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Inside Cover, Volume 113, Issue 1 International Journal of Quantum Chemistry 113

Article first published online: 22 NOV 2012 | DOI: 10.1002/qua.24366

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Smart algorithm optimization, careful selection of approximations and basis sets, and the use of specialized hardware make it possible to achieve extremely fast speeds for quantum chemical calculations-with results in “real time,” on a time scale that is compatible with the speed of human analytical process. Such fast calculation rate allows new concepts in quantum chemistry, like the haptic exploration of chemical reactivity, to be implemented and explored. The Perspective Article by Markus Reiher and Moritz Haag on page 8 explores the feasibility of real-time quantum chemistry and presents the proof-of-concept for the direct haptic quantum chemistry that is built upon it.

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