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Andreas M. Köster
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2020 – today
- 2024
- [j11]Lizandra Barrios Herrera
, Maicon Pierre Lourenço
, Jirí Hostas, Patrizia Calaminici
, Andreas M. Köster
, Alain Tchagang
, Dennis R. Salahub:
Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4-xNixO8-x (x = 1, 2, 3). J. Comput. Chem. 45(19, July): 1643-1656 (2024) - 2023
- [j10]Maicon Pierre Lourenço
, Jirí Hostas
, Lizandra Barrios Herrera, Patrizia Calaminici
, Andreas M. Köster
, Alain Tchagang, Dennis R. Salahub
:
GAMaterial - A genetic-algorithm software for material design and discovery. J. Comput. Chem. 44(7): 814-823 (2023) - [j9]Luis López-Sosa, Patrizia Calaminici, Andreas M. Köster
:
Cartesian constraints in QM/MM optimizations. J. Comput. Chem. 44(30): 2358-2368 (2023)
2000 – 2009
- 2009
- [j8]Juan I. Rodríguez, Andreas M. Köster, Paul W. Ayers
, Ana Santos-Valle, Alberto Vela
, Gabriel Merino:
An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. J. Comput. Chem. 30(7): 1082-1092 (2009) - 2008
- [j7]Florian Janetzko
, Thomas Bredow, Gerald Geudtner, Andreas M. Köster:
Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations. J. Comput. Chem. 29(13): 2295-2301 (2008) - 2007
- [j6]Patrizia Calaminici
, Victor Daniel Dominguez-Soria, Gerald Geudtner, Andreas M. Köster:
Molecular graphs of Lin clusters (n=2-6) from the density and the molecular electrostatic potential. J. Comput. Methods Sci. Eng. 7(5-6): 383-394 (2007) - 2006
- [j5]Gerald Geudtner, Florian Janetzko
, Andreas M. Köster, Alberto Vela
, Patrizia Calaminici
:
Parallelization of the deMon2k code. J. Comput. Chem. 27(4): 483-490 (2006) - [j4]Roberto Flores-Moreno
, Rodrigo J. Alvarez-Mendez, Alberto Vela
, Andreas M. Köster:
Half-numerical evaluation of pseudopotential integrals. J. Comput. Chem. 27(9): 1009-1019 (2006) - 2004
- [j3]J. Ulises Reveles, Andreas M. Köster:
Geometry optimization in density functional methods. J. Comput. Chem. 25(9): 1109-1116 (2004) - 2002
- [j2]Patrizia Calaminici
, Karl Jug, Andreas M. Köster, Cécile Arbez-Gindre, Constantinos G. Screttas:
Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives. J. Comput. Chem. 23(2): 291-297 (2002)
1990 – 1999
- 1997
- [j1]Matthias Krack, Andreas M. Köster, Karl Jug:
Approximate molecular electrostatic potentials from semiempirical wavefunctions. J. Comput. Chem. 18(3): 301-312 (1997)
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