• 6010 Citations
  • 34 h-Index
19972020

Research output per year

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Research Output

  • 6010 Citations
  • 34 h-Index
  • 123 Article
  • 1 Comment/debate
  • 1 Review article
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Article
2014

A systematic way for the cost reduction of density fitting methods

Kállay, M., Dec 28 2014, In : Journal of Chemical Physics. 141, 24, 244113.

Research output: Contribution to journalArticle

28 Citations (Scopus)

High-accuracy theoretical thermochemistry of fluoroethanes

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

Research output: Contribution to journalArticle

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., Jul 16 2014, In : Bioconjugate Chemistry. 25, 7, p. 1370-1374 5 p.

Research output: Contribution to journalArticle

30 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: Contribution to journalArticle

29 Citations (Scopus)
14 Citations (Scopus)
12 Citations (Scopus)

Solvation and protonation of coumarin 102 in aqueous media: A fluorescence spectroscopic and theoretical study

Hessz, D., Hégely, B., Kállay, M., Vidóczy, T. & Kubinyi, M., Jul 17 2014, In : Journal of Physical Chemistry A. 118, 28, p. 5238-5247 10 p.

Research output: Contribution to journalArticle

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., Sep 7 2013, In : Journal of Chemical Physics. 139, 9, 094105.

Research output: Contribution to journalArticle

240 Citations (Scopus)

A new family of bioorthogonally applicable fluorogenic labels

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

Research output: Contribution to journalArticle

40 Citations (Scopus)

Cinchona based squaramide catalysed enantioselective Michael addition of α-nitrophosphonates to aryl acrylates: Enantioselective synthesis of quaternary α-aminophosphonates

Pham, T. S., Gönczi, K., Kardos, G., Süle, K., Hegedus, L., Kállay, M., Kubinyi, M., Szabó, P., Petneházy, I., Toke, L. & Jászay, Z., Dec 31 2013, In : Tetrahedron Asymmetry. 24, 24, p. 1605-1614 10 p.

Research output: Contribution to journalArticle

18 Citations (Scopus)

Dissociation of the fluorine molecule

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

Research output: Contribution to journalArticle

19 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: Contribution to journalArticle

53 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: Contribution to journalArticle

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., Oct 2012, In : Polymer Chemistry. 3, 10, p. 2760-2767 8 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
2011

A general-order local coupled-cluster method based on the cluster-in-molecule approach

Rolik, Z. & Kllay, M., Sep 14 2011, In : Journal of Chemical Physics. 135, 10, 104111.

Research output: Contribution to journalArticle

136 Citations (Scopus)

Benchmark theoretical study on the dissociation energy of chlorine

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

Research output: Contribution to journalArticle

6 Citations (Scopus)
19 Citations (Scopus)

High-accuracy theoretical thermochemistry of atmospherically important nitrogen oxide derivatives

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

Research output: Contribution to journalArticle

15 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

30 Citations (Scopus)

Metal complexes of the merocyanine form of nitrobenzospyran: Structure, optical spectra, stability

Kubinyi, M., Varga, O., Baranyai, P., Kállay, M., Mizsei, R., Tárkányi, G. & Vidóczy, T., Aug 10 2011, In : Journal of Molecular Structure. 1000, 1-3, p. 77-84 8 p.

Research output: Contribution to journalArticle

34 Citations (Scopus)

Relativistic general-order coupled-cluster method for high-precision calculations: Application to the Al+ atomic clock

Kállay, M., Nataraj, H. S., Sahoo, B. K., Das, B. P. & Visscher, L., Mar 22 2011, In : Physical Review A - Atomic, Molecular, and Optical Physics. 83, 3, 030503.

Research output: Contribution to journalArticle

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., Jul 28 2011, In : Journal of Chemical Physics. 135, 4, 044513.

Research output: Contribution to journalArticle

35 Citations (Scopus)
2010

Full implementation and benchmark studies of Mukherjee's state-specific multireference coupled-cluster ansatz

Das, S., Mukherjee, D. & Kállay, M., Feb 26 2010, In : Journal of Chemical Physics. 132, 7, 074103.

Research output: Contribution to journalArticle

105 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: Contribution to journalArticle

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: Contribution to journalArticle

18 Citations (Scopus)

High-accuracy thermochemistry of atmospherically important fluorinated and chlorinated methane derivatives

Csontos, J., Rolik, Z., Das, S. & Kállay, M., Dec 23 2010, In : Journal of Physical Chemistry A. 114, 50, p. 13093-13103 11 p.

Research output: Contribution to journalArticle

71 Citations (Scopus)

Inclusion of selected higher excitations involving active orbitals in the state-specific multireference coupled-cluster theory

Das, S., Kállay, M. & Mukherjee, D., Dec 21 2010, In : Journal of Chemical Physics. 133, 23, 234110.

Research output: Contribution to journalArticle

29 Citations (Scopus)
2009
7 Citations (Scopus)

Calculation of electronic g-tensors using coupled cluster theory

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

Research output: Contribution to journalArticle

41 Citations (Scopus)
18 Citations (Scopus)
2008
86 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., Mar 31 2008, In : Tetrahedron. 64, 14, p. 3217-3224 8 p.

Research output: Contribution to journalArticle

23 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., Jun 16 2008, In : Chemical Physics. 349, 1-3, p. 37-57 21 p.

Research output: Contribution to journalArticle

23 Citations (Scopus)
99 Citations (Scopus)
2007

Analytic evaluation of Raman intensities in coupled-cluster theory

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

Research output: Contribution to journalArticle

9 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

22 Citations (Scopus)

Circular dichroism spectra of trans-chalcone epoxides

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

Research output: Contribution to journalArticle

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: Contribution to journalArticle

13 Citations (Scopus)

Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level

Gauss, J., Ruud, K. & Kállay, M., Aug 28 2007, In : Journal of Chemical Physics. 127, 7, 074101.

Research output: Contribution to journalArticle

45 Citations (Scopus)
2006
139 Citations (Scopus)

Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory

Heckert, M., Kállay, M., Tew, D. P., Klopper, W. & Gauss, J., Aug 11 2006, In : Journal of Chemical Physics. 125, 4, 044108.

Research output: Contribution to journalArticle

184 Citations (Scopus)

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

Kállay, M. & Gauss, J., Jun 4 2006, In : Journal of Molecular Structure: THEOCHEM. 768, 1-3, p. 71-77 7 p.

Research output: Contribution to journalArticle

28 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., Jun 8 2006, In : Journal of Physical Chemistry A. 110, 22, p. 7086-7091 6 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

249 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

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: Contribution to journalArticle

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., May 10 2006, In : Molecular Physics. 104, 9, p. 1457-1461 5 p.

Research output: Contribution to journalArticle

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: Contribution to journalArticle

244 Citations (Scopus)

Coupled-cluster methods including noniterative corrections for quadruple excitations

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

Research output: Contribution to journalArticle

246 Citations (Scopus)