• 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
2020

Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications

Gyevi-Nagy, L., Kállay, M. & Nagy, P. R., Jan 14 2020, In : Journal of chemical theory and computation. 16, 1, p. 366-384 19 p.

Research output: Contribution to journalArticle

Open Access
1 Citation (Scopus)

Speeding up density fitting Hartree–Fock calculations with multipole approximations

Csóka, J. & Kállay, M., 2020, (Accepted/In press) In : Molecular Physics. e1769213.

Research output: Contribution to journalArticle

The MRCC program system: Accurate quantum chemistry from water to proteins

Kállay, M., Nagy, P. R., Mester, D., Rolik, Z., Samu, G., Csontos, J., Csóka, J., Szabó, P. B., Gyevi-Nagy, L., Hégely, B., Ladjánszki, I., Szegedy, L., Ladóczki, B., Petrov, K., Farkas, M., Mezei, P. D. & Ganyecz, Á., Feb 21 2020, In : Journal of Chemical Physics. 152, 7, 074107.

Research output: Contribution to journalArticle

Open Access
1 Citation (Scopus)
2019
10 Citations (Scopus)
3 Citations (Scopus)

Construction of a Range-Separated Dual-Hybrid Direct Random Phase Approximation

Mezei, P. D. & Kállay, M., Jan 1 2019, (Accepted/In press) In : Journal of chemical theory and computation.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Oxygen reduction reaction on TiO2 rutile (1 1 0) surface in the presence of bridging hydroxyl groups

Ganyecz, Á., Mezei, P. D. & Kállay, M., Nov 15 2019, In : Computational and Theoretical Chemistry. 1168, 112607.

Research output: Contribution to journalArticle

Open Access
1 Citation (Scopus)
3 Citations (Scopus)
Open Access
2 Citations (Scopus)

Reducing the Many-Electron Self-Interaction Error in the Second-Order Screened Exchange Method

Mezei, P. D., Ruzsinszky, A. & Kállay, M., Jan 1 2019, (Accepted/In press) In : Journal of chemical theory and computation.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Strong ion pair charge transfer interaction of 1,8-naphthalimide-bipyridinium conjugates with basic anions-towards the development of a new type of turn-on fluorescent anion sensors

Szakács, Z., Bojtár, M., Hessz, D., Rousseva, S., Bitter, I., Drahos, L., Hilbers, M., Zhang, H., Kállay, M. & Kubinyi, M., Jan 1 2019, In : New Journal of Chemistry. 43, 17, p. 6666-6674 9 p.

Research output: Contribution to journalArticle

Open Access

Synthesis and characterization of isophorondiamine-based oligoamides: catalytic effect of amides during the curing of epoxy resins

Kárpáti, L., Ganyecz, Á., Nagy, T., Hamar, G., Banka, E., Kállay, M. & Vargha, V., Jan 1 2019, (Accepted/In press) In : Polymer Bulletin.

Research output: Contribution to journalArticle

Open Access
1 Citation (Scopus)

Thermochemistry of Uracil, Thymine, Cytosine, and Adenine

Ganyecz, Á., Kállay, M. & Csontos, J., May 9 2019, In : Journal of Physical Chemistry A. 123, 18, p. 4057-4067 11 p.

Research output: Contribution to journalArticle

2018

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: Contribution to journalArticle

4 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: Contribution to journalArticle

8 Citations (Scopus)

Efficient evaluation of the geometrical first derivatives of three-center Coulomb integrals

Samu, G. & Kállay, M., Sep 28 2018, In : Journal of Chemical Physics. 149, 12, 124101.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Experimental evidence of TICT state in 4-piperidinyl-1,8-naphthalimide-a kinetic and mechanistic study

Szakács, Z., Rousseva, S., Bojtár, M., Hessz, D., Bitter, I., Kállay, M., Hilbers, M., Zhang, H. & Kubinyi, M., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 15, p. 10155-10164 10 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

High Accuracy Quantum Chemical and Thermochemical Network Data for the Heats of Formation of Fluorinated and Chlorinated Methanes and Ethanes

Ganyecz, Á., Kállay, M. & Csontos, J., Jun 25 2018, In : Journal of Physical Chemistry A. 122, 28, p. 5993-6006 14 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)
3 Citations (Scopus)

Novel strategy to implement active-space coupled-cluster methods

Rolik, Z. & Kállay, M., Mar 28 2018, In : Journal of Chemical Physics. 148, 12, 124108.

Research output: Contribution to journalArticle

Preparation of enantiopure 1-isopentyl-3-methyl-3-phospholene 1-oxide via the formation of diastereomeric complexes

Bagi, P., Juhász, K., Kállay, M., Hessz, D., Kubinyi, M., Fogassy, E. & Keglevich, G., Jan 2018, In : Heteroatom Chemistry. 29, 1, e21411.

Research output: Contribution to journalArticle

Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments

Mester, D., Nagy, P. R. & Kállay, M., Mar 7 2018, In : Journal of Chemical Physics. 148, 9, 094111.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Simple Modifications of the SCAN Meta-Generalized Gradient Approximation Functional

Mezei, P. D., Csonka, G. I. & Kállay, M., May 8 2018, In : Journal of chemical theory and computation. 14, 5, p. 2469-2479 11 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)
2017

Accurate Theoretical Thermochemistry for Fluoroethyl Radicals

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

Research output: Contribution to journalArticle

4 Citations (Scopus)

Efficient evaluation of three-center Coulomb integrals

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

Research output: Contribution to journalArticle

6 Citations (Scopus)
20 Citations (Scopus)

Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy

Ganyecz, Á., Kállay, M. & Csontos, J., Sep 12 2017, In : Journal of chemical theory and computation. 13, 9, p. 4193-4204 12 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)
30 Citations (Scopus)

Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

Mester, D., Nagy, P. R. & Kállay, M., May 21 2017, In : Journal of Chemical Physics. 146, 19, 194102.

Research output: Contribution to journalArticle

19 Citations (Scopus)

Theoretical study on the photooxygenation and photorearrangement reactions of 3-hydroxyflavone

Szakács, Z., Kállay, M. & Kubinyi, M., Jan 1 2017, In : RSC Advances. 7, 51, p. 32185-32192 8 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)
2016

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., Apr 25 2016, In : Chemistry - A European Journal. 22, 18, p. 6382-6388 7 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)
13 Citations (Scopus)

Enthalpy Differences of the n-Pentane Conformers

Csontos, J., Nagy, B., Gyevi-Nagy, L., Kállay, M. & Tasi, G., Jun 14 2016, In : Journal of chemical theory and computation. 12, 6, p. 2679-2688 10 p.

Research output: Contribution to journalReview article

5 Citations (Scopus)

Exact density functional and wave function embedding schemes based on orbital localization

Hégely, B., Nagy, P. R., Ferenczy, G. & Kállay, M., Aug 14 2016, In : Journal of Chemical Physics. 145, 6, 064107.

Research output: Contribution to journalArticle

38 Citations (Scopus)

Melt stabilization of polyethylene with dihydromyricetin, a natural antioxidant

Kirschweng, B., Bencze, K., Sárközi, M., Hégely, B., Samu, G., Hári, J., Tátraaljai, D., Földes, E., Kállay, M. & Pukánszky, B., Nov 1 2016, In : Polymer Degradation and Stability. 133, p. 192-200 9 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Supramolecular FRET modulation by pseudorotaxane formation of a ditopic stilbazolium dye and carboxylato-pillar[5]arene

Bojtár, M., Szakács, Z., Hessz, D., Bazsó, F. L., Kállay, M., Kubinyi, M. & Bitter, I., Oct 1 2016, In : Dyes and Pigments. 133, p. 415-423 9 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)
10 Citations (Scopus)

The kinetics and mechanism of photooxygenation of 4′-diethylamino-3-hydroxyflavone

Szakács, Z., Bojtár, M., Drahos, L., Hessz, D., Kállay, M., Vidóczy, T., Bitter, I. & Kubinyi, M., Feb 1 2016, In : Photochemical and Photobiological Sciences. 15, 2, p. 219-227 9 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)
2015
11 Citations (Scopus)

Accurate Diels-Alder Reaction Energies from Efficient Density Functional Calculations

Mezei, P. D., Csonka, G. I. & Kállay, M., Jun 9 2015, In : Journal of chemical theory and computation. 11, 6, p. 2879-2888 10 p.

Research output: Contribution to journalArticle

13 Citations (Scopus)

A QM/MM program using frozen localized orbitals and the Huzinaga equation

Hégely, B., Bogár, F., Ferenczy, G. G. & Kállay, M., Nov 1 2015, In : Theoretical Chemistry Accounts. 134, 11, 132.

Research output: Contribution to journalArticle

5 Citations (Scopus)

A second-order multi-reference quasiparticle-based perturbation theory

Rolik, Z. & Kállay, M., Dec 1 2015, In : Theoretical Chemistry Accounts. 134, 12, p. 1-8 8 p., 143.

Research output: Contribution to journalArticle

A study on the optical resolution of 1-isopropyl-3-methyl-3-phospholene 1-oxide and its use in the synthesis of borane and platinum complexes

Bagi, P., Juhász, K., Timári, I., Kövér, K. E., Mester, D., Kállay, M., Kubinyi, M., Szilvási, T., Pongrácz, P., Kollár, L., Karaghiosoff, K., Czugler, M., Drahos, L., Fogassy, E. & Keglevich, G., Nov 15 2015, In : Journal of Organometallic Chemistry. 797, p. 140-152 13 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

34 Citations (Scopus)

Linear-scaling implementation of the direct random-phase approximation

Kállay, M., May 28 2015, In : Journal of Chemical Physics. 142, 20, 204105.

Research output: Contribution to journalArticle

58 Citations (Scopus)

Synthesis and Evaluation of Nicotinic Acid Derived Tetrazines for Bioorthogonal Labeling

Cserép, G. B., Demeter, O., Bätzner, E., Kállay, M., Wagenknecht, H. A. & Kele, P., Sep 16 2015, In : Synthesis (Germany). 47, 18, p. 2738-2744 7 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

Theoretical and thermochemical network approaches to determine the heats of formation for HO2 and its ionic counterparts

Ganyecz, Á., Csontos, J., Nagy, B. & Kállay, M., Feb 19 2015, In : Journal of Physical Chemistry A. 119, 7, p. 1164-1176 13 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

The π-electron delocalization in 2-oxazolines revisited: Quantification and comparison with its analogue in esters

Fimberger, M., Luef, K. P., Payerl, C., Fischer, R. C., Stelzer, F., Kállay, M. & Wiesbrock, F., 2015, In : Materials. 8, 8, p. 5385-5397 13 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Unconventional bond functions for quantum chemical calculations

Mester, D., Csontos, J. & Kállay, M., Jun 16 2015, In : Theoretical Chemistry Accounts. 134, 6

Research output: Contribution to journalArticle

6 Citations (Scopus)