Real-time feedback from iterative electronic structure calculations

Ab Initio Interactive Molecular Dynamics on Graphical Processing Units (GPUs)

(2015) Nathan Luehr et al.   Journal of Chemical Theory and Computation

Interactive Chemical Reactivity Exploration

(2014) Moritz P. Haag et al.   CHEMPHYSCHEM

Studying chemical reactivity in a virtual environment

(2014) Moritz P. Haag et al.   FARADAY DISCUSSIONS

Real-time quantum chemistry

(2012) Moritz P. Haag et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Interactive quantum chemistry: A divide-and-conquer ASED-MO method

(2012) Mäel Bosson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration

(2011) Moritz P. Haag et al.   CHEMPHYSCHEM

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Interactive physically-based structural modeling of hydrocarbon systems

(2011) Mael Bosson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Haptic quantum chemistry

(2009) Konrad H. Marti et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Analytic second derivatives for semiempirical models based on MNDO

(2009) Michael Frisch et al.   MOLECULAR PHYSICS