TU Dresden » Fakultäten » Mathematik und Naturwissenschaften » Chemie und Lebensmittelchemie » Physikalische Chemie » Theoretische Chemie

Dr. Kati Finzel


Publikationen

  • K. Finzel, The first order atomic fragment approach - an orbital-free implementation of density functional theory, J. Chem. Phys. 151, 024109 (2019), DOI: 10.1063/1.5099217
  • K. Finzel, M. Kohout A fragment-based approximation of the Pauli kinetic energy, Theor. Chem. Acc. 137, 182 (2018), DOI: 10.1007/s00214-018-2395-9
  • K. Finzel, Chemical bonding without orbitals, Comput. Theor. Chem. 1144, 50 (2018), DOI: 10.1016/j.comptc.2018.10.004
  • K. Finzel, M. Kohout A fragment-based approximation of the Pauli kinetic energy, Theor. Chem. Acc. 137, 182 (2018), DOI: 10.1007/s00214-018-2395-9
  • H. Poddig, T. Donath, P. Gebauer, K. Finzel, M. Kohout, Y. Wu, P. Schmidt, T. Doert Rare Earth Metal Polytellurides RETe1.8 (RE = Gd, Tb, Dy) - Directed Synthesis, Crystal and Electronic Structures and Bonding Features, Z. Anorg. Allg. Chem. (2018), DOI: 10.1002/zaac.201800382
  • K. Finzel, P. W. Ayers, P. Bultinck A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities, Theor. Chem. Acc. 137, 30 (2018), DOI: 10.1007/s00214-018-2209-0
  • K. Finzel, P. Bultinck The influence of the exchange-correlation functional on the non-interacting kinetic energy and its implications for orbital-free density functional approximations, Acta Phys.-Chim. Sin. 34(X), 0001 (2018), DOI: 10.3866/PKU.WHXB201710251
  • K. Finzel, P. W. Ayers The exact Fermi potential yielding the Hartree-Fock electron density from orbital-free density functional theory, Int. J. Quantum Chem. 117, e25364 (2017), DOI: 10.1002/qua.25364
  • K. Finzel, A. I. Baranov A simple model for the Slater exchange potential and its performance for solids, Int. J. Quantum Chem. 117, 40 (2017), DOI: 10.1002/qua.25312
  • K. Finzel, P. W. Ayers Functional constructions with specified functional derivatives, Theor. Chem. Acc. 135, 255 (2016), DOI: 10.1007/s00214-016-2013-7
  • K. Finzel About the compatibility between ansatzes and constraints for a local formulation of orbital-free density functional theory, Int. J. Quantum Chem. 117, e25329 (2016), DOI: 10.1002/qua.25329
  • K. Finzel, J. Davidsson, I. A. Abrikosov Energy-surfaces from the upper bound of the Pauli kinetic energy, Int. J. Quantum Chem. 116, 1337 (2016), DOI: 10.1002/qua.25181
  • K. Finzel Approximating the Pauli Potential in Bound Coulomb Systems, Int. J. Quantum Chem. 116, 1261 (2016), DOI: 10.1002/qua.25169
  • K. Finzel About the atomic shell structure in real space and the Pauli exclusion principle, Theor. Chem. Acc. 135, 148 (2016), DOI: 10.1007/s00214-016-1907-8
  • K. Finzel About the difference between density functionals defined by energy criterion and density functionals defined by density criterion: Exchange functionals, Int. J. Quantum Chem. 116, 1187 (2016), DOI: 10.1002/qua.25155
  • K. Finzel Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory, Theor. Chem. Acc. 135, 87 (2016), DOI: 10.1007/s00214-016-1850-8
  • K. Finzel Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure, J. Chem. Phys. 144, 034108 (2016), DOI: 10.1063/1.4940035
  • K. Finzel, A. Martín Pendás, E. Francisco Efficient algorithms for Hirshfeld-I charges, J. Chem. Phys. 143, 084115 (2015), DOI: 10.1063/1.4929469
  • Yu. Grin, M. Armbrüster, A. I. Baranov, K. Finzel, M. Kohout, A. Ormeci, H. Rosner, F. R. Wagner Atomic interactions in the intermetallic catalyst GaPd, Mol. Phys. 114, 1250 (2016), DOI: 10.1080/00268976.2015.1093664
  • K. Finzel A simple approximation for the Pauli potential yielding self-consistent electron densities exhibiting proper atomic shell structure, Int. J. Quantum Chem. 115, 1629 (2015), DOI: 10.1002/qua.24986
  • K. Finzel Shell-Structure based functionals for the kinetic energy, Theor. Chem. Acc. 134, 106 (2015), DOI: 10.1007/s00214-015-1711-x
  • K. Finzel ELF and its relatives - A detailed study about the robustness of the atomic shell structure in real space, Int. J. Quantum Chem. 114, 1546 (2014), DOI: 10.1002/qua.24724
  • K. Finzel How does the ambiguity of the electronic stress tensor influence its ability to serve as bonding indicator, Int. J. Quantum Chem. 114, 568 (2014), DOI: 10.1002/qua.24618
  • K. Finzel and M. Kohout How does the ambiguity of the electronic stress tensor
  • influence its ability to reveal the atomic shell structure, Theor. Chem. Acc. 132, 1392 (2013), DOI: 10.1007/s00214-013-1392-2
  • K. Finzel, Yu. Grin and M. Kohout Chemical bonding descriptors based on electron density inhomogeneity measure: a comparison with ELI-D, Theor. Chem. Acc. 131, 106 (2012), DOI: 10.1007/s00214-012-1106-1
  • K. Wagner and M. Kohout Atomic shell structures based on inhomogeneity measures of the electron density, Theor. Chem. Acc. 128, 39 (2011), DOI: 10.1007/s00214-010-0745-3
    Dieser Artikel wurde unter meinem Mädchennamen Kati Wagner veröffentlicht.

KONTAKT
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Sekretariat

Antje Völkel
Tel.: +49 (0) 351 463 34467
Fax: +49 (0) 351 463 35953
E-Mail: theory@chemie.tu-dresden.de


Sitz
Bergstraße 66c
König-Bau
Raum 107

Post
TU Dresden
Fachrichtung Chemie und Lebensmittelchemie
Professur für Theoretische Chemie
01062 Dresden


Pakete
TU Dresden
Fachrichtung Chemie und Lebensmittelchemie
Professur für Theoretische Chemie
Bergstraße 66c
01062 Dresden