Comp-Automation

GSM

Zimmerman, P., Reliable Transition State Searches Integrated with the Growing String Method. Journal of Chemical Theory and Computation 2013, 9 (7), 3043-3050.

TSSCDS

Martínez-Núñez, E., An automated method to find transition states using chemical dynamics simulations. Journal of Computational Chemistry 2015, 36 (4), 222-234.

AFIR

Maeda, S.; Harabuchi, Y.; Takagi, M.; Saita, K.; Suzuki, K.; Ichino, T.; Sumiya, Y.; Sugiyama, K.; Ono, Y., Implementation and performance of the artificial force induced reaction method in the GRRM17 program. Journal of Computational Chemistry 2018, 39 (4), 233-251.

AARON

Guan, Y.; Ingman, V. M.; Rooks, B. J.; Wheeler, S. E. AARON: An Automated Reaction Optimizer for New Catalysts. J. Chem. Theory Comput. 2018, 14, 5249-5261.

CatVS

Rosales, A. R.; Wahlers, J.; Limé, E.; Meadows, R. E.; Leslie, K. W.; Savin, R.; Bell, F.; Hansen, E.; Helquist, P.; Munday, R. H.; Wiest, O.; Norrby, P.-O., Rapid virtual screening of enantioselective catalysts using CatVS. Nature Catalysis 2019, 2 (1), 41-45.

CREST

Pracht, P.; Bohle, F.; Grimme, S., Automated exploration of the low-energy chemical space with fast quantum chemical methods. Physical Chemistry Chemical Physics 2020, 22 (14), 7169-7192.

autodE 

Young, T. A.;  Silcock, J. J.;  Sterling, A. J.; Duarte, F., autodE: Automated Calculation of Reaction Energy Profiles— Application to Organic and Organometallic Reactions. Angewandte Chemie International Edition 2021, 60 (8), 4266-4274.

QChASM

Ingman, V. M.; Schaefer, A. J.; Andreola, L. R.; Wheeler, S. E., QChASM: Quantum chemistry automation and structure manipulation. WIREs Computational Molecular Science n/a (n/a), e1510.

 

Scroll to Top