Andreas M. Köster

13 papers Journal 13

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following. J. Chem. Inf. Model. Jorge Alberto Sanchez Alvarez, Luis López-Sosa, Andreas M. Köster, Patrizia Calaminici
2025	J	`jnl`	First Principles Global Optimization Method From Parallel Tempering Molecular Dynamics. J. Comput. Chem. Gerald Geudtner, Andreas M. Köster
2024	J	`jnl`	Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce J. Comput. Chem. Lizandra Barrios Herrera, Maicon Pierre Lourenço, Jirí Hostas, Patrizia Calaminici, Andreas M. Köster, Alain Tchagang, Dennis R. Salahub
2023	J	`jnl`	Cartesian constraints in QM/MM optimizations. J. Comput. Chem. Luis López-Sosa, Patrizia Calaminici, Andreas M. Köster
2023	J	`jnl`	GAMaterial - A genetic-algorithm software for material design and discovery. J. Comput. Chem. Maicon Pierre Lourenço, Jirí Hostas, Lizandra Barrios Herrera, Patrizia Calaminici, Andreas M. Köster, Alain Tchagang, Dennis R. Salahub
2009	J	`jnl`	An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. J. Comput. Chem. Juan I. Rodríguez, Andreas M. Köster, Paul W. Ayers, Ana Santos-Valle, Alberto Vela, Gabriel Merino
2008	J	`jnl`	Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations. J. Comput. Chem. Florian Janetzko, Thomas Bredow, Gerald Geudtner, Andreas M. Köster
2007	J	`jnl`	Molecular graphs of Li J. Comput. Methods Sci. Eng. Patrizia Calaminici, Victor Daniel Dominguez-Soria, Gerald Geudtner, Andreas M. Köster
2006	J	`jnl`	Half-numerical evaluation of pseudopotential integrals. J. Comput. Chem. Roberto Flores-Moreno, Rodrigo J. Alvarez-Mendez, Alberto Vela, Andreas M. Köster
2006	J	`jnl`	Parallelization of the deMon2k code. J. Comput. Chem. Gerald Geudtner, Florian Janetzko, Andreas M. Köster, Alberto Vela, Patrizia Calaminici
2004	J	`jnl`	Geometry optimization in density functional methods. J. Comput. Chem. J. Ulises Reveles, Andreas M. Köster
2002	J	`jnl`	Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives. J. Comput. Chem. Patrizia Calaminici, Karl Jug, Andreas M. Köster, Cécile Arbez-Gindre, Constantinos G. Screttas
1997	J	`jnl`	Approximate molecular electrostatic potentials from semiempirical wavefunctions. J. Comput. Chem. Matthias Krack, Andreas M. Köster, Karl Jug