Approximate molecular electrostatic potentials from semiempirical wavefunctions. - Matthias Krack; Andreas M. Köster; Karl Jug (J. Comput. Chem., 1997)

Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives. - Patrizia Calaminici; Karl Jug; Andreas M. Köster; Cécile Arbez-Gindre; Constantinos G. Screttas (J. Comput. Chem., 2002)

Geometry optimization in density functional methods. - J. Ulises Reveles; Andreas M. Köster (J. Comput. Chem., 2004)

Half-numerical evaluation of pseudopotential integrals. - Roberto Flores-Moreno; Rodrigo J. Alvarez-Mendez; Alberto Vela; Andreas M. Köster (J. Comput. Chem., 2006)

Parallelization of the deMon2k code. - Gerald Geudtner; Florian Janetzko; Andreas M. Köster; Alberto Vela; Patrizia Calaminici (J. Comput. Chem., 2006)

Molecular graphs of Lin clusters (n=2-6) from the density and the molecular electrostatic potential. - Patrizia Calaminici; Victor Daniel Dominguez-Soria; Gerald Geudtner; Andreas M. Köster (J. Comput. Methods Sci. Eng., 2007)

Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations. - Florian Janetzko; Thomas Bredow; Gerald Geudtner; Andreas M. Köster (J. Comput. Chem., 2008)

An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. - Juan I. Rodríguez; Andreas M. Köster; Paul W. Ayers; Ana Santos-Valle; Alberto Vela; Gabriel Merino (J. Comput. Chem., 2009)

Cartesian constraints in QM/MM optimizations. - Luis López-Sosa; Patrizia Calaminici; Andreas M. Köster (J. Comput. Chem., 2023)

GAMaterial - A genetic-algorithm software for material design and discovery. - Maicon Pierre Lourenço; Jirí Hostas; Lizandra Barrios Herrera; Patrizia Calaminici; Andreas M. Köster; Alain Tchagang; Dennis R. Salahub (J. Comput. Chem., 2023)

Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4-xNixO8-x (x = 1, 2, 3). - Lizandra Barrios Herrera; Maicon Pierre Lourenço; Jirí Hostas; Patrizia Calaminici; Andreas M. Köster; Alain Tchagang; Dennis R. Salahub (J. Comput. Chem., 2024)

First Principles Global Optimization Method From Parallel Tempering Molecular Dynamics. - Gerald Geudtner; Andreas M. Köster (J. Comput. Chem., 2025)

Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following. - Jorge Alberto Sanchez Alvarez; Luis López-Sosa; Andreas M. Köster; Patrizia Calaminici (J. Chem. Inf. Model., 2025)