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Dr. Andreas Götz: List of publications
(also available as pdf list)
jump to: Articles - Book contributions - Talks - Posters - PhD thesis - Diploma thesis
Articles in scientific journals| (15) | Density-functional theory with orbital-dependent functionals. A. Görling, A. Ipatov, A. W. Götz, A. Heßelmann, Z. Phys. Chem. 224, 325-342 (2010). |
| (14) | The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): a challenge for
subsystem density functional theory. S. M. Beyhan, A. W. Götz, C. R. Jacob, L. Visscher, J. Chem. Phys. 132, 044114 (2010). |
| (13) | Performance of kinetic energy functionals for interaction energies
in a subsystem formulation of density functional theory. A. W. Götz, S. M. Beyhan, L. Visscher, J. Chem. Theory Comput. 5, 3161-3174 (2009). |
| (12) | Virial theorem in the Kohn-Sham DFT formalism: accurate calculation of
the atomic QTAIM energies. J. I. Rodríguez, P. W. Ayers, A. W. Götz, F. L. Castillo-Alvarado, J. Chem. Phys. 131, 021101 (2009). |
| (11) | Are III-IV XH4YH4 materials suitable for hydrogen
storage? - An ab initio study. F. Zuliani, A. W. Götz, C. F. Guerra, E. J. Baerends, Phys. Rev. B 79, 165106 (2009). |
| (10) | A high performance grid-based algorithm for computing QTAIM properties. J. I. Rodríguez, R. F. W. Bader, P. W. Ayers, C. Michel, A. W. Götz, C. Bo, Chem. Phys. Lett. 472, 149-152 (2009). |
| (9) | Numerically stable optimized effective potential method with
balanced Gaussian basis sets. A. Heßelmann, A. W. Götz, F. Della Salla, A. Görling, J. Chem. Phys. 127, 054102 (2007). |
| (8) | An indirect approach to the determination of the nuclear quadrupole
moment by four-component relativistic DFT in molecular calculations. L. Belpassi, F. Tarantelli, A. Sgamellotti, A. W. Götz, L. Visscher, Chem. Phys. Lett. 442, 233-237 (2007). |
| (7) | Alternative Synthesis, Density Functional Calculations and
Proton Reactivity Study of a Trinuclear [NiFe] Hydrogenase Model
Compound. F. Lauderbach, R. Prakash, A. W. Götz, M. Munoz, F. W. Heinemann, U. Nickel, B. A. Hess, D. Sellmann, Eur. J. Inorg. Chem. 21, 3385-3393 (2007). |
| (6) | Hydrazine Nitrosation of a Metal Bound Nitric Oxide: Structural
Evidence for the Formation of an Ammine Complex. R. Prakash, A. W. Götz, F. W. Heinemann, A. Görling, D. Sellmann, Inorg. Chem. 45, 4661-4667 (2006). |
| (5) | Diastereoselective Synthesis of Arene Ruthenium(II) Complexes
Containing Chiral Phosphetane-Based Tethers. P. Pinto, A. W. Götz, G. Marconi, B. A. Hess, A. Marinetti, F. W. Heinemann, U. Zenneck, Organometallics 25, 2607-2616 (2006). |
| (4) | Optimization of auxiliary basis sets for the LEDO expansion and
a projection technique for LEDO-DFT. A. W. Götz, C. Kollmar, B. A. Hess, J. Comput. Chem. 26, 1242-1253 (2005). |
| (3) | Analytical gradients for LEDO-DFT. A. W. Götz, C. Kollmar, B. A. Hess, Molec. Phys. 103, 175-182 (2005). |
| (2) | A quantum chemical study on racemisation pathways in substituted
chrysene derivatives. C. Kind, A. W. Götz, B. A. Hess, Chem. Eur. J. 9, 1610-1619 (2003). |
| (1) | Phthalic acid, a versatile building block in organic-organometallic
crystal engineering. D. Braga, A. Angeloni, L. Maini, A. W. Götz, F. Grepioni, New J. Chem. 23, 17-24 (1999). |
| (1) | Quantum chemistry on graphics processing units. A. W. Götz, T. Wölfle, R. C. Walker Annual Reports in Computational Chemistry 6, Elsevier (2010) (in press). |
| (7) | Subsystem approaches for simulations of complex molecular systems.
(pdf-file) Department of Chemistry, University of Minnesota, Minneapolis (MN), USA, November 5, 2009. |
| (6) | Subsystem approaches for simulations of complex molecular systems.
Van 't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, The Netherlands, October 28, 2009. |
| (5) | Solvent Shifts of NMR Spin-Spin Coupling Constants from Frozen-Density-Embedding.
(pdf-file) ACMM (Amsterdam Center for Multiscale Modeling) Symposium, January 8, 2009. |
| (4) | Quantum chemical modeling of ground and excited states of complex molecular systems. Heinrich-Heine University Düsseldorf, Germany, August 28, 2008. |
| (3) | Subsystem Density Functional Theory.
(pdf-file) Theoretical Chemistry / Computational Chemistry Center Seminar, University of Erlangen, Germany, April 25, 2008. |
| (2) | Analytical Gradients in a Subsystem Formulation of Density Functional Theory.
(pdf-file) Zernike Institute for Advanced Materials, Rijksuniversiteit Groningen, The Netherlands, October 19, 2007. |
| (1) | The Limited Expansion of Diatomic Overlap Density Functional Theory (LEDO-DFT).
(pdf-file) École Nationale Supérieure de Chimie Paris, France, February 13, 2006. |
| (9) | Calculation of nuclear spin-spin coupling constants using
subsystem density functional theory. SDSC QC/MD seminar, San Diego Supercomputer Center, La Jolla, CA, USA, May 28, 2010. |
| (8) | Calculation of nuclear spin-spin coupling constants using
frozen-density embedding.
(pdf-file) 239th ACS National Meeting, San Francisco, CA, USA, March 24, 2010. |
| (7) | Novel approaches to QM/MM MD simulations of biomolecules:
Recent developments within the AMBER MD package.
(pdf-file) 239th ACS National Meeting, San Francisco, CA, USA, March 22, 2010. |
| (6) | Abstract Group Theory.
(pdf-file) Theoretical Chemistry Seminar, University of Erlangen, Germany, April 22, 2005. |
| (5) | Development and Implementation of Algorithms for LEDO-DFT.
(pdf-file) Theoretical Chemistry Seminar, University of Erlangen, Germany, February 14, 2005. |
| (4) | Crystal Lattices.
(pdf-file) Theoretical Chemistry Seminar, University of Erlangen, Germany, November 26, 2004. |
| (3) | Recent advances in the implementation of LEDO-DFT.
(pdf-file) Theoretical Chemistry Seminar, University of Erlangen, Germany, November 11, 2003. |
| (2) | Auf der LEDO-Näherung basierender DFT-Formalismus: Turbomole-Implementierung Theoretical Chemistry Seminar, University of Erlangen, Germany, January 8, 2002. |
| (1) | LEDO-DFT: A new approach for DFT-calculations on large systems. Minisymposium of the graduate college "Homogener und heterogener Elektronentransfer", Veilbronn, Germany, November 9, 2001. |
| (20) | A. W. Götz, P. Torres Celis, L. Visscher. Solvent Shifts on NMR Spin-Spin Coupling Constants from Frozen-Density-Embedding. (pdf-file) NWO Symposium, Lunteren, The Netherlands, January 26-27, 2009. |
| (19) | S. M. Beyhan, A. W. Götz, C. R. Jacob, L. Visscher. Assessment of approximate kinetic-energy functionals in the subsystem formulation of DFT applied to Ng-AuF (Ng: Ar, Kr, Xe). NWO Symposium, Lunteren, The Netherlands, January 26-27, 2009. |
| (18) | A. W. Götz, P. Torres Celis, L. Visscher. Solvent Shifts on NMR Spin-Spin Coupling Constants from Frozen-Density-Embedding. (pdf-file) HRSMC Symposium, VU University Amsterdam, The Netherlands, November 27, 2008. |
| (17) | S. M. Beyhan, A. W. Götz, C. R. Jacob, L. Visscher. Assessment of approximate kinetic-energy functionals in the subsystem formulation of DFT applied to Ng-AuF (Ng: Ar, Kr, Xe). HRSMC Symposium, VU University Amsterdam, The Netherlands, November 27, 2008. |
| (16) | A. W. Götz, C. R. Jacob, L. Visscher. Analytical Gradients in a Subsystem Formulation of DFT (pdf-file) NWO Symposium, Lunteren, The Netherlands, January 28-29, 2008. |
| (15) | A. W. Götz, C. R. Jacob, L. Visscher. Analytical Gradients in a Subsystem Formulation of DFT (pdf-file) HRSMC Symposium, University of Amsterdam, The Netherlands, November 22, 2007. |
| (14) | S. M. Beyhan, A. W. Götz, L. Visscher. Theoretical Investigation of the Anomalous Stokes' Shifts in Isoflavones (pdf-file) HRSMC Symposium, University of Amsterdam, The Netherlands, November 22, 2007. |
| (13) | A. W. Götz, C. R. Jacob, L. Visscher. Analytical Gradients in a Subsystem Formulation of DFT (pdf-file) 43. Symposium für Theoretische Chemie, Sarbrücken, Germany, September 16-20, 2007. |
| (12) | A. W. Götz, C. R. Jacob, L. Visscher. Analytical Gradients in a Subsystem Formulation of DFT (pdf-file) DFT 2007, Amsterdam, The Netherlands, August 26-30, 2007. |
| (11) | S. M. Beyhan, A. W. Götz, L. Visscher. Theoretical Investigation of the Anomalous Stokes' Shifts in Naturally Fluorescent Isoflavones DFT 2007, Amsterdam, The Netherlands, August 26-30, 2007. |
| (10) | A. W. Götz, A. Görling. An Exact-Exchange Time-Dependent Density-Functional Method for Molecules (pdf-file) DFG Priority Program 1145 Symposium, Bad Herrenalb, Germany, June 26-28, 2006. |
| (9) | A. W. Götz, B. A. Hess. On the Electronic Structure of a Novel Trinuclear [NiFe] Hydrogenase Model Complex. (png-file, pdf-file) 18th Darmstadt Molecular Modelling Workshop, Erlangen, Germany, May 18-19, 2004. |
| (8) | A. W. Götz, C. Kollmar, B. A. Hess. LEDO-DFT: TURBOMOLE implementation. (png-file, pdf-file) ESQC-03 (European Summerschool in Quantum Chemistry), Tjörnarp, Sweden, August 17-30, 2003. |
| (7) | A. W. Götz, C. Kollmar, B. A. Hess. LEDO-DFT: TURBOMOLE implementation. (png-file, pdf-file) XIth ICQC (International Congress of Quantum Chemistry), Bonn, Germany, July 20-26, 2003. |
| (6) | A. W. Götz, C. Kind, B. A. Hess. A quantum chemical study on racemisation pathways in substituted chrysene derivatives. (png-file) Winter School "Large Molecules: Linear Scaling and Related Electronic Structure Calculation Methods", Helsinki, Finland, December 9-12, 2002. |
| (5) | A. W. Götz, C. Kind, B. A. Hess. A quantum chemical study on racemisation pathways in substituted chrysene derivatives. (png-file) 38. Symposium für Theoretische Chemie, Bremen, Germany, August 25-29, 2002. |
| (4) | A. W. Götz, C. Kind, B. A. Hess. A quantum chemical study on racemisation pathways in substituted chrysene derivatives. (png-file) Summer School "Molecular Physics & Quantum Chemistry", Oxford, England, August 18-23, 2002. |
| (3) | R. H. Puchta, A. W. Götz, V. Seitz, N. J. R. van Eikema Hommes, T. Clark, P. von Ragué Schleyer. Proton Sponges: How Important is the Framework? - A DFT-Study. Model(l)ing 2001, Erlangen, Germany, September 17-21, 2001. |
| (2) | R. H. Puchta, A. W. Götz, A. Fokin, N. J. R. van Eikema Hommes, P. von Ragué Schleyer. Azacages as Proton Traps - a DFT-Study. 7th European Symposium on Organic Reactivity, Ulm, Germany, August 22-27, 1999. |
| (1) | A. W. Götz, R. H. Puchta, N. J. R. van Eikema Hommes. DFT studies on Proton and Hydride Sponges. Darmstädter Molecular-Modelling-Workshop, Darmstadt, Germany, May 25-26, 1999. |
| A. W. Götz. The Limited Expansion of Diatomic Overlap Density Functional Theory (LEDO-DFT): Development and Implementation of Algorithms, Optimization of Auxiliary Orbitals and Benchmark Calculations (2005). (a pdf version can be downloaded from the opus server of the University of Erlangen) |
| A. W. Götz. Implementierung eines vereinfachten Dichtefunktionalverfahrens (2001). (pdf-file) |
last modification: 2010/05/29
