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The investigation of our physical surroundings by making quantum mechanical (QM) electronic structure calculations is a continually growing field of research. Electronic structure calculations have shown usefulness in many sciences, ranging from solid-state physics to pharmacology. They have not only increased understanding of the experimental results but have also shown the capability to predict key properties and therefore allow rational design of molecules and materials based on theoretical predictions. Electronic structure calculations have even breached into biology, the science of life itself. With the possible increased scientific understanding and applicability to problems in e.g. medicine and nanotechnology, electronic structure calculations carry enormous potential impact, also on the every-day world around us. The reach of electronic structure calculations is further enhanced in quantum or ab-initio molecular dynamics (QMD/AI-MD) where the full dynamics of the system at realistic temperatures are revealed.
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JOURNAL OF CHEMICAL PHYSICSno. 13 (2017): 134906-134906
mag(2015)
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Lecture Notes in Computational Science and EngineeringMultiscale Modeling and Simulation in Sciencepp.291-294, (2009)
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