E-LIB Suche - Ergebnisse für: Nagy, Péter R

1

Polarizable AMOEBA model for simulating Mg2+·protein·nucleo..:

Melendez, Julian A. ; Nagy, Peter R. ; Varma, Sameer
Biophysical Journal. 123 (2024) 3 - p. 426a-427a , 2024

Link: https://doi.org/10.1016/..

2

Combining state-of-the-art quantum chemistry and machine le..:

Nandi, Apurba ; Nagy, Péter R.
Artificial Intelligence Chemistry. 2 (2024) 1 - p. 100036 , 2024

Link: https://doi.org/10.1016/..

3

Many-Body Methods for Surface Chemistry Come of Age: Achiev..:

Shi, Benjamin X. ; Zen, Andrea ; Kapil, Venkat...
Journal of the American Chemical Society. 145 (2023) 46 - p. 25372-25381 , 2023

Link: https://doi.org/10.1021/..

4

Improved polarizable force field for modeling Mg2+ binding ..:

Melendez, Julian A. ; Nagy, Peter R. ; Varma, Sameer
Biophysical Journal. 122 (2023) 3 - p. 37a , 2023

Link: https://doi.org/10.1016/..

5

Linear-Scaling Local Natural Orbital CCSD(T) Approach for O..:

Szabó, P. Bernát ; Csóka, József ; Kállay, Mihály.
Journal of Chemical Theory and Computation. 19 (2023) 22 - p. 8166-8188 , 2023

Link: https://doi.org/10.1021/..

6

Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleo..:

Delgado, Julian M. ; Nagy, Péter R. ; Varma, Sameer
Journal of Chemical Information and Modeling. 64 (2023) 2 - p. 378-392 , 2023

Link: https://doi.org/10.1021/..

7

Stability of Carbocyclic Phosphinyl Radicals: Effect of Rin..:

Ott, Anna ; Nagy, Péter R. ; Benkő, Zoltán
Inorganic Chemistry. 61 (2022) 41 - p. 16266-16281 , 2022

Link: https://doi.org/10.1021/..

8

Pursuing the basis set limit of CCSD(T) non-covalent intera..:

Nagy, Péter R. ; Gyevi-Nagy, László ; Lőrincz, Balázs D..
Molecular Physics. 121 (2022) 11-12 - p. , 2022

Link: https://doi.org/10.1080/..

9

Basis Set Limit CCSD(T) Energies for Extended Molecules via..:

Kállay, Mihály ; Horváth, Réka A. ; Gyevi-Nagy, László.
Journal of Chemical Theory and Computation. 19 (2022) 1 - p. 174-189 , 2022

Link: https://doi.org/10.1021/..

10

Interactions between large molecules pose a puzzle for refe..:

Al-Hamdani, Yasmine S. ; Nagy, Péter R. ; Zen, Andrea...
Nature Communications. 12 (2021) 1 - p. , 2021

Link: https://doi.org/10.1038/..

11

Methyl‐Induced Polarization Destabilizes the Noncovalent In..:

Rahman, Sanim ; Wineman‐Fisher, Vered ; Nagy, Péter R....
Chemistry – A European Journal. 27 (2021) 42 - p. 11005-11014 , 2021

Link: https://doi.org/10.1002/..

12

Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementa..:

Gyevi-Nagy, László ; Kállay, Mihály ; Nagy, Péter R.
Journal of Chemical Theory and Computation. 17 (2021) 2 - p. 860-878 , 2021

Link: https://doi.org/10.1021/..

13

Basis set truncation corrections for improved frozen natura..:

Nagy, Péter R. ; Gyevi-Nagy, László ; Kállay, Mihály
Molecular Physics. 119 (2021) 21-22 - p. , 2021

Link: https://doi.org/10.1080/..

14

Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmar..:

Szabó, P. Bernát ; Csóka, József ; Kállay, Mihály.
Journal of Chemical Theory and Computation. 17 (2021) 5 - p. 2886-2905 , 2021

Link: https://doi.org/10.1021/..

15

Size-consistent explicitly correlated triple excitation cor..:

Kállay, Mihály ; Horváth, Réka A. ; Gyevi-Nagy, László.
The Journal of Chemical Physics. 155 (2021) 3 - p. , 2021

Link: https://doi.org/10.1063/..