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List of works by Katharina Boguslawski

A configuration interaction correction on top of pair coupled cluster doubles

A quantum informational approach for dissecting chemical reactions ⬇️

article published in 2015

A refined, efficient mean solvation force model that includes the interior volume contribution

scientific article

Accurate ab Initio Spin Densities

scientific article

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

scientific article published on 14 October 2016

Assessing the Accuracy of Tailored Coupled Cluster Methods Corrected by Electronic Wave Functions of Polynomial Cost

scientific article published on 29 December 2021

Assessing the accuracy of new geminal-based approaches.

scientific article published on 30 April 2014

Assessing the accuracy of simplified coupled cluster methods for electronic excited states in f0 actinide compounds

scientific article published on 30 August 2019

Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to Thermochemistry.

scientific article

Benchmarking the Accuracy of Seniority-Zero Wave Function Methods for Noncovalent Interactions

scientific article published on 11 June 2019

Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes

article

Construction of CASCI-type wave functions for very large active spaces

scientific article

Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches ⬇️

Dissecting the cation-cation interaction between two uranyl units

scientific article published on 23 June 2016

Efficient description of strongly correlated electrons with mean-field cost ⬇️

scholarly article in Physical Review B, vol. 89 no. 20, May 2014

Elucidating cation–cation interactions in neptunyl dications using multi-reference ab initio theory

scientific article published on 01 January 2019

Entanglement Measures for Single- and Multireference Correlation Effects

article by Katharina Boguslawski et al published 12 October 2012 in Journal of Physical Chemistry Letters

Erratum: "Targeting excited states in all-trans polyenes with electron-pair states" [J. Chem. Phys. 145, 234105 (2016)].

scientific article published in October 2017

Erratum: Orbital entanglement in quantum chemistry

scholarly article by Katharina Boguslawski & Paweł Tecmer published 30 August 2017 in International Journal of Quantum Chemistry

Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry

scientific article published in 2022

Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals ⬇️

scientific article published on 27 October 2015

Mixed uranyl and neptunyl cation-cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions

scientific article published on 06 May 2020

Modeling the electronic structures of the ground and excited states of the ytterbium atom and the ytterbium dimer: A modern quantum chemistry perspective

scientific article published on 8 June 2019

New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides

scientific article

Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function.

scientific article

On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2. ⬇️

scientific article

Open-shell extensions to closed-shell pCCD

scientific article published in 2021

Optimized unrestricted Kohn–Sham potentials from ab initio spin densities ⬇️

scientific article published on January 28, 2013

Orbital Entanglement in Bond-Formation Processes

scientific article published on 4 June 2013

Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions

scientific article

Orbital entanglement in quantum chemistry ⬇️

scholarly article by Katharina Boguslawski & Paweł Tecmer published 13 December 2014 in International Journal of Quantum Chemistry

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

scientific article

Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics

scientific article

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

article

Resolving the π-assisted U–N σ f -bond formation using quantum information theory

scientific article published in 2022

Selection of active spaces for multiconfigurational wavefunctions

article published in 2015

Singlet ground state actinide chemistry with geminals

scientific article published on 01 June 2015

Targeting Doubly Excited States with Equation of Motion Coupled Cluster Theory Restricted to Double Excitations

scientific article published on 10 December 2018

Targeting excited states in all-trans polyenes with electron-pair states.

scientific article published in December 2016

The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes

scientific article published in 2015

Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO

article published in 2014

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