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Boguslawski, Katharina
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1

Benchmarking Ionization Potentials from pCCD Tailored Coupl..:

Gałyńska, Marta ; Boguslawski, Katharina
Journal of Chemical Theory and Computation.  20 (2024)  10 - p. 4182-4195 , 2024
Link: https://doi.org/10.1021/..
 
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2

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/..
 
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3

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/..
 
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4

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/..
 
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5

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/..
 
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6

A configuration interaction correction on top of pair coupl..:

Nowak, Artur ; Boguslawski, Katharina
Physical Chemistry Chemical Physics.  25 (2023)  10 - p. 7289-7301 , 2023
Link: https://doi.org/10.1039/..
 
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7

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/..
 
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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/..
 
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9

Benchmarking ionization potentials using the simple pCCD mo..:

Mamache, Saddem ; Gałyńska, Marta ; Boguslawski, Katharina
Physical Chemistry Chemical Physics.  25 (2023)  27 - p. 18023-18029 , 2023
Link: https://doi.org/10.1039/..
 
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10

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/..
 
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11

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/..
 
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12

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/..
 
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13

Orbital entanglement and correlation from pCCD-tailored cou..:

Nowak, Artur ; Legeza, Örs ; Boguslawski, Katharina
The Journal of Chemical Physics.  154 (2021)  8 - p. , 2021
Link: https://doi.org/10.1063/..
 
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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/..
 
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15

Open-shell extensions to closed-shell pCCD:

Boguslawski, Katharina
Chemical Communications.  57 (2021)  92 - p. 12277-12280 , 2021
Link: https://doi.org/10.1039/..
 
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