Katharina Boguslawski
TitleCited byYear
Entanglement Measures for Single-and Multireference Correlation Effects
K Boguslawski, P Tecmer, O Legeza, M Reiher
The Journal of Physical Chemistry Letters 3 (21), 3129-3135, 2012
1042012
Can DFT accurately predict spin densities? Analysis of discrepancies in iron nitrosyl complexes
K Boguslawski, CR Jacob, M Reiher
Journal of Chemical Theory and Computation 7 (9), 2740-2752, 2011
772011
Orbital entanglement in bond-formation processes
K Boguslawski, P Tecmer, G Barcza, O Legeza, M Reiher
Journal of Chemical Theory and Computation 9 (7), 2959-2973, 2013
742013
Accurate ab initio spin densities
K Boguslawski, KH Marti, O Legeza, M Reiher
Journal of Chemical Theory and Computation 8 (6), 1970-1982, 2012
662012
Efficient description of strongly correlated electrons with mean-field cost
K Boguslawski, P Tecmer, PW Ayers, P Bultinck, S De Baerdemacker, ...
Phys. Rev. B 89 (20), 201106(R), 2014
542014
Selection of active spaces for multiconfigurational wavefunctions
S Keller, K Boguslawski, T Janowski, M Reiher, P Pulay
The Journal of Chemical Physics 142 (24), 244104, 2015
522015
Assessing The Accuracy Of New Geminal-Based Approaches
P Tecmer, K Boguslawski, PA Johnson, PA Limacher, M Chan, ...
J. Phys. Chem. A 118 (39), 9058–9068, 2014
422014
Construction of CASCI-type wave functions for very large active spaces
K Boguslawski, KH Marti, M Reiher
Journal of Chemical Physics 134 (22), 224101, 2011
392011
Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds
M Mottet, P Tecmer, K Boguslawski, Ö Legeza, M Reiher
Physical Chemistry Chemical Physics 16 (19), 8872-8880, 2014
362014
Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO
P Tecmer, K Boguslawski, Ö Legeza, M Reiher
Physical Chemistry Chemical Physics 16 (2), 719-727, 2014
362014
Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal
K Boguslawski, P Tecmer, PA Limacher, PA Johnson, PW Ayers, ...
The Journal of Chemical Physics 140 (21), 214114, 2014
342014
Orbital entanglement in quantum chemistry
K Boguslawski, P Tecmer
International Journal of Quantum Chemistry 115 (19), 1289-1295, 2015
252015
Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function
K Boguslawski, P Tecmer, P Bultinck, S De Baerdemacker, D Van Neck, ...
Journal of Chemical Theory and Computation 10 (11), 4873-4882, 2014
232014
Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-reference orbital Geminals
K Boguslawski, PW Ayers
Journal of chemical theory and computation 11 (11), 5252-5261, 2015
202015
Horton 2.0. 1
T Verstraelen, P Tecmer, F Heidar-Zadeh, K Boguslawski, M Chan, ...
Available at theochem. github. com/horton/. Accessed August 28, 2017, 2016
182016
A quantum informational approach for dissecting chemical reactions
C Duperrouzel, P Tecmer, K Boguslawski, G Barcza, Ö Legeza, PW Ayers
Chemical Physics Letters 621, 160-164, 2015
162015
Optimized unrestricted Kohn–Sham potentials from ab initio spin densities
K Boguslawski, CR Jacob, M Reiher
The Journal of chemical physics 138 (4), 044111, 2013
162013
A refined, efficient mean solvation force model that includes the interior volume contribution
JR Allison, K Boguslawski, F Fraternali, WF van Gunsteren
The Journal of Physical Chemistry B 115 (15), 4547-4557, 2011
162011
Singlet ground state actinide chemistry with geminals
P Tecmer, K Boguslawski, PW Ayers
Physical Chemistry Chemical Physics 17 (22), 14427-14436, 2015
152015
Targeting excited states in all-trans polyenes with electron-pair states
K Boguslawski
The Journal of Chemical Physics 145 (23), 234105, 2016
102016
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Articles 1–20