TY  - JOUR
AU  - Gertig, Christoph
AU  - Leonhard, Kai
AU  - Bardow, André
TI  - Computer-aided molecular and processes design based on quantum chemistry: current status and future prospects
JO  - Current opinion in chemical engineering
VL  - 27
SN  - 2211-3398
CY  - Amsterdam [u.a.]
PB  - Elsevier
M1  - FZJ-2021-00528
SP  - 89 - 97
PY  - 2020
AB  - Computer-Aided Molecular Design (CAMD) enables the automated exploration of chemical space and thus offers great possibilities for efficient design of chemical products. The key to reliable CAMD is a sound prediction of the properties of desired products, where quantum chemistry-based (quantum chemical, QC) prediction methods offer unique opportunities. In this article, we discuss CAMD methods based on QC and highlight two important fields of application: the design of solvents and of molecular catalysts. Screening of separation solvents based on physical property targets can be regarded as established by now. However, the integration of molecular design and process design remains an important challenge. For the design of reactive systems, transition state theory provides a sound basis. However, efficient CAMD methods and tools based on quantum chemistry are still in their infancy. Recent results and the unexplored opportunities of quantum chemistry make the development of QC-based CAMD methods a promising field of research.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000544589400012
DO  - DOI:10.1016/j.coche.2019.11.007
UR  - https://juser.fz-juelich.de/record/889920
ER  -