• 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
2005

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)
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)
2003
123 Citations (Scopus)
2002
208 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)
2000
120 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)
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)
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)