Author of the publication

copy delete add this publication to your clipboard
community post
history of this post
URL
DOI
BibTeX
EndNote
APA
Chicago
DIN 1505
Harvard
MSOffice XML

Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method.

P. Bultinck, W. Langenaeker, R. Carbó-Dorca, and J. Tollenaere. Journal of Chemical Information and Computer Sciences, 43 (2): 422-428 (2003)

Please choose a person to relate this publication to

To differ between persons with the same name, the academic degree and the title of an important publication will be displayed. You can also use the button next to the name to display some publications already assigned to the person.

Patrick Kopper University of Stuttgart

GALÆXI Application: NASA Rotor 37M. Kurz, D. Kempf, M. Blind, P. Kopper, P. Offenhäuser, A. Schwarz, S. Starr, J. Keim, and A. Beck. Dataset, (2024)Related to: Kempf, Daniel et al. “GALÆXI: Solving complex compressible flows with high-order discontinuous Galerkin methods on accelerator-based systems.” (2024). arXiv: 2404.12703.

GALÆXI Application: NASA Rotor 37M. Kurz, D. Kempf, M. Blind, P. Kopper, P. Offenhäuser, A. Schwarz, S. Starr, J. Keim, and A. Beck. Dataset, (2024)Related to: Kempf, Daniel et al. “GALÆXI: Solving complex compressible flows with high-order discontinuous Galerkin methods on accelerator-based systems.” (2024). arXiv: 2404.12703.GALÆXI Verification: Convergence TestsM. Kurz, D. Kempf, M. Blind, P. Kopper, P. Offenhäuser, A. Schwarz, S. Starr, J. Keim, and A. Beck. Dataset, (2024)Related to: Kempf, Daniel et al. “GALÆXI: Solving complex compressible flows with high-order discontinuous Galerkin methods on accelerator-based systems.” (2024). arXiv: 2404.12703.GALÆXI ScalingM. Kurz, D. Kempf, M. Blind, P. Kopper, P. Offenhäuser, A. Schwarz, S. Starr, J. Keim, and A. Beck. Dataset, (2024)Related to: Kempf, Daniel et al. “GALÆXI: Solving complex compressible flows with high-order discontinuous Galerkin methods on accelerator-based systems.” (2024). arXiv: 2404.12703.

Patrick Gralka University of Stuttgart

Patrick Maisenhölder University of Stuttgart

Patrick Lerge University of Stuttgart

Patrick Hippold University of Stuttgart

Other publications of authors with the same name

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density.D. Vanfleteren, D. Ghillemijn, D. Neck, P. Bultinck, M. Waroquier, and P. Ayers. Journal of Computational Chemistry, 32 (16): 3485-3496 (2011)Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure-Function Relationships for Auxin-like Molecules.N. Ferro, A. Gallegos, P. Bultinck, H. Jacobsen, R. Carbó-Dorca, and T. Reinard. Journal of Chemical Information and Modeling, 46 (4): 1751-1762 (2006)Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM).J. Martinez, J. Barroso, P. Bultinck, and R. Carbó-Dorca. Journal of Chemical Information and Modeling, 46 (4): 1657-1665 (2006)Reply to 'comment on "extending hirshfeld-I to bulk and periodic materials"'.D. Vanpoucke, I. Driessche, and P. Bultinck. Journal of Computational Chemistry, 34 (5): 422-427 (2013)Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method.P. Bultinck, W. Langenaeker, R. Carbó-Dorca, and J. Tollenaere. Journal of Chemical Information and Computer Sciences, 43 (2): 422-428 (2003)Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity.P. Bultinck, R. Carbó-Dorca, and C. Alsenoy. Journal of Chemical Information and Computer Sciences, 43 (4): 1208-1217 (2003)A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix.B. Verstichel, H. van Aggelen, D. Neck, P. Bultinck, and S. Baerdemacker. Comput. Phys. Commun., 182 (6): 1235-1244 (2011)Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme.S. Damme, and P. Bultinck. Journal of Computational Chemistry, 30 (12): 1749-1757 (2009)Generate: A program for 3-D structure generation and conformational analysis of peptides and peptidomimetics.P. Bultinck, S. Augustynen, H. Hilbers, E. Moret, and J. Tollenaere. Journal of Computational Chemistry, 23 (7): 746-754 (2002)A new computer program for QSAR-analysis: ARTE-QSAR.S. Damme, and P. Bultinck. Journal of Computational Chemistry, 28 (11): 1924-1928 (2007)