Computational Reaction Dynamics: We study how the environment is able to catalyze a chemical reaction or induce the binding of specific molecules. We apply molecular dynamics simulations with well-parameterized force fields or electronic structure methods to study chemical reactions and interactions in various systems as enzymes, liquids, and interfaces.

On September 7th at 15:00 (CLT, GMT/UTC -4 hours) Dr. Felipe Herrera from Universidad de Santiago de Chile will give a webinar about molecular ensembles in confined infrared (IR) fields as a promising platform for condensed-phase cavity QED at room temperature. His work offers microscopic design strategies for quantum state preparation and control with emitter-nanocavity hybrids using infrared quantum optics (for further details see abstract and visit his homepage).

Interested in attending the webinar please write an email to qcmm[at]udec.cl asking for the zoom link of the webinar.

Dr. David Saez was recently appointed as assistant professor at the Faculty of Pharmacy and Biochemistry of Universidad de Concepción! We would like to congratulate David for this achievement and are happy to have him as part of our group.

On July 13th at 13:00 (CLT, GMT/UTC -4 hours) Prof. Dr. Thomas Kühne from Paderborn University, Germany will give a webinar about the Open Source software CP2K used to study the dynamics of condensed matter.

Interested in attending the webinar please write an email to qcmm[at]udec.cl asking for the zoom link of the webinar.

Interested in watching the webinar please use the attached link.

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.

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.

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.

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.

Douglas‐Gallardo, O. A.; Shepherd, I.; Bennie, S. J.; Ranaghan, K. E.; Mulholland*, A. J.; Vöhringer‐Martinez*, E. Electronic Structure Benchmark Calculations of CO2 Fixing Elementary Chemical Steps in RuBisCO Using the Projector‐based Embedding Approach. Journal of Computational Chemistry , 2020, 41 (24), 2151–2157. [ChemRxiv link]

Oller, J., Saez, D., Vöhringer-Martinez, E.*, Atom Condensed Fukui Function for Condensed Phases and Biological Systems and its Application to enzymatic Fixation of Carbon Dioxide, Journal of Physical Chemistry A (Paul Geerlings Festschrift) 2020, 124 (5), 849-857. [ChemRxiv link]

Gabriele M. M. Stoffel, David Adrian Saez, Hasan DeMirci, Bastian Vögeli, Yashas Rao, Jan Zarzycki, Yasuo Yoshikuni, Soichi Wakatsuki*, Esteban Vöhringer-Martinez*, Tobias J. Erb*, Proceedings of the National Academy of Sciences USA, 2019 116 (28) 13964-13969

Bernhardsgrütter, I., Schell, K., Peter, D., Borjian, F., Saez, D., Vöhringer- Martinez, E., Erb, T. J. Journal of the American Chemical Society 2019, 141, 25, 9778–9782