Veronique Van Speybroeck - researchr alias

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Viewing Publication 1 - 7 from 7

2018

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworksLouis Vanduyfhuys, Steven Vandenbrande, Jelle Wieme, Michel Waroquier, Toon Verstraelen, Veronique Van Speybroeck. jcc, 39(16):999-1011, 2018. [doi]

2015

ab initio inputLouis Vanduyfhuys, Steven Vandenbrande, Toon Verstraelen, Rochus Schmid, Michel Waroquier, Veronique Van Speybroeck. jcc, 36(13):1015-1027, 2015. [doi]

Convergence of Atomic Charges with the Size of the Enzymatic EnvironmentDanny E. P. Vanpoucke, Julianna Oláh, Frank De Proft, Veronique Van Speybroeck, Goedele Roos. jcisd, 55(3):564-571, 2015. [doi]

2010

TAMkin: A Versatile Package for Vibrational Analysis and Chemical KineticsAn Ghysels, Toon Verstraelen, Karen Hemelsoet, Michel Waroquier, Veronique Van Speybroeck. jcisd, 50(9):1736-1750, 2010. [doi]

Comparative study of various normal mode analysis techniques based on partial HessiansAn Ghysels, Veronique Van Speybroeck, Ewald Pauwels, Saron Catak, Bernard R. Brooks, Dimitri Van Neck, Michel Waroquier. jcc, 31(5):994-1007, 2010. [doi]

2008

MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulationsToon Verstraelen, Marc Van Houteghem, Veronique Van Speybroeck, Michel Waroquier. jcisd, 48(12):2414-2424, 2008. [doi]

ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building BlocksToon Verstraelen, Veronique Van Speybroeck, Michel Waroquier. jcisd, 48(7):1530-1541, 2008. [doi]

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