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Dr. Andreas Götz: Publicações
vai a: Artigos - Apresentaçoes - Pôsters - PhD thesis
Artigos em jornais scientificos| (19) | PyADF - A scripting framework for multiscale quantum chemistry. C. R. Jacob, S. M. Beyhan, R. E. Bulo, A. S. P. Gomes, A. W. Götz, K. Kiewisch, J. Sikkema, L. Visscher, J. Comp. Chem. 32, 2328-2338 (2011). |
| (18) | Computational Study on the Anomalous Fluorescence Behavior of Isoflavones. S. M. Beyhan, A. W. Götz, L. Visscher, F. Ariese, C. Gooijer, J. Phys. Chem. A 115, 1493--1499 (2011). |
| (17) | Developing improved MD and QMMM codes for modeling enzymes essential to biomass liquid fuel production. M. J. Williamson, A. W. Götz, M. K. Garrahan, E. H. Knoll, C. L. Brooks III, R. C. Walker, M. F. Crowley, J. Phys. Conf. Ser. accepted (2010). |
| (16) | Quantum chemistry on graphics processing units. A. W. Götz, T. Wölfle, R. C. Walker in Annual Reports in Computational Chemistry, ed. R. A. Wheeler, volume 6, Elsevier (2010), chapter 2, pages 21-35. |
| (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). |
| (21) | Some QM/MM developments in AMBER. AMBER developer meeting, Rutgers University, USA, 11 Janeiro 2012. |
| (20) | Advanced QM/MM approaches for MD simulations of biomolecules with AMBER. Department of Chemistry, National University of Ireland Galway, Galway, Irlanda, 21. Julho 2011. |
| (19) | Advanced QM and MM computational methods development in AMBER. National Renewable Energy Laboratory, Golden (CO), USA, 23. Junho 2011. |
| (18) | Adaptive solvent QM/MM MD simulations with AMBER.
(pdf-file) 241st ACS National Meeting, Anaheim, CA, USA, 31. Março 2011. |
| (17) | QM/MM developments in AMBER. AMBER developer meeting, Athens, GA, USA, 3. Março 2011. |
| (16) | Calculation of nuclear spin-spin coupling constants using
subsystem density functional theory. SDSC QC/MD seminar, San Diego Supercomputer Center, La Jolla, CA, USA, 28. Maio 2010. |
| (15) | Calculation of nuclear spin-spin coupling constants using
frozen-density embedding.
(pdf-file) 239th ACS National Meeting, San Francisco, CA, USA, 24. Março 2010. |
| (14) | 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, 22. Março 2010. |
| (13) | Subsystem approaches for simulations of complex molecular systems.
(pdf-file) Departamento de química, Universidade de Minnesota, Minneapolis(MN), USA, 5. Novembro 2009. |
| (12) | Subsystem approaches for simulations of complex molecular systems.
Van 't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Paises Baixos, 28. Outubro 2009. |
| (11) | Solvent Shifts of NMR Spin-Spin Coupling Constants from Frozen-Density-Embedding.
(pdf-file) ACMM (Amsterdam Center for Multiscale Modeling) Symposium, Amsterdam, Paises Baixos, 8. Janeiro 2009. |
| (10) | Quantenchemische Modellierung von Grund- und angeregten Zuständen komplexer molekularer Systeme. Heinrich-Heine universidade Düsseldorf, Alemanha, 28. Agosto 2008. |
| (9) | Subsystem Density Functional Theory.
(pdf-file) Seminario da quíica teórica / Centro para química computacional, Universidade de Erlangen, Alemanha, 25. Abril 2008. |
| (8) | Analytical Gradients in a Subsystem Formulation of Density Functional Theory.
(pdf-file) Zernike Institute for Advanced Materials, Rijksuniversiteit Groningen, Países Baixos, 19. Outubro 2007. |
| (7) | The Limited Expansion of Diatomic Overlap Density Functional Theory (LEDO-DFT).
(pdf-file) École Nationale Supérieure de Chimie Paris, França, 13. Fevreiro 2006. |
| (6) | Abstract Group Theory.
(pdf-file) Seminario em química teórica, Universidade de Erlangen, Alemanha, 22. Abril 2005. |
| (5) | Development and implementation of algorithms for LEDO-DFT.
(pdf-file) Seminario em química teórica, Universidade de Erlangen, Alemanha, 14. Fevreiro 2005. |
| (4) | Crystal Lattices.
(pdf-file) Seminario em química teórica, Universidade de Erlangen, Alemanha, 26. Novembro 2004. |
| (3) | Recent advances in the implementation of LEDO-DFT.
(pdf-file) Seminario em química teórica, Universidade de Erlangen, Alemanha, 11. Novembro 2003. |
| (2) | Auf der LEDO-Näherung basierender DFT-Formalismus: Turbomole-Implementierung Seminario em química teórica, Universidade de Erlangen, Alemanha, 8. Janeiro 2002. |
| (1) | LEDO-DFT: A new approach for DFT-calculations on large systems. Minisymposium des Graduiertenkollegs "Homogener und heterogener Elektronentransfer", Veilbronn, Alemanha, 9. Novembro 2001. |
| (21) | A. W. Götz, R. E. Bulo, R. C. Walker. Adaptive Solvent QM/MM MD with AMBER. (pdf-file) Gordon Research Conference on Computational Chemistry, Les Diablerets, Suiça, 29. Agosto - 3 Setembro 2010. |
| (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, Países Baixos, 26.-27. Janeiro 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, Países Baixos, 26.-27. Janeiro 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 Universidade Amsterdam, Países Baixos, 27. Novembro 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 Universität Amsterdam, Países Baixos, 27. Novembro 2008. |
| (16) | A. W. Götz, C. R. Jacob, L. Visscher. Analytical Gradients in a Subsystem Formulation of DFT (pdf-file) NWO Symposium, Lunteren, Países Baixos, 28.-29. Janeiro 2008. |
| (15) | A. W. Götz, C. R. Jacob, L. Visscher. Analytical Gradients in a Subsystem Formulation of DFT (pdf-file) HRSMC Symposium, Universidade di Amsterdão, Países Baixos, 22. Novembro 2007. |
| (14) | S. M. Beyhan, A. W. Götz, L. Visscher. Theoretical Investigation of the Anomalous Stokes' Shifts in Isoflavones (pdf-file) HRSMC Symposium, Universidade di Amsterdão, Países Baixos, 22. Novembro 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, Alemanha, 16.-20. Setembro 2007. |
| (12) | A. W. Götz, C. R. Jacob, L. Visscher. Analytical Gradients in a Subsystem Formulation of DFT (pdf-file) DFT 2007, Amsterdão, Países Baixos, 26.-30. Agosto 2007. |
| (11) | S. M. Beyhan, A. W. Götz, L. Visscher. Theoretical Investigation of the Anomalous Stokes' Shifts in Naturally Fluorescent Isoflavones DFT 2007, Amsterdão, Países Baixos, 26.-30. Agosto 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, Alemanha, 26.-28. Junho 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, Alemanha, 18.-19. Maio 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, Suécia, 17.-30. Agosto 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, Alemanha, 20.-26. Julho 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, Finlândia, 9.-12. Dezembro 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, Alemanha, 25.-29. Agosto 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, Inglaterra, 18.-23. Agosto 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, Alemanha, 17.-21. Setembro 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, Alemanha, 22.-27. Agosto 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, 25.-26. Maio 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). (pdf) |
última modificação: 2012/01/19
