| The MRCC program system: Accurate quantum chemistry from water to proteins M Kállay, PR Nagy, D Mester, Z Rolik, G Samu, J Csontos, J Csóka, ... The Journal of chemical physics 152 (7), 2020 | 325 | 2020 |
| Oxygen reduction reaction on N-doped graphene: Effect of positions and scaling relations of adsorption energies Á Ganyecz, M Kállay The Journal of Physical Chemistry C 125 (16), 8551-8561, 2021 | 28 | 2021 |
| Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy Á Ganyecz, M Kállay, J Csontos Journal of Chemical Theory and Computation 13 (9), 4193-4204, 2017 | 27 | 2017 |
| High accuracy quantum chemical and thermochemical network data for the heats of formation of fluorinated and chlorinated methanes and ethanes Á Ganyecz, M Kállay, J Csontos The Journal of Physical Chemistry A 122 (28), 5993-6006, 2018 | 25 | 2018 |
| Thermochemistry of uracil, thymine, cytosine, and adenine Á Ganyecz, M Kállay, J Csontos The Journal of Physical Chemistry A 123 (18), 4057-4067, 2019 | 14 | 2019 |
| Theoretical and Thermochemical Network Approaches To Determine the Heats of Formation for HO2 and Its Ionic Counterparts Á Ganyecz, J Csontos, B Nagy, M Kállay The Journal of Physical Chemistry A 119 (7), 1164-1176, 2015 | 11 | 2015 |
| Oxygen reduction reaction on TiO2 rutile (1 1 0) surface in the presence of bridging hydroxyl groups Á Ganyecz, PD Mezei, M Kállay Computational and Theoretical Chemistry 1168, 112607, 2019 | 10 | 2019 |
| Accurate Theoretical Thermochemistry for Fluoroethyl Radicals Á Ganyecz, M Kállay, J Csontos The Journal of Physical Chemistry A 121 (5), 1153-1162, 2017 | 10 | 2017 |
| Synthesis and characterization of isophorondiamine-based oligoamides: catalytic effect of amides during the curing of epoxy resins L Kárpáti, Á Ganyecz, T Nagy, G Hamar, E Banka, M Kállay, V Vargha Polymer Bulletin 77 (9), 4655-4678, 2020 | 8 | 2020 |
| Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride Z Benedek, R Babar, Á Ganyecz, T Szilvási, Ö Legeza, G Barcza, V Ivády npj Computational Materials 9 (1), 187, 2023 | 4 | 2023 |
| First-principles theory of the nitrogen interstitial in hBN: a plausible model for the blue emitter Á Ganyecz, R Babar, Z Benedek, I Aharonovich, G Barcza, V Ivády Nanoscale 16 (8), 4125-4139, 2024 | 3 | 2024 |
| Symmetric carbon tetramers forming chemically stable spin qubits in hBN Z Benedek, R Babar, Á Ganyecz, T Szilvási, Ö Legeza, G Barcza, V Ivády arXiv preprint arXiv:2303.14110, 2023 | 2 | 2023 |
| Implementation and Optimization of the Embedded Cluster Reference Interaction Site Model with Atomic Charges Á Ganyecz, M Kállay The Journal of Physical Chemistry A 126 (15), 2417-2429, 2022 | 1 | 2022 |
| Comprehensive description of color centers by wave function theory: a CASSCF-NEVPT2 study of the NV defect in diamond Z Benedek, Á Ganyecz, A Pershin, V Ivády, G Barcza arXiv preprint arXiv:2406.05092, 2024 | | 2024 |
| Symmetric carbon tetramers forming chemically stable spin qubits in hexagonal boron nitride Z Benedek, R Babar, Á Ganyecz, T Szilvási, Ö Legeza, G Barcza, V Ivady Bulletin of the American Physical Society, 2024 | | 2024 |
| Near-coherent quantum emitters in hexagonal boron nitride with discrete polarization axes J Horder, D Scognamiglio, A Ganyecz, V Ivaday, M Kianinia, M Toth, ... arXiv preprint arXiv:2402.11786, 2024 | | 2024 |
| Low-Cost Generation of Optimal Molecular Orbitals for Multireference CI Expansion: Natural Orbitals Versus Rényi Entropy Minimized Orbitals Provided by the Density Matrix … K Petrov, Z Benedek, Á Ganyecz, G Barcza, A Olasz, Ö Legeza International Workshop on Quantum Systems in Chemistry, Physics, and Biology …, 2022 | | 2022 |
| Development and applications of accurate thermochemical methods Á Ganyecz PQDT-Global, 2019 | | 2019 |
| Nitrogen Implantation to Graphene Oxides. A Radio Frequency Plasma Treatment and Computational Approach–Implications for Electrocatalytic Application I Bertóti, S Farah, Á Ganyecz, M Kállay, J Madarász, M Mohai, K Laszlo A Radio Frequency Plasma Treatment and Computational Approach–Implications …, 0 | | |
