

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Research Output

  • 5904 Citations
  • 34 h-Index
  • 123 Article
  • 1 Comment/debate
  • 1 Review article
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Article
1997

Energetics and zero-field-splitting in triplet states of C70

Surján, P. R., Németh, K. & Kállay, M., jún. 30 1997, In : Journal of Molecular Structure: THEOCHEM. 398-399, p. 293-300 8 p.

Research output: Article

9 Citations (Scopus)

Triplet state characteristics of smaller fullerenes

Kállay, M., Németh, K. & Surján, P. R., jan. 1 1997, In : Fullerene Science and Technology. 5, 2, p. 355-373 19 p.

Research output: Article

2 Citations (Scopus)
1998
24 Citations (Scopus)
11 Citations (Scopus)

Triplet state characteristics of higher fullerenes

Kállay, M., Németh, K. & Surján, P. R., febr. 19 1998, In : Journal of Physical Chemistry A. 102, 8, p. 1261-1273 13 p.

Research output: Article

29 Citations (Scopus)
1999

Improving CISD calculations by geminal-type reference states

Kállay, M. & Surján, P. R., okt. 22 1999, In : Chemical Physics Letters. 312, 2-4, p. 221-228 8 p.

Research output: Article

10 Citations (Scopus)
2000
120 Citations (Scopus)
2001

Higher excitations in coupled-cluster theory

Kállay, M. & Surján, P. R., aug. 15 2001, In : Journal of Chemical Physics. 115, 7, p. 2945-2954 10 p.

Research output: Article

553 Citations (Scopus)
15 Citations (Scopus)
6 Citations (Scopus)
2002
208 Citations (Scopus)
2003
123 Citations (Scopus)
2004
135 Citations (Scopus)

Benchmark Thermochemistry of the Hydroperoxyl Radical

Flowers, B. A., Szalay, P. G., Stanton, J. F., Kállay, M., Gauss, J. & Császár, A. G., ápr. 15 2004, In : Journal of Physical Chemistry A. 108, 15, p. 3195-3199 5 p.

Research output: Article

42 Citations (Scopus)
247 Citations (Scopus)

Equilibrium Geometry of the Ethynyl (CCH) Radical

Szalay, P. G., Thøgersen, L. S., Olsen, J., Kállay, M. & Gauss, J., ápr. 15 2004, In : Journal of Physical Chemistry A. 108, 15, p. 3030-3034 5 p.

Research output: Article

35 Citations (Scopus)

HEAT: High accuracy extrapolated ab initio thermochemistry

Tajti, A., Szalay, P. G., Császár, A. G., Kállay, M., Gauss, J., Valeev, E. F., Flowers, B. A., Vázquez, J. & Stanton, J. F., dec. 15 2004, In : Journal of Chemical Physics. 121, 23, p. 11599-11613 15 p., 15.

Research output: Article

504 Citations (Scopus)

High excitations in coupled-cluster series: Vibrational energy levels of ammonia

Rajamäkl, T., Kállay, M., Noga, J., Valiron, P. & Halonen, L., nov. 10 2004, In : Molecular Physics. 102, 21-22, p. 2297-2310 14 p.

Research output: Article

53 Citations (Scopus)
145 Citations (Scopus)

The Cotton-Mouton effect of neon and argon: A benchmark study using highly correlated coupled cluster wave functions

Rizzo, A., Kállay, M., Gauss, J., Pawłowski, F., Jørgensen, P. & Hättig, C., nov. 15 2004, In : Journal of Chemical Physics. 121, 19, p. 9461-9473 13 p.

Research output: Article

15 Citations (Scopus)

W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range

Daniel Boese, A., Oren, M., Atasoylu, O., Martin, J. M. L., Kállay, M. & Gauss, J., márc. 1 2004, In : Journal of Chemical Physics. 120, 9, p. 4129-4141 13 p.

Research output: Article

371 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)

Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations

Bomble, Y. J., Saeh, J. C., Stanton, J. F., Szalay, Ṕ. G., Kállay, M. & Gauss, J., ápr. 15 2005, In : Journal of Chemical Physics. 122, 15, 154107.

Research output: Article

31 Citations (Scopus)

Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations

Heckert, M., Kállay, M. & Gauss, J., aug. 10 2005, In : Molecular Physics. 103, 15-16, p. 2109-2115 7 p.

Research output: Article

130 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)
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)
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)
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)
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)