California Institute of Technology
Materials and Process Simulation Center
Developing and applying first-principles simulation methods to solve fundamental problems in chemistry, materials science, and biology.
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Recent Publications
Our researchers have published 1.7K papers with 0 total citations.
High-performance MOF electrode for supercapacitors with enhanced quantum capacitance through optimal multi-metal integration
Amir Kazemi, Elahe Torabi, Mohsen Tamtaji, et al. · 2025 · Journal of Power Sources
Dynamic single-atom catalysts on gallium to overcome the scaling relationship limit: AIMD screening for CO₂ reduction and hydrogen evolution reactions.
Mohsen Tamtaji, William A. Goddard III, Z. Hu, et al. · 2025 · JACS Au
Porosity Modification in MOF Nanocarriers for pH-Responsive Drug Delivery in Cancer Therapy
Amir Kazemi, Hooman Aghamirza Moghim Aliabadi, Mohammad Hossein Afshari, et al. · 2025 · ACS Appl. Bio Mater.
Analytical derivations for interfacial elastic deformation during the initial corrosion of metals: Thin film and thick layer implications
Asghar Aryanfar, Semih Can, Umut Ureyen, et al. · 2025 · International Journal of Solids and Structures
The Water-Mediated Reaction Pathway for Catalytic Opening of the Furanic Ring on Platinum Catalysts
Mingxin Lv, Liyuan Huai, Zhilin Chen, et al. · 2025 · J. Am. Chem. Soc.
Our Mission
Advancing Science Through Simulation
The MSC develops quantum mechanics and molecular dynamics methods to predict and explain chemical, biological, and materials phenomena — aiming to reduce the need for costly experiments by providing accurate computational models.
Founded and directed by Prof. William A. Goddard III, the center brings together researchers across disciplines to tackle challenges ranging from catalyst design to drug discovery.
