| 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), 074107, 2020 | 299 | 2020 |
| MRCC, a quantum chemical program suite M Kállay, Z Rolik, J Csontos, I Ladjánszki, L Szegedy, B Ladóczki, ... URL: http://www. mrcc. hu, accessed August 26th, 2016 | 258 | 2016 |
| Exact density functional and wave function embedding schemes based on orbital localization B Hégely, PR Nagy, GG Ferenczy, M Kállay The Journal of Chemical Physics 145 (6), 064107, 2016 | 102 | 2016 |
| Melt stabilization of polyethylene with dihydromyricetin, a natural antioxidant B Kirschweng, K Bencze, M Sárközi, B Hégely, G Samu, J Hári, ... Polymer Degradation and Stability 133, 192-200, 2016 | 70 | 2016 |
| Dual basis set approach for density functional and wave function embedding schemes B Hégely, PR Nagy, M Kállay Journal of chemical theory and computation 14 (9), 4600-4615, 2018 | 35 | 2018 |
| Melt stabilization of PE with natural antioxidants: Comparison of rutin and quercetin B Kirschweng, DM Tilinger, B Hégely, G Samu, D Tátraaljai, E Földes, ... European Polymer Journal 103, 228-237, 2018 | 31 | 2018 |
| Solvation and protonation of coumarin 102 in aqueous media: a fluorescence spectroscopic and theoretical study D Hessz, B Hégely, M Kállay, T Vidóczy, M Kubinyi The Journal of Physical Chemistry A 118 (28), 5238-5247, 2014 | 20 | 2014 |
| A QM/MM program using frozen localized orbitals and the Huzinaga equation B Hégely, F Bogár, GG Ferenczy, M Kállay Péter R. Surján: A Festschrift from Theoretical Chemistry Accounts, 133-144, 2016 | 7 | 2016 |
| Performance of multilevel methods for excited states B Hégely, ÁB Szirmai, D Mester, A Tajti, PG Szalay, M Kállay The Journal of Physical Chemistry A 126 (37), 6548-6557, 2022 | 6 | 2022 |
| Multilevel approach to the initial guess for self‐consistent field calculations B Hégely, M Kállay International Journal of Quantum Chemistry, e26782, 2021 | 3 | 2021 |
| Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces J Csóka, B Hégely, PR Nagy, M Kállay The Journal of Chemical Physics 160 (12), 2024 | | 2024 |
| Projected atomic orbitals as optimal virtual space for excited state projection-based embedding calculations ÁB Szirmai, B Hégely, A Tajti, M Kállay, PG Szalay | | 2024 |
| Development of Multilevel Methods Using Frozen Localized Orbitals B Hégely PQDT-Global, 2019 | | 2019 |
