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Dr. Andreas Götz: Publikationsliste

(auch als pdf Liste erhältlich)

(siehe auch meine Google Scholar Seite)

gehe zu: Artikel - Bücher - Buchbeiträge - Andere - Vorträge - Poster - Dissertation - Diplomarbeit

Artikel in wissenschaftlichen Zeitschriften
(44) Combined quantim-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore in aqueous solution.
T. Pirojsirikul, A. W. Götz, J. Weare, R. C. Walker, K. Kowalski, M. Valiev
J. Comput. Chem. (accepted).
(43) Analytical gradients for subsystem-DFT within the Slater-function-based Amsterdam Density Functional program.
D. Schlüns, M. Franchini, A. W. Götz, J. Neugebauer, C. R. Jacob, L. Visscher
J. Comput. Chem. 38, 238-249 (2017). DOI: 10.1002/jcc.24670
(42) Relativistic (SR-ZORA) quantum theory of atoms in molecules (QTAIM) properties.
J. S. M. Anderson, J. I. Rodríguez, P. W. Ayers, A. W. Götz,
J. Comput. Chem. 38, 81-86 (2017). DOI: 10.1002/jcc.24520
(41) On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice.
S. K. Reddy, S. C. Straight, P. Bajaj, C. H. Pham, M. Riera, D. R. Moberg, M. A. Morales, C. Knight, A. W. Götz, F. Paesani
J. Chem. Phys. 145, 194504 (2016). DOI: 10.1063/1.4967719
(40) i-TTM Model for ab initio-based ion-water interaction potentials. II. Alkali metal ion-water potential energy functions.
M. Riera, A. W. Götz, F. Paesani,
Phys. Chem. Chem. Phys. 18, 30334-30343 (2016). DOI: 10.1039/C6CP02553F
(39) Data for molecular dynamics simulations of B-type Cytochrome c oxidase with the Amber force field.
L. Yang, A. A. Skjevik, W.-G. Han Du, L. Noodleman, R. C. Walker, A. W. Götz,
Data in Brief 8, 1209-1214 (2016). DOI: 10.1016/j.dib.2016.07.043
(38) Water exit pathways and proton pumping mechanism in B-type Cytochrome c oxidase from molecular dynamics simulations.
L. Yang, A. A. Skjevik, W.-G. Han Du, L. Noodleman, R. C. Walker, A. W. Götz,
BBA, Bioenergetics 1857, 1594-1606 (2016). DOI: 10.1016/j.bbabio.2016.06.005
(37) Toward chemical accuracy in the description of ion-water interactions through many-body representations. I. Halide-water dimer potential energy surfaces.
P. Bajaj, A. W. Götz, F. Paesani,
J. Chem. Theory Comput. 12, 2698-2705 (2016). DOI: 10.1021/acs.jctc.6b00302
(36) A broken-symmetry density functional study of structure, energies, and protonation states along the catalytic O-O bond cleavage pathway in ba3 cytochrome c oxidase from thermus thermophilus.
W. Han Du, A. W. Götz, L. Yang, R. C. Walker, L. Noodleman,
Phys. Chem. Chem. Phys. 18, 21162-21171 (2016). DOI: 10.1039/C6CP00349D
(35) A QTAIM topological analysis of the P3HT-PCBM dimer.
J. I. Rodríguez, C. F. Matta, E. A. Uribe, B. Molina-Brito, F. L. Castillo-Alvarado, A. W. Götz,
Chem. Phys. Lett. 644, 157-162 (2016). DOI: 10.1016/j.cplett.2015.11.052
(34) On the representation of many-body interactions in water.
G. R. Medders, A. W. Götz, M. A. Morales, P. Bajaj, F. Paesani,
J. Chem. Phys. 143, 104102 (2015). DOI: 10.1063/1.4930194
(33) Cisplatin inhibits MEK1/2.
T. Yamamoto, I. Tsigelny, A. W. Götz, S. B. Howell,
Oncotarget 6, 23510-23522 (2015). DOI: 10.18632/oncotarget.4355
(32) Electronic structure of Ni2E2 complexes (E = S, Se, Te) and a global analysis of M2E2 compounds: a case for quantized E2n- oxidation levels with n = 2, 3, or 4.
S. A. Yao, V. Martin-Diaconescu, I. Infante, K. M. Lancaster, A. W. Götz, S. DeBeer, J. F. Berry,
J. Am. Chem. Soc. 137, 4993-5011 (2015). DOI: 10.1021/ja511607j
(31) The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
L. Mones, A. Jones, A. W. Götz, T. Laino, R. Walker, B. Leimkuhler, G. Csányi, N. Bernstein,
J. Comput. Chem. 36, 633-648 (2015). DOI: 10.1002/jcc.23839
(30) Structural and electronic properties of the P3HT-PCBM dimer: A theoretical study
I. Gutiérrez-González, B. Molina-Brito, A. W. Götz, F. L. Castillo-Alvarado, J. I. Rodríguez,
Chem. Phys. Lett. 612, 234-239 (2014). DOI: 10.1016/j.cplett.2014.08.030
(29) Linking chemical electron-proton transfer to proton pumping in cytochrome c oxidase: Broken symmetry DFT exploration of intermediates along the catalytic reaction pathway of the iron-copper dinuclear complex.
L. Noodleman, W. Han Du, J. Fee, A. W. Götz, R. C. Walker,
Inorg. Chem. 53, 6458-6472 (2014). DOI: 10.1021/ic500363h
(28) Dipeptide aggregation in in aqueous solution from fixed point-charge force fields.
A. W. Götz, D. Bucher, S. Lindert, J. A. McCammon,
J. Chem. Theory Comput. 10, 1631-1637 (2014). DOI: 10.1021/ct401049q
(27) Calculation of nuclear spin-spin coupling constants using frozen density embedding.
A. W. Götz, J. Autschbach, L. Visscher,
J. Chem. Phys. 140, 104107 (2014). DOI: 10.1063/1.4864053
(26) The mechanism of cellulose hydrolysis by a two-step, retaining cellobiohydrolase elucidated by structural and transition path sampling studies.
B. C. Knott, M. Haddad Momeni, M. F. Crowley, L. F. Mackenzie, A. W. Götz, M. Sandgren, S. G. Withers, J. Stahlberg, G. T. Beckham,
J. Am. Chem. Soc. 136, 321-329 (2014). DOI: 10.1021/ja410291u
(25) An extensible interface for QM/MM molecular dynamics simulations with AMBER
A. W. Götz, M. A. Clark, R. C. Walker,
J. Comput. Chem. 35, 95-108 (2013). DOI: 10.1002/jcc.23444
(24) Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald
R. Salomon-Ferrer, A. W. Götz, D. Poole, S. Le Grand, R. C. Walker,
J. Chem. Theory Comput. 9, 3878-3888 (2013). DOI: 10.1021/ct400314y
(23) Bond Energy Decomposition Analysis for Subsystem Density Functional Theory.
S. M. Beyhan, A. W. Götz, L. Visscher,
J. Chem. Phys. 138, 094113 (2013). DOI: 10.1063/1.4793629
(22) SPFP: Speed without compromise - a mixed precision model for GPU accelerated molecular dynamics simulations.
S. Le Grand, A. W. Götz, R. C. Walker,
Comput. Phys. Commun. 184, 374-380 (2013). DOI: 10.1016/j.cpc.2012.09.022
(21) Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein.
C. M. Isborn , A. W. Götz , M. A. Clark , R.C. Walker, T. J. Martínez,
J. Chem. Theory Comput. 8, 5092-5106 (2012). DOI: 10.1021/ct3006826
(20) Application of adaptive QM/MM methods to molecular dynamics simulations of aqueous systems.
K. Park, A. W. Götz, R. C. Walker, F. Paesani,
J. Chem. Theory Comput. 8 2868-2877 (2012). DOI: 10.1021/ct300331f
(19) X-Ray Absorption Spectroscopic, Crystallographic, Theoretical (DFT) and Chemical Evidence for a Chalcogen-Chalcogen Two Center/Three Electron Half Bond In an Unprecedented "Subselenide" Se23- Ligand.
S. A. Yao, K. M. Lancaster, A. W. Götz, S. DeBeer, J. F. Berry,
Chem. Eur. J. 18 9179-9183 (2012). DOI: 10.1002/chem.201201291
(18) Routine microsecond molecular dynamics simulations with AMBER on GPUs. 1. Generalized Born.
A. W. Götz, M. J. Williamson, D. Xu, D. Poole, S. Le Grand, R. C. Walker,
J. Chem. Theory Comput. 8, 1542-1555 (2012). DOI: 10.1021/ct200909j
(17) 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). DOI: 10.1002/jcc.21810
(16) 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). DOI: 10.1021/jp109059e
(15) Density-functional theory with orbital-dependent functionals.
A. Görling, A. Ipatov, A. W. Götz, A. Heßelmann,
Z. Phys. Chem. 224, 325-342 (2010). DOI: 10.1524/zpch.2010.6108
(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). DOI: 10.1063/1.3297886
(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). DOI: 10.1021/ct9001784
(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). DOI: 10.1063/1.3160670
(11) Suitability of III-V [XH4][YH4] materials for hydrogen storage: A density functional study.
F. Zuliani, A. W. Götz, C. F. Guerra, E. J. Baerends,
Phys. Rev. B 79, 165106 (2009). DOI: 10.1103/PhysRevB.79.165106
(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). DOI: 10.1016/j.cplett.2009.02.081
(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). DOI: 10.1063/1.2751159
(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). DOI: 10.1016/j.cplett.2007.05.108
(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). DOI: 10.1002/ejic.200601077
(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). 10.1021/ic060096j
(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). DOI: 10.1021/om050461z
(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). DOI: 10.1002/jcc.20260
(3) Analytical gradients for LEDO-DFT.
A. W. Götz, C. Kollmar, B. A. Hess,
Molec. Phys. 103, 175-182 (2005). 10.1080/00268970512331316229
(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). DOI: 10.1002/chem.200390185
(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). DOI: 10.1039/a806501b

Bücher (back to top)
(1) Electronic Structure Calculations on Graphics Processing Units - From Quantum Chemistry to Condensed Matter Physics.
R. C. Walker, A. W. Götz (Hrsg.)
Wiley (2016), ISBN 978-1-118-66178-9

Buchbeiträge (zurück nach oben)
(4) Overview of Electronic Structure Methods.
A. W. Götz
in Electronic Structure Calculations on Graphics Processing Units, Hrsg. R. C. Walker, A. W. Götz, Wiley (2016), 3. Kapitel, Seite 39-65.
(3) GPUs: Hardware to Software.
P. Needham, A. W. Götz, R. C. Walker
in Electronic Structure Calculations on Graphics Processing Units, Hrsg. R. C. Walker, A. W. Götz, Wiley (2016), 2. Kapitel, Seite 23-37.
(2) Why graphics processing units?
P. Needham, A. W. Götz, R. C. Walker
in Electronic Structure Calculations on Graphics Processing Units, Hrsg. R. C. Walker, A. W. Götz, Wiley (2016), 1. Kapitel, Seite 1-21.
(1) Quantum chemistry on graphics processing units.
A. W. Götz, T. Wölfle, R. C. Walker
in Annual Reports in Computational Chemistry, Hrsg. R. A. Wheeler, Band 6, Elsevier (2010), 2. Kapitel, Seite 21-35.

Andere (back to top)
(1) Developing improved MD and QMMM codes for modeling enzymes essential to biomass liquid fuel production.
M. J. Williamson, A. W. Götz, 1 M. K. Garrahan, E. H. Knoll, C.L. Brooks III, R. C. Walker, and M. F. Crowley
in Proceedings of the 2010 Scientific Discovery through Advanced Computing (SciDAC) Conference, Chattanooga, Tennessee, July 11-15, 2010, Oak Ridge National Laboratory, Seite 306-311.

Vorträge (zurück nach oben)
(40) Insights into structure and mechanism of cytochrome c oxidase from computer simulations.
9th International Conference on Porphyrins and Phthalocyanins (ICPP-9), Nanjing, China,
4. Juli 2016.
(39) Advancing molecular simulation - From GPU acceleration in classical MD to adaptive QM/MM approaches.
Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, México (D.F.), México,
27. November 2015.
(38) Scientific computing at SDSC - From hardware through software to scientific discovery.
Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, México (D.F.), México,
25. November 2015.
(37) Quantum chemistry and molecular dynamics of electron/proton transfer in B-type cytochrome c oxidase.
CanBIC-5: 5th Georgian Bay International Conference on Bioinorganic Chemistry, Parry Sound (ON), Canada,
20. Mai 2015.
(36) QM/MM developments in AMBER.
AMBER developer meeting, University of Florida, Gainesville, FL, USA,
14. Februar 2015.
(35) Advancing molecular simulation - From GPU acceleration in classical MD to adaptive QM/MM approaches.
National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge (TN), USA,
30. Juli 2014.
(34) QM/MM developments in AMBER.
AMBER developer meeting, Stony Brook University, Stony Brook, NY, USA,
16. Januar 2014.
(33) Taking molecular simulation to 11 - tales of classical and QM/MM MD.
Workshop "High-Performance Tensor Software for Scientific Computing", Laguna Beach (CA), USA,
9. Dezember 2013.
(32) Carbon footprint of molecular dynamics simulations.
SDSC CUDA on Campus GPU Symposium, UCSD, La Jolla (CA), USA,
5. November 2013.
(31) From QM/MM to adaptive solvent QM/MM molecular dynamics.
DFT-based multilayer methods for nanoscale systems workshop, Lorentz Center, Leiden, Niederlande,
22. August 2013.
(30) Quantum chemical studies of electron coupled proton transfer in B-type cytochrome c oxidases.
AAAS Pacific Division 94th Annual Meeting, Las Vegas (NV), USA,
17. June 2013.
(29) Quantum chemical studies of electron coupled proton transfer in B-type cytochrome c oxidases.
CanBIC-4: 4th Georgian Bay International Conference on Bioinorganic Chemistry, Parry Sound (ON), Canada,
22. Mai 2013.
(28) Merits of adaptive multiscale QM/MM approaches.
245th ACS National Meeting, New Orleans, LA, USA,
7. April 2013.
(27) QM/MM developments in AMBER.
AMBER developer meeting, University of Utah, Salt Lake City, UT, USA,
11. März 2013.
(26) Recent QM/MM developments in the AMBER MD software: From new Hamiltonians to adaptive solvent methods.
Theoretische Chemie / Computer Chemie Centrum Seminar, Universität Erlangen, Deutschland,
02. Juli 2012.
(25) Ab initio QM/MM molecular dynamics with AMBER and TeraChem:
Exploring environmental effects on the absorption spectrum of photoactive yellow protein.

AAAS Pacific Division 93rd annual meeting, Boise, ID, USA,
27. Juni 2012.
(24) Insights into reactions in aqueous solution from adaptive QM/MM simulations with AMBER.
243rd ACS National Meeting, San Diego, CA, USA,
28. März 2012.
(23) New QM/MM capabilities of the AMBER MD package: From new Hamiltonians to adaptive solvent methods.
Ecole Normale Supérieure de Lyon, Frankreich,
16. Februar 2012.
(22) New QM/MM capabilities of the AMBER MD package: From new Hamiltonians to adaptive solvent methods.
Cambridge Cheminformatics Meeting, European Bioinformatics Institute, Hinxton England,
08. Februar 2012.
(21) Some QM/MM developments in AMBER.
AMBER developer meeting, Rutgers University, USA,
11. Januar, 2012.
(20) Advanced QM/MM approaches for MD simulations of biomolecules with AMBER.
Department of Chemistry, National University of Ireland Galway, Galway, Irland,
21. July 2011.
(19) Advanced QM and MM computational methods development in AMBER.
National Renewable Energy Laboratory, Golden (CO), USA,
23. Juni 2011.
(18) Adaptive solvent QM/MM MD simulations with AMBER. (pdf-file)
241st ACS National Meeting, Anaheim, CA, USA,
31. März 2011.
(17) QM/MM developments in AMBER.
AMBER developer meeting, Athens, GA, USA,
3. März 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. Mai 2010.
(15) Calculation of nuclear spin-spin coupling constants using frozen-density embedding. (pdf-file)
239th ACS National Meeting, San Francisco, CA, USA,
24. März 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. März 2010.
(13) Subsystem approaches for simulations of complex molecular systems. (pdf-file)
Department of Chemistry, University of Minnesota, Minneapolis (MN), USA,
5. November 2009.
(12) Subsystem approaches for simulations of complex molecular systems.
Van 't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Niederlande,
28. Oktober 2009.
(11) Solvent Shifts of NMR Spin-Spin Coupling Constants from Frozen-Density-Embedding. (pdf-file)
ACMM (Amsterdam Center for Multiscale Modeling) Symposium,
8. Januar 2009.
(10) Quantenchemische Modellierung von Grund- und angeregten Zuständen komplexer molekularer Systeme.
Heinrich-Heine Universität Düsseldorf,
28. August 2008.
(9) Subsystem Density Functional Theory. (pdf-file)
Theoretische Chemie / Computer Chemie Centrum Seminar, Universität Erlangen, Deutschland,
25. April 2008.
(8) Analytical Gradients in a Subsystem Formulation of Density Functional Theory. (pdf-file)
Zernike Institute for Advanced Materials, Rijksuniversiteit Groningen, Niederlande,
19. October 2007.
(7) The Limited Expansion of Diatomic Overlap Density Functional Theory (LEDO-DFT). (pdf-file)
École Nationale Supérieure de Chimie Paris, Frankreich,
13. Februar 2006.
(6) Abstract Group Theory. (pdf-file)
Seminar zur Theoretischen Chemie, Universitä Erlangen, Deutschland,
22. April 2005.
(5) Development and implementation of algorithms for LEDO-DFT. (pdf-file)
Seminar zur Theoretischen Chemie, Universität Erlangen, Deutschland,
14. Februar 2005.
(4) Crystal Lattices. (pdf-file)
Seminar zur Theoretischen Chemie, Universität Erlangen, Deutschland,
26. November 2004.
(3) Recent advances in the implementation of LEDO-DFT. (pdf-file)
Seminar zur Theoretischen Chemie, Universität Erlangen, Deutschland,
11. November 2003.
(2) Auf der LEDO-Näherung basierender DFT-Formalismus: Turbomole-Implementierung
Seminar zur Theoretischen Chemie, Universität Erlangen, Deutschland,
8. Januar 2002.
(1) LEDO-DFT: A new approach for DFT-calculations on large systems.
Minisymposium des Graduiertenkollegs "Homogener und heterogener Elektronentransfer", Veilbronn, Deutschland,
9. November 2001.

Konferenzbeiträge (Poster) (zurück nach oben)
(26) P. D. Bello-Maldonado, A. W. Götz.
Performance optimization of multiscale QM/MM software for complex chemical systems
XSEDE 14, Atlanta (GA), USA, 16. Juli 2014.
(25) A. W. Götz, R. C. Walker.
GPU accelerated classical and ab initio (adaptive) QM/MM molecular dynamics with Amber
Workshop "High-Performance Tensor Software for Scientific Computing", Laguna Beach (CA), USA, 9. Dezember 2013.
(24) K. Tadimeti, A. W. Götz, R. C. Walker.
Carbon footprint of molecular dynamics simulations.
XSEDE 13, San Diego (CA), USA, 24. Juli 2013.
(23) R. Nori, A. W. Götz.
Studying the effect of numerical noise on molecular dynamics simulations of enzymes.
XSEDE 13, San Diego (CA), USA, 24. Juli 2013.
(22) M. A. Clark, A. W. Götz, R. C. Walker.
An extensible interface for ab initio QM/MM molecular dynamics simulations with Amber.
XSEDE 12, Chicago (IL), USA, 16.-20. Juli 2012.
(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, Schweiz, 29. August - 3. September 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, Niederlanden, 26.-27. Januar 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 Niederlande, 26.-27. Januar, 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 Universität Amsterdam, Niederlande, 27. November 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, Niederlande, 27. November 2008.
(16) A. W. Götz, C. R. Jacob, L. Visscher.
Analytical Gradients in a Subsystem Formulation of DFT (pdf-file)
NWO Symposium, Lunteren, Niederlande, 28.-29. Januar 2008.
(15) A. W. Götz, C. R. Jacob, L. Visscher.
Analytical Gradients in a Subsystem Formulation of DFT (pdf-file)
HRSMC Symposium, Universität Amsterdam, Niederlande, 22. November 2007.
(14) S. M. Beyhan, A. W. Götz, L. Visscher.
Theoretical Investigation of the Anomalous Stokes' Shifts in Isoflavones (pdf-file)
HRSMC Symposium, Universität Amsterdam, Niederlande, 22. November 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, 16.-20. September 2007.
(12) A. W. Götz, C. R. Jacob, L. Visscher.
Analytical Gradients in a Subsystem Formulation of DFT (pdf-file)
DFT 2007, Amsterdam, Niederlande, 26.-30. August 2007.
(11) S. M. Beyhan, A. W. Götz, L. Visscher.
Theoretical Investigation of the Anomalous Stokes' Shifts in Naturally Fluorescent Isoflavones
DFT 2007, Amsterdam, Niederlande, 26.-30. August 2007.
(10) A. W. Götz, A. Görling.
An Exact-Exchange Time-Dependent Density-Functional Method for Molecules (pdf-file)
DFG Schwerpunktsprogramm 1145 Symposium, Bad Herrenalb, 26.-28. Juni 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, 18.-19. Mai 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, Schweden, 17.-30. August 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, 20.-26. Juli 2003.
(6) A. W. Götz, C. Kind, B. A. Hess.
A quantum chemical study on racemisation pathways in substituted chrysene derivatives. (png-file)
Winterschule "Large Molecules: Linear Scaling and Related Electronic Structure Calculation Methods", Helsinki, Finland, 9.-12. Dezember 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, 25.-29. August 2002.
(4) A. W. Götz, C. Kind, B. A. Hess.
A quantum chemical study on racemisation pathways in substituted chrysene derivatives. (png-file)
Sommerschule "Molecular Physics & Quantum Chemistry", Oxford, England, 18.-23. August 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, 17.-21. September 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, 22.-27. August 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. Mai 1999.

Dissertation (zurück nach oben)
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). (eine pdf Version kann vom opus Server der Universität Erlangen heruntergeladen werden)

Diplomarbeit (zurück nach oben)
A. W. Götz. Implementierung eines vereinfachten Dichtefunktionalverfahrens (2001). (pdf)

letzte Änderung: 2017/03/20