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Bence Hégely
Bence Hégely
在 mail.bme.hu 的电子邮件经过验证
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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
3352020
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
2772016
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
1042016
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
722016
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
362018
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
332018
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
202014
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
92016
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
62022
Multilevel approach to the initial guess for selfconsistent field calculations
B Hégely, M Kállay
International Journal of Quantum Chemistry, e26782, 2021
32021
Projected atomic orbitals as optimal virtual space for excited state projection-based embedding calculations
ÁB Szirmai, B Hégely, A Tajti, M Kállay, PG Szalay
12024
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
Development of Multilevel Methods Using Frozen Localized Orbitals
B Hégely
PQDT-Global, 2019
2019
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