
Brendan Mort
Associate Professor of Chemistry, Research
Director of the Center for Integrated Research Computing
PhD, University at Buffalo
- Office Location
- 1215 Wegmans Hall
- Telephone
- (585) 275-8289
- Web Address
- Website
Research Overview
Brendan Mort is a computational chemist and data scientist who uses theoretical, computational, and data-driven approaches to study chemical structure and properties.
Research in the Mort group is focused on the application of theoretical models, machine learning, and artificial intelligence to understanding chemical structure and properties. Our interest includes the interaction of molecules with electric and magnetic fields. Optical activity is one example of application of these interactions. We develop and apply molecular representations and machine learning along with traditional quantum chemistry approaches to make predictions of molecular properties. These studies also provide insight into the application of machine learning and artificial intelligence for investigating chemical phenomena and properties of materials.
Brendan Mort is also the Director of the Center for Integrated Research Computing (CIRC), a University-wide center which provides researchers with hardware, software, training, and support necessary to utilize computational science and big data computing technology in research activities in all areas of academic scholarship. Brendan is responsible for managing a team of computational scientists, software developers, and system engineers who oversee the identification, development, and deployment of computational tools and systems for modeling, analyzing, and visualizing computer-driven research projects. He is also an affiliated faculty member of the Goergen Institute for Data Science and Artificial Intelligence (GIDS-AI).
Research Interests
- Computational chemistry
- Molecular properties
- Optical activity
- Machine learning and artificial intelligence
- High performance computing
Selected Publications
- Machine Learning Classification of Chirality and Optical Rotation Using a Simple One-Hot Encoded Cartesian Coordinate Molecular Representation; Zhou, H. Zhu, Y. Yuan, Z. Song, and B. C. Mort; J. Chem. Inf. Model. 2025 65(9), 4281-4292; DOI: 10.1021/acs.jcim.4c02374
- QM9-OR: DFT Optimized Geometries and Optical Rotations for Selected QM9 Molecules; Zhou and B. C. Mort; Zenodo 2024; DOI: 10.5281/zenodo.13380412
- Stacking in RNA: NMR of Four Tetramers Benchmark Molecular Dynamics; E. Condon, S. D. Kennedy, B. C. Mort, R. Kierzek, and D. H. Turner; J. Chem. Theory Comput. 2015, 11, 2729-2742; DOI: 10.1021/ct501025q
- Optimization of an AMBER Force Field for the Artificial Nucleic Acid, LNA, and Benchmarking with NMR of L(CAAU); E. Condon, I. Yildirim, S. D. Kennedy, B. C. Mort, R. Kierzek, and D. H. Turner; J. Phys. Chem. B 2014, 118, 1216-1228; DOI: 10.1021/jp408909t
- Temperature Dependence of HD Spin-Spin Coupling Constants of Heavy Metal Hydride and Dihydrogen Complexes Calculated by Vibrational Averaging; C. Mort and J. Autschbach; J. Am. Chem. Soc. 2006, 128, 10060–10072; DOI: 10.1021/ja0586236