Bibliographie der Universität Regensburg

Universität Regensburg (22)
- Chemie und Pharmazie (22)
  - Institut für Physikalische und Theoretische Chemie (22)
    - Arbeitskreis Theoretische Chemie (Theoretical Chemistry) (22)
      - Prof. Dr. Martin Schütz (22)

Gruppieren nach: Datum | Autoren | Dokumentenart | Keine Gruppierung

Gehe zu: 2020 | 2017 | 2016 | 2015 | 2013 | 2012 | 2011 | 2010 | 2009

Anzahl der Einträge in dieser Kategorie: 22.

2020

David, David (2020) Development of local Coupled Cluster response methods for high-spin open-shell molecules. Dissertation, Universität Regensburg.

2017

Wälz, Gero (2017) Development of local coupled cluster response methods for vertical Ionization Potentials. Dissertation, Universität Regensburg.

2016

Masur, Oliver, Schütz, Martin, Maschio, Lorenzo

und Usvyat, Denis

(2016) Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree–Fock Solution. Journal of Chemical Theory and Computation 12 (10), S. 5145-5156. Volltext nicht vorhanden.

Sansone, Giuseppe

, Maschio, Lorenzo

, Usvyat, Denis

, Schütz, Martin und Karttunen, Antti

(2016) Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach. The Journal of Physical Chemistry Letters 7 (1), S. 131-136. Volltext nicht vorhanden.

2015

Merz, Thomas (2015) Quantum chemical studies on selected topics of photocatalytic reactions using TD-CC2 linear response and the QM/MM scheme. Dissertation, Universität Regensburg.

Ledermüller, Katrin (2015) Development of local Coupled Cluster response methods for properties and analytic gradients of excited states in extended molecular systems. Dissertation, Universität Regensburg.

Loibl, Stefan (2015) Development of local correlation methods for the calculation of molecular magnetic properties. Dissertation, Universität Regensburg.

2013

Merz, Thomas, Wenninger, M., Weinberger, Michael, Riedle, E., Wagenknecht, Hans-Achim und Schütz, Martin (2013) Conformational control of benzophenone-sensitized charge transfer in dinucleotides. Physical Chemistry Chemical Physics 15, S. 18607-18619.

Masur, Oliver, Usvyat, Denis und Schütz, Martin (2013) Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. Journal of Chemical Physics 139, S. 164116.

Ledermüller, Katrin, Kats, Daniel und Schütz, Martin (2013) Local CC2 response method based on the Laplace transform: Orbital-relaxed first-orderproperties for excited states. Journal of Chemical Physics 139, 084111.

Schütz, Martin, Yang, Jun, Chan, Garnet Kin-Lic, Manby, Frederick R. und Werner, Hans-Joachim (2013) The orbital-specific virtual local triples correction: OSV-L(T). The Journal of Chemical Physics 138, 054109.

2012

Lorenz, Marco (2012) Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems. Dissertation, Universität Regensburg.

Loibl, Stefan und Schütz, Martin (2012) NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals. Journal of Chemical Physics 137, 084107.

Yang, Jun, Chan, Garnet Kin-Lic, Manby, Frederick R., Schütz, Martin und Werner, Hans-Joachim (2012) The orbital-specific-virtual local coupled cluster singles and doubles method. Journal of Chemical Physics 136, S. 144105.

Lorenz, Marco, Maschio, Lorenzo, Usvyat, Denis und Schütz, Martin (2012) Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids. Journal of Chemical Physics 137, S. 204119.

2011

Werner, Hans-Joachim und Schütz, Martin (2011) An efficient local coupled cluster method for accurate thermochemistry of large systems. Journal of Chemical Physics 135 (14), S. 144116.

Usvyat, Denis, Civalleri, Bartolomeo, Maschio, Lorenzo, Dovesi, Roberto, Pisani, Cesari und Schütz, Martin (2011) Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH. The Journal of Chemical Physics 134, S. 214105.

Lorenz, Marco, Usvyat, Denis und Schütz, Martin (2011) Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers. The Journal of Chemical Physics 134 (9), 094101.

Martinez-Casado, R., Mallia, G., Usvyat, Denis, Maschio, L., Casassa, S., Schütz, Martin und Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He-MgO(100) interaction potential. The Journal of Chemical Physics 134 (1), 014706.

2010

Schemmel, Dominik (2010) Ab initio investigations on H bonded molecular clusters. Dissertation, Universität Regensburg.

Kats, Danylo (2010) Excitation energies and properties of large molecules from ab-initio calculations. Dissertation, Universität Regensburg.

2009

Sadeghian, Keyarash (2009) Quantum chemical investigations on sensory photoreceptors in natural and artificial systems. Dissertation, Universität Regensburg.

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