Research


Our research philosophy focus on attacking problems in engineering and pure sciences and developing methods needed to solve them, not the other way around. 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) and Machine Learning (Big Data). Thus, we borrow many techniques and approaches from diverse areas including chemical and mechanical engineering, material sciences, chemistry, physics, mathematics & computer science. Our work has been cited more than 2,100 according to Google Scholar (Aug, 2014).

Some of the applications our methodologies and research programs offers are:
  • Artificial Photosynthesis Renewable Energy (Solar, Chemical, Electrical)
  • Energy Storage (Batteries, Fuel Cells, Artificial Photosynthesis)
  • Materials Design (Polymers, Membranes, PV, devices)
  • Biomaterials (biocompatible and Biomimetic)
  • 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)
In the past we have been dealing with particular problems of the phenomena mentioned above, some of these approaches have been published. the links below will explain briefly, what we have done and how we have done it:

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In 2013, I joined the Joint Center for Artificial Photosynthesis (JCAP) and I was a Staff Scientist at Caltech until Nov 4th, 2013.
Currently, I am working with Martin Head-Gordon in the Lawrence Berkeley National Laboratory (Materials Division) and University of California, Berkeley (Chemistry Dept.) under the JCAP umbrella. 

My current research interests include but not limited to:

Other research interests are: 

Including: high energy materials/molecules, prediction of crystal packings, materiainformatics, cheminformatics, statistical mechanics, photocatalysts, Topology in Solid State Physics/Chemistry



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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.