• 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
13 Citations (Scopus)

Accurate Theoretical Thermochemistry for Fluoroethyl Radicals

Ganyecz, Á., Kállay, M. & Csontos, J., febr. 9 2017, In : Journal of Physical Chemistry A. 121, 5, p. 1153-1162 10 p.

Research output: Article

4 Citations (Scopus)

A Double-Clicking Bis-Azide Fluorogenic Dye for Bioorthogonal Self-Labeling Peptide Tags

Demeter, O., Fodor, E. A., Kállay, M., Mez, G., Németh, K., Szabó, P. T. & Kele, P., ápr. 25 2016, In : Chemistry - A European Journal. 22, 18, p. 6382-6388 7 p.

Research output: Article

15 Citations (Scopus)
134 Citations (Scopus)
208 Citations (Scopus)
138 Citations (Scopus)

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)
123 Citations (Scopus)
135 Citations (Scopus)

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)

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)

An uracil-linked hydroxyflavone probe for the recognition of ATP

Bojtár, M., Janzsó-Berend, P. Z., Mester, D., Hessz, D., Kállay, M., Kubinyi, M. & Bitter, I., 2018, In : Beilstein Journal of Organic Chemistry. 14, p. 747-755 9 p.

Research output: Article

4 Citations (Scopus)
10 Citations (Scopus)

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)
83 Citations (Scopus)
5 Citations (Scopus)
6 Citations (Scopus)
7 Citations (Scopus)
10 Citations (Scopus)

Asymmetric cyclopropanation reactions catalyzed by carbohydrate-based crown ethers

Rapi, Z., Nemcsok, T., Grün, A., Pálvölgyi, Á., Samu, G., Hessz, D., Kubinyi, M., Kállay, M., Keglevich, G. & Bakó, P., jan. 1 2018, (Accepted/In press) In : Tetrahedron.

Research output: Article

8 Citations (Scopus)
28 Citations (Scopus)
181 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)

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)

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)
247 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)
27 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)
18 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)
3 Citations (Scopus)
120 Citations (Scopus)

Construction and Application of a New Dual-Hybrid Random Phase Approximation

Mezei, P. D., Csonka, G. I., Ruzsinszky, A. & Kállay, M., okt. 13 2015, In : Journal of chemical theory and computation. 11, 10, p. 4615-4626 12 p.

Research output: Article

34 Citations (Scopus)
2 Citations (Scopus)
19 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)
13 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)
1 Citation (Scopus)

Efficient evaluation of three-center Coulomb integrals

Samu, G. & Kállay, M., máj. 28 2017, In : Journal of Chemical Physics. 146, 20, 204101.

Research output: Article

6 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)
20 Citations (Scopus)
24 Citations (Scopus)

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)

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)

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)