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X
Bultinck, Patrick
254  Ergebnisse:
Personensuche X
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1

Extending Conceptual Density Functional Theory toward First..:

Acke, Guillaume ; Van Hende, Daria ; De Vriendt, Xeno.
Journal of Chemical Theory and Computation.  , 2023
Link: https://doi.org/10.1021/..
 
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2

Impact of conformation and intramolecular interactions on v..:

Vermeyen, Tom ; Cunha, Ana ; Bultinck, Patrick.
Communications Chemistry.  6 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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3

Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-A..:

El Bakouri, Ouissam ; Szczepanik, Dariusz W. ; Jorner, Kjell...
Journal of the American Chemical Society.  144 (2022)  19 - p. 8560-8575 , 2022
Link: https://doi.org/10.1021/..
 
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4

Capturing correlation in the spin frustrated H3-ring using ..:

De Vriendt, Xeno ; De Vos, John ; De Baerdemacker, Stijn..
Molecular Physics.  121 (2022)  9-10 - p. , 2022
Link: https://doi.org/10.1080/..
 
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5

Analyzing the Behavior of Spin Phases in External Magnetic ..:

Lemmens, Laurent ; De Vriendt, Xeno ; Bultinck, Patrick.
Journal of Chemical Theory and Computation.  18 (2022)  6 - p. 3364-3376 , 2022
Link: https://doi.org/10.1021/..
 
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6

Constrained iterative Hirshfeld charges: A variational appr..:

Pujal, Leila ; van Zyl, Maximilian ; Vöhringer-Martinez, Esteban...
The Journal of Chemical Physics.  156 (2022)  19 - p. , 2022
Link: https://doi.org/10.1063/..
 
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7

Uncovering phase transitions that underpin the flat-planes ..:

De Vriendt, Xeno ; Van Hende, Daria ; De Baerdemacker, Stijn..
The Journal of Chemical Physics.  156 (2022)  24 - p. , 2022
Link: https://doi.org/10.1063/..
 
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8

Near-exact treatment of seniority-zero ground and excited s..:

Fecteau, Charles-Émile ; Cloutier, Samuel ; Moisset, Jean-David...
The Journal of Chemical Physics.  156 (2022)  19 - p. , 2022
Link: https://doi.org/10.1063/..
 
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9

Uncovering Clar's aromatic ‐sextet rule in the Hubbard mode..:

Van Hende, Daria ; Lemmens, Laurent ; De Baerdemacker, Stijn...
Journal of Computational Chemistry.  43 (2022)  7 - p. 457-464 , 2022
Link: https://doi.org/10.1002/..
 
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10

GQCP: The Ghent Quantum Chemistry Package:

Lemmens, Laurent ; De Vriendt, Xeno ; Van Hende, Daria...
The Journal of Chemical Physics.  155 (2021)  8 - p. , 2021
Link: https://doi.org/10.1063/..
 
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11

Exploring machine learning methods for absolute configurati..:

Vermeyen, Tom ; Brence, Jure ; Van Echelpoel, Robin...
Physical Chemistry Chemical Physics.  23 (2021)  35 - p. 19781-19789 , 2021
Link: https://doi.org/10.1039/..
 
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12

Quantifying Delocalization and Static Correlation Errors by..:

De Vriendt, Xeno ; Lemmens, Laurent ; De Baerdemacker, Stijn..
Journal of Chemical Theory and Computation.  17 (2021)  11 - p. 6808-6818 , 2021
Link: https://doi.org/10.1021/..
 
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13

A combined Raman optical activity and vibrational circular ..:

Bogaerts, Jonathan ; Desmet, Filip ; Aerts, Roy...
Physical Chemistry Chemical Physics.  22 (2020)  32 - p. 18014-18024 , 2020
Link: https://doi.org/10.1039/..
 
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14

CFA-18: a homochiral metal–organic framework (MOF) construc..:

Knippen, Katharina ; Bredenkötter, Björn ; Kanschat, Lisa...
Dalton Transactions.  49 (2020)  44 - p. 15758-15768 , 2020
Link: https://doi.org/10.1039/..
 
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15

Richardson–Gaudin mean-field for strong correlation in quan..:

Johnson, Paul A. ; Fecteau, Charles-Émile ; Berthiaume, Frédéric...
The Journal of Chemical Physics.  153 (2020)  10 - p. , 2020
Link: https://doi.org/10.1063/..
 
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