New concepts in inverse quantum chemistry

Vera Köester

J. Tomasi

Alejandro Morales Bayuelo, Ricardo Vivas Reyes

In this discussion is intended to explore a philosophical point of view about quantum mechanics, proposing quantum chemistry as neo-science, this philosophical approach to our view is certainly much neglected in many textbooks. The importance of creating new concepts in chemistry and propose new methodological tools motivate to the scientist to create new concepts and interpretations in theoretical chemistry.

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.

Jean‐Louis Calais, Eugene S. Kryachko

Lutz Dieter Künne