Research


Sponsors: NSF-DMR, NSF-CHE, DOE, ONR, NVIDIA, Research Foundation, SCM, Caltech-SURF.

Our expertise is in Materials by Design, Multiscale Simulations, Big Data, Machine Learning and Quantum Computing Algorithms. Our research philosophy focuses on attacking problems in engineering and pure sciences and developing methods needed to solve them. These problems are studied by developing or using established methods related to: Multiscale - Multiparadigm simulations (from atoms to continuum), Quantum Mechanics (DFT, MP, CCSD), Atomistic Simulations (MD, Force Field development, ReaxFF, Coarse grained FF), Statistical Mechanics (Soft matter), Computational Engineering (Chemical and Mechanical Eng., and Materials), Big Data and Machine Learning. Thus, we combine and develop many techniques and approaches from diverse areas including engin
eering, basic sciences 
(material sciences, chemistry, physics), mathematics & computer science. Our work has been cited more than 4,111 times according to Google Scholar (August, 2018) with an average of 215 citations per paper. 



Some of the recent projects include:

Machine Learning (Materials, Phase Transitions, Biomedicine, GPU computing)
Big Data (Bioinformatics, Cheminformatics)
Materials by Design (2D materials, 3D frameworks, Polymers, Microchips)
Highly Correlated Electrons (Parallel Computing, Scalable methods)
Artificial Photosynthesis Renewable Energy (Solar, Chemical, Electrical)
Energy Storage (Batteries, Fuel Cells, Artificial Photosynthesis)
Biomaterials (Biocompatible and Biomimetic)
Bioaplications (Drug delivery, Artificial enzymes)
Catalysis (organometallics, homogeneous and heterogeneous)
Electrochemistry (new materials and interfaces)
Crystallization Mechanisms (pharmaceuticals, high energy molecules)
Nanotechnology (Nanocrystals, Nanoparticles, Single Molecule Electronics)
Processes (Separation, devices)






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O2 evolution reaction  (OER): We are interested in designing catalyst with low activation energy to generate molecular oxygen from water.

Hydrogen evolution reaction (HER): We are interested in designing catalyst with low activation energy to generate molecular hydrogen. 

CO2 sequestration: By tuning the interaction energy for different materials we intend to capture carbon dioxide more effectively. This is a step forward to convert CO2 into more reduced species. 



H2/CH4 storage: We develop porous materials that can reach the DOE target and practical use. 

Covalent-Organic Frameworks (COF): We use reversible boronic acid/ester formation to create periodic frameworks. 

Metal-Organic Frameworks (MOF): We have predict the storage and storage capacity of many MOFs through our first-principles approach.




Perovskites based catalysts: We have investigated several compounds with earth abundant elements that give excellent ORR and HRR. 

Oxygen Reduction Reaction (ORR): We are trying to understand the mechanism for ORR in the materials in order to design better composition. 

Hydrogen Reduction Reaction (HRR): We are investigating different mechanism for heterogeneous catalysts for HRR at low over potential.    



Band Gap engineering: We are investigating different methods to compute different properties for photo-absorbers. 

New photo-absorbers: Along with developing the most accurate-efficient method to calculate the optical properties of the known materials we are extrapolating such calculations to generate better photo-absorbers materials with the desirable band properties. 



Force Field Development

First principles van der Waals Force Field:
Using our accurate QM calculations, we develop terms to capture the dispersion interactions between molecules and materials with different gases. 

Coarse Grained Force Field:
We have started the development of coarse grained force fields that can capture the relevant interactions at larger time scales (ms versus ps). The idea is to reduce the computer time and resources for MD.




Perturbation theory:
We have used Mollet-plesset perturbation theory to find the dispersion interaction between different gases (O2, H2, CH4 and others) with other molecules and materials. 

Density functional theory (DFT):
We have implemented DFT with dispersion corrections to capture the dispersion forces between different molecules and transition metals.





Artificial bone scaffolds:
Developing our own coarse grained force field we have started calculating the properties of hydrogels which are materials that can be used for cartilage, tendons and ligaments.

Artificial Enzymes:
Prediction of structures of artificial enzymes based on multimetallic peptides. Our approach allows for first principle calculations and molecular dynamics.

Related Publications:

J. L. Mendoza-Cortes, Dissertation B.Sc., ITESM-UCLA-Caltech, 2010.

J. L. Mendoza-Cortes, T. A. Pascal, W. A. Goddard, J. Phys. Chem. A 2011115, 13852.

J. L. Mendoza-Cortes, W. A. Goddard,  Furukawa, O. M. Yaghi, J. Phys. Chem. Lett. 201218, 2671.

J. L. Mendoza-Cortes, Dissertation Ph.D., California Institute of Technology, 2012.




Related Publications:

H. M. El-Kaderi, J. R. Hunt, J. L. Mendoza-Cortes, A. P. Cote, R. E. Taylor, M. O'Keeffe, O. M. Yaghi Science 2007, 316, 268.

D. J. Tranchemontagne, J. L. Mendoza-Cortes, M. O'Keeffe, O. M. Yaghi, Chem. Soc. Rev. 2009, 38, 1257.

J. L. Mendoza-Cortes, S. S. Han, W. A. Goddard, J. Phys. Chem. A 2012116, 1621.

J. L. Mendoza-Cortes, W. A. Goddard,  Furukawa, O. M. Yaghi, J. Phys. Chem. Lett. 201218, 2671


Related Publications:

J. L. Mendoza-CortesDissertation Ph.D., California Institute of Technology, 2012.










Related Publications:

J. L. Mendoza-CortesDissertation Ph.D., California Institute of Technology, 2012.












Related Publications:

J. L. Mendoza-Cortes, Dissertation B.Sc., ITESM-UCLA-Caltech, 2010.

J. L. Mendoza-Cortes, S. S. Han, W. A. Goddard, J. Phys. Chem. A 2012116, 1621.

J. L. Mendoza-Cortes, W. A. Goddard,  Furukawa, O. M. Yaghi, J. Phys. Chem. Lett. 201218, 2671.

J. L. Mendoza-Cortes, Dissertation Ph.D., California Institute of Technology, 2012.



Related Publications:

J. L. Mendoza-Cortes, S. S. Han, H. Furukawa, O. M. Yaghi, W. A. Goddard, J. Phys. Chem. A 2012114, 10824.

J. L. Mendoza-Cortes, S. S. Han, W. A. Goddard, J. Phys. Chem. A 2012116, 1621.

J. L. Mendoza-Cortes, W. A. Goddard,  Furukawa, O. M. Yaghi, J. Phys. Chem. Lett. 201218, 2671.




Related Publications:

J. L. Mendoza-Cortes, Dissertation Ph.D., California Institute of Technology, 2012.