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1

Entanglement Measures for Single- and Multireference Correlation Effects

Boguslawski, Katharina, Tecmer, Pawel̷, Legeza, Örs, Reiher, Markus

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 1.42 MB

english, 2012

2

Orbital Entanglement in Bond-Formation Processes

Boguslawski, Katharina, Tecmer, Paweł, Barcza, Gergely, Legeza, Örs, Reiher, Markus

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 3.18 MB

english, 2013

3

Efficient description of strongly correlated electrons with mean-field cost

Boguslawski, Katharina, Tecmer, Paweł, Ayers, Paul W., Bultinck, Patrick, De Baerdemacker, Stijn, Van Neck, Dimitri

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 235 KB

english, 2014

4

Assessing the Accuracy of New Geminal-Based Approaches

Tecmer, Paweł, Boguslawski, Katharina, Johnson, Paul A., Limacher, Peter A., Chan, Matthew, Verstraelen, Toon, Ayers, Paul W.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

5

Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds

Mottet, Matthieu, Tecmer, Paweł, Boguslawski, Katharina, Legeza, Örs, Reiher, Markus

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.91 MB

english, 2014

6

Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function

Boguslawski, Katharina, Tecmer, Paweł, Bultinck, Patrick, De Baerdemacker, Stijn, Van Neck, Dimitri, Ayers, Paul W.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.25 MB

english, 2014

7

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

Tecmer, Paweł, Severo Pereira Gomes, André, Knecht, Stefan, Visscher, Lucas

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 307 KB

english, 2014

8

Charge-Transfer Excitations in Uranyl Tetrachloride ([UO 2 Cl 4 ] 2– ): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?

Tecmer, Paweł, Bast, Radovan, Ruud, Kenneth, Visscher, Lucas

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 726 KB

english, 2012

9

Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides

Tecmer, Paweł, Gomes, André Severo Pereira, Ekström, Ulf, Visscher, Lucas

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.49 MB

english, 2011

10

Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal

Boguslawski, Katharina, Tecmer, Paweł, Limacher, Peter A., Johnson, Paul A., Ayers, Paul W., Bultinck, Patrick, De Baerdemacker, Stijn, Van Neck, Dimitri

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 607 KB

english, 2014

11

Orbital entanglement in quantum chemistry

Boguslawski, Katharina, Tecmer, Paweł

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 459 KB

english, 2014

12

Reliable modeling of the electronic spectra of realistic uranium complexes

Tecmer, Paweł, Govind, Niranjan, Kowalski, Karol, de Jong, Wibe A., Visscher, Lucas

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1021 KB

english, 2013

13

Scattering lengths in isotopologues of the RbYb system

Borkowski, Mateusz, Żuchowski, Piotr S., Ciuryło, Roman, Julienne, Paul S., Kędziera, Dariusz, Mentel, Łukasz, Tecmer, Paweł, Münchow, Frank, Bruni, Cristian, Görlitz, Axel

Journal:

Physical Review A

Year:

2013

Language:

english

File:

PDF, 371 KB

english, 2013

14

A quantum informational approach for dissecting chemical reactions

Duperrouzel, Corinne, Tecmer, Paweł, Boguslawski, Katharina, Barcza, Gergely, Legeza, Örs, Ayers, Paul W.

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 1.29 MB

english, 2015

15

Singlet ground state actinide chemistry with geminals

Tecmer, Paweł, Boguslawski, Katharina, Ayers, Paul W.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 4.04 MB

english, 2015

16

The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices

Tecmer, Paweł, van Lingen, Henk, Gomes, André Severo Pereira, Visscher, Lucas

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.07 MB

english, 2012

17

The Effect of Nitrido, Azide, and Nitrosyl Ligands on Magnetization Densities and Magnetic Properties of Iridium PNP Pincer-Type Complexes

Stuart, Daniel, Tecmer, Pawel, Ayers, Paul, Boguslawski, Katharina

Journal:

Year:

2015

Language:

english

File:

PDF, 3.51 MB

english, 2015

18

Dissecting the bond-formation process ofd10-metal–ethene complexes with multireference approaches

Zhao, Yilin, Boguslawski, Katharina, Tecmer, Paweł, Duperrouzel, Corinne, Barcza, Gergely, Legeza, Örs, Ayers, Paul W.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2015

Language:

english

File:

PDF, 2.34 MB

english, 2015

19

Dissecting the cation–cation interaction between two uranyl units

Tecmer, Paweł, Hong, Sung W., Boguslawski, Katharina

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.43 MB

english, 2016

20

Analysis of two-orbital correlations in wave functions restricted to electron-pair states

Boguslawski, Katharina, Tecmer, Paweł, Legeza, Örs

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 536 KB

english, 2016

21

On the multi-reference nature of plutonium oxides: PuO 22+ , PuO 2 , PuO 3 and PuO 2 (OH) 2

Boguslawski, Katharina, Réal, Florent, Tecmer, Paweł, Duperrouzel, Corinne, Gomes, André Severo Pereira, Legeza, Örs, Ayers, Paul W., Vallet, Valérie

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 8.82 MB

english, 2017

22

Erratum: Orbital entanglement in quantum chemistry

Boguslawski, Katharina, Tecmer, Paweł

Journal:

International Journal of Quantum Chemistry

Year:

2017

Language:

english

File:

PDF, 226 KB

english, 2017

23

Benchmark of dynamic electron correlation models for seniority-zero wavefunctions and their application to thermochemistry

Boguslawski, Katharina, Tecmer, Pawel

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.30 MB

english, 2017

24

Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties

Tecmer, Pawel, González-Espinoza, Cristina E. E.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.08 MB

english, 2018

25

Benchmarking the accuracy of seniority-zero wavefunction methods for non-covalent interactions

Brzęk, Filip, Boguslawski, Katharina, Tecmer, Pawel, Żuchowski, Piotr Szymon

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 1.46 MB

english, 2019

26

Assessing the accuracy of simplified Coupled Cluster methods for electronic excited states in f0 actinide compounds

Nowak, Artur, Tecmer, Pawel, Boguslawski, Katharina

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.33 MB

english, 2019