IOData: Python Library to Convert Quantum Chemistry File Formats

IOData is a HORTON 3 module for input/output of quantum chemistry file formats developed by the [QC-Devs Team] together with the QCMM group.

Github

21-May-2021

IOData : A Python Library for Reading, Writing, and Converting Computational Chemistry File Formats and Generating Input Files

Verstraelen, T.; Adams, W.; Pujal, L.; Tehrani, A.; Kelly, B. D.; Macaya, L.; Meng, F.; Richer, M.; Hernández‐Esparza, R.; Yang, X. D.; Chan, M.; Kim, T. D.; Cools‐Ceuppens, M.; Chuiko, V.; Vöhringer‐Martinez, E.; Ayers, P. W.; Heidar‐Zadeh, F.. Journal Computational Chemistry 2021, 42 (6), 458–464.

Publications

Long-Range Structural Defects by Pathogenic Mutations in Most Severe Glucose-6-Phosphate Dehydrogenase Deficiency

Horikoshi, N.; Hwang, S.; Gati, C.; Matsui, T.; Castillo-Orellana, C.; Raub, A. G.; Garcia, A. A.; Jabbarpour, F.; Batyuk, A.; Broweleit, J.; Xiang, X.; Chiang, A.; Broweleit, R.; Vöhringer-Martinez, E.; Mochly-Rosen, D.; Wakatsuki, S. . Proceedings National Academy Sciences USA 2021, 118 (4), e2022790118.

Publications

Prof. Vöhringer promoted to Full Professor, congratulations!

In the celebration of the 102th anniversary of Universidad Concepción Prof. Vöhringer-Martinez was promoted to Full Professor. Reaching the highest academic hierarchy being 42 years old he dedicated this recognition to the students, postdocs and colleagues of the QCMM group together with the international collaborators, with whom he had the pleasure to share his passion of doing science.

News