E-LIB Suche - Ergebnisse für: Tecmer, Paweł

1

PyBEST: Improved functionality and enhanced performance:

Boguslawski, Katharina ; Brzęk, Filip ; Chakraborty, Rahul...
Computer Physics Communications. 297 (2024) - p. 109049 , 2024

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

2

Toward Reliable Dipole Moments without Single Excitations: ..:

Chakraborty, Rahul ; de Moraes, Matheus Morato F. ; Boguslawski, Katharina...
Journal of Chemical Theory and Computation. 20 (2024) 11 - p. 4689-4702 , 2024

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

3

Accelerating Pythonic Coupled-Cluster Implementations: A Co..:

Kriebel, Maximilian H. ; Tecmer, Paweł ; Gałyńska, Marta..
Journal of Chemical Theory and Computation. 20 (2024) 3 - p. 1130-1142 , 2024

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

4

Delving into the catalytic mechanism of molybdenum cofactor..:

Gałyńska, Marta ; de Moraes, Matheus Morato F. ; Tecmer, Paweł.
Physical Chemistry Chemical Physics. 26 (2024) 27 - p. 18918-18929 , 2024

Link: https://doi.org/10.1039/..

5

Towards reliable and efficient modeling of [Cu2O2]2+-based ..:

de Moraes, Matheus Morato F. ; Tecmer, Paweł
Physical Chemistry Chemical Physics. , 2024

Link: https://doi.org/10.1039/..

6

Geminal-Based Strategies for Modeling Large Building Blocks..:

Tecmer, Paweł ; Gałyńska, Marta ; Szczuczko, Lena.
The Journal of Physical Chemistry Letters. 14 (2023) 44 - p. 9909-9917 , 2023

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

7

Static embedding with pair coupled cluster doubles based me..:

Chakraborty, Rahul ; Boguslawski, Katharina ; Tecmer, Paweł
Physical Chemistry Chemical Physics. 25 (2023) 37 - p. 25377-25388 , 2023

Link: https://doi.org/10.1039/..

8

The relationship between structure and excited-state proper..:

Jahani, Seyedehdelaram ; Boguslawski, Katharina ; Tecmer, Paweł
RSC Advances. 13 (2023) 40 - p. 27898-27911 , 2023

Link: https://doi.org/10.1039/..

9

Resolving the π-assisted U–N σf-bond formation using quantu..:

Leszczyk, Aleksandra ; Dome, Tibor ; Tecmer, Paweł..
Physical Chemistry Chemical Physics. 24 (2022) 35 - p. 21296-21307 , 2022

Link: https://doi.org/10.1039/..

10

Geminal-based electronic structure methods in quantum chemi..:

Tecmer, Paweł ; Boguslawski, Katharina
Physical Chemistry Chemical Physics. 24 (2022) 38 - p. 23026-23048 , 2022

Link: https://doi.org/10.1039/..

11

Diffuse Basis Functions for Relativistic s and d Block Gaus..:

Dyall, Kenneth G. ; Tecmer, Paweł ; Sunaga, Ayaki
Journal of Chemical Theory and Computation. 19 (2022) 1 - p. 198-210 , 2022

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

12

Reexamination of the ground-state Born-Oppenheimer Yb2 pote..:

Visentin, Giorgio ; Buchachenko, Alexei A. ; Tecmer, Paweł
Physical Review A. 104 (2021) 5 - p. , 2021

Link: https://doi.org/10.1103/..

13

Multi-reference ab initio calculations of Hg spectral data ..:

Gogyan, Anahit ; Tecmer, Paweł ; Zawada, Michał
Optics Express. 29 (2021) 6 - p. 8654 , 2021

Link: https://doi.org/10.1364/..

14

Pythonic Black-box Electronic Structure Tool (PyBEST). An o..:

Boguslawski, Katharina ; Leszczyk, Aleksandra ; Nowak, Artur...
Computer Physics Communications. 264 (2021) - p. 107933 , 2021

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

15

Mixed uranyl and neptunyl cation–cation interaction-driven ..:

Tecmer, Paweł ; Schindler, Frank ; Leszczyk, Aleksandra.
Physical Chemistry Chemical Physics. 22 (2020) 19 - p. 10845-10852 , 2020

Link: https://doi.org/10.1039/..