Peter R Nagy
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Explore the profile of Peter R Nagy including associated specialties, affiliations and a list of published articles.
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Articles
28
Citations
385
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Recent Articles
1.
Ladoczki B, Gyevi-Nagy L, Nagy P, Kallay M
J Chem Theory Comput
. 2025 Feb;
21(5):2432-2447.
PMID: 40008851
Parallel algorithms to accelerate explicitly correlated second-order Mo̷ller-Plesset (MP2) and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] calculations and benchmarks on extended molecular systems are reported. A hybrid Open...
2.
Mester D, Nagy P, Csoka J, Gyevi-Nagy L, Szabo P, Horvath R, et al.
J Phys Chem A
. 2025 Feb;
129(8):2086-2107.
PMID: 39957179
mrcc is a versatile suite of quantum chemistry programs designed for accurate and density functional theory (DFT) calculations. This contribution outlines the general features and recent developments of the package....
3.
Lorincz B, Nagy P
J Phys Chem A
. 2024 Nov;
128(47):10282-10298.
PMID: 39556045
Recent advances in local electron correlation approaches have enabled the relatively routine access to CCSD(T) [that is, coupled cluster (CC) with single, double, and perturbative triple excitations] computations for molecules...
4.
Nagy P
Chem Sci
. 2024 Sep;
PMID: 39246365
In this feature, we review the current capabilities of local electron correlation methods up to the coupled cluster model with single, double, and perturbative triple excitations [CCSD(T)], which is a...
5.
Mester D, Nagy P, Kallay M
J Chem Theory Comput
. 2024 Aug;
20(17):7453-7468.
PMID: 39207805
The calculation of density-based basis-set correction (DBBSC), which remedies the basis-set incompleteness (BSI) error of the correlation energy, is combined with local approximations. Aiming at large-scale applications, the procedure is...
6.
Csoka J, Hegely B, Nagy P, Kallay M
J Chem Phys
. 2024 Mar;
160(12).
PMID: 38530010
The theory of analytic gradients is presented for the projector-based density functional theory (DFT) embedding approach utilizing the Huzinaga-equation. The advantages of the Huzinaga-equation-based formulation are demonstrated. In particular, it...
7.
Delgado J, Nagy P, Varma S
J Chem Inf Model
. 2023 Dec;
64(2):378-392.
PMID: 38051630
Molecular mechanics (MM) simulations have the potential to provide detailed insights into the mechanisms of enzymes that utilize nucleotides as cofactors. In most cases, the activities of these enzymes also...
8.
Shi B, Zen A, Kapil V, Nagy P, Gruneis A, Michaelides A
J Am Chem Soc
. 2023 Nov;
145(46):25372-25381.
PMID: 37948071
The adsorption energy of a molecule onto the surface of a material underpins a wide array of applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key...
9.
Szabo P, Csoka J, Kallay M, Nagy P
J Chem Theory Comput
. 2023 Nov;
19(22):8166-8188.
PMID: 37921429
The extension of the highly optimized local natural orbital (LNO) coupled cluster (CC) with single-, double-, and perturbative triple excitations [LNO-CCSD(T)] method is presented for high-spin open-shell molecules based on...
10.
Kallay M, Horvath R, Gyevi-Nagy L, Nagy P
J Chem Theory Comput
. 2022 Dec;
19(1):174-189.
PMID: 36576419
Several approximations are introduced and tested to reduce the computational expenses of the explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method for both closed and open-shell species....