Suchergebnisse - "Nagy, Péter R"

PubPharm (41)

1

Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces

enthalten in: The Journal of chemical physics | 2024

von Csóka, J. | Hégely, B. | Nagy, P. | +1

2

Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleotide Complexes

enthalten in: Journal of chemical information and modeling | 2024

von Delgado, J. | Nagy, P. | Varma, S.

3

Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleotide Complexes

enthalten in: chemRxiv.org | 2024

von Delgado, J. | Nagy, P. | Varma, S.

4

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

enthalten in: chemRxiv.org | 2023

von Nandi, A. | Nagy, P.

5

Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems : Algorithms, Benchmarks, and Large-Scale Applications

enthalten in: Journal of chemical theory and computation | 2023

von Szabó, P. | Csóka, J. | Kállay, M. | +1

6

Many-Body Methods for Surface Chemistry Come of Age : Achieving Consensus with Experiments

enthalten in: Journal of the American Chemical Society | 2023

von Shi, B. | Zen, A. | Kapil, V. | +3

7

Linear-scaling local natural orbital CCSD(T) approach for open-shell systems: algorithm, benchmarks, and large-scale applications

enthalten in: arXiv.org | 2023

von Szabó, P. | Csóka, J. | Kállay, M. | +1

8

A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO

enthalten in: chemRxiv.org | 2023

von Shi, B. | Zen, A. | Kapil, V. | +3

9

Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach

enthalten in: Journal of chemical theory and computation | 2023

von Kállay, M. | Horváth, R. | Gyevi-Nagy, L. | +1

10

Stability of Carbocyclic Phosphinyl Radicals : Effect of Ring Size, Delocalization, and Sterics

enthalten in: Inorganic chemistry | 2022

von Ott, A. | Nagy, P. | Benkő, Z.

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