Juan Garcia

Juan Garcia

Chemical Engineer

Computational Chemist

Personal Profile

I am a Chemical Engineering PhD with more than 7 years experience teaching undergraduate chemical engineering courses. I have a deep knowledge of the main disciplines of chemical engineering including transport phenomena, unit operations and chemical reactor design.

My main research interests lie in the fields of catalysis and material science. My primary research goals are directed toward understanding the atomic scale phenomena in surfaces, interfaces and molecules with applications in catalysis using computational chemistry. I have expertise in high performance computing (HPC) usage and computational chemistry code (CP2K, VASP, Gaussian09, NWChem, DL_Poly). I have experience programming scientific code in Python and C++.

Work Experience

Postdoctoral Appointee

Argonne National Laboratory

May 2016 - present

We model the electrolyte cathode interactions in Li ion batteries

We develop software to analyze electronic structure calculations

Postdoctoral Research Fellow

Eindhoven Technical University, Netherlands

September 2014 - May 2016

We built a microkinetic model of the formation of side products during sugar conversion to platform chemical. This project was in collaboration with industrial partners from the CatchBio Consortium formed by several universities and industries in the Netherlands.

We have gained insights in the catalytic formation of acrylates from CO2 in collaboration with Evonik industries.

Teaching assistant

Worcester Polytechnic Institute, USA

June 2012 - August 2014

Taught fluid mechanics, Heat transfer, mass transfer, undergraduate courses averaging 80 students per semester.

Taught postgraduate courses on kinetic and reactor design and advanced thermodynamics.

Research assistant

Worcester Polytechnic Institute, USA

June 2010 - August 2010

Modeling of metal oxides to identify how they can better act as catalysts and catalyst supports.

Assistant Professor

University of Carabobo, Venezuela

January 2002 - August 2009

Taught fluid mechanics, heat transfer, mass transfer and Unit operation laboratory.

Head of the unit operation laboratory

Member of the Academic Audit Commision and the Curriculum Evaluation Committee. I was an advisor on matters related to curriculum and instructional materials. We started the implementation of the european methodology TUNING for the evaluation and redesign of degree programmes

Advisor of more than 30 undergraduates final projects. These are final year research projects in the university laboratories or in collaboration with industrial partners.

Instructor Professor

University of Carabobo, Venezuela

November 2001 - September 2006

Taught Transport phenomena and unit operation courses and laboratory averaging 90 student per semester

Coordinator of the heat transfer course.

Production Supervisor

Bimbo de Venezuela, Venezuela

October 2000 - October 2001

Supervising production process and quality control programs. Analyzing inventory and supply needs. Hiring, training and coaching production workers.

Teaching Assistant

University of Carabobo, Venezuela

September 1998 - September 2000

Assistant at the unit operation laboratory. Responsible for training of students in equipment usage and training. Grading of laboratory reports .


Worcester Polytechnic Institute (2014)

PhD Chemicel Engineering

Dissertation: “Catalysis and Photocatalysis over TiO2 Surfaces Detailed from First Principles”

Advisor: N. Aaron Deskins

University of Carabobo (September 2007 - May 2009)

Coursework completed for a MSc. on Computer Science

Focus on numerical methods and scientific computing

University of Carabobo (2000)

BSc. Chemical Engineering

Five years baccalaureate program


  1. Garcia, J. C., Nolan, M. and Deskins N. A. (2015). The Nature of Interfaces and Charge Trapping Sites in Photocatalytic Mixed-phase TiO2 from First Principles Modeling. The Journal of Chemical Physics, 142(2), 024708. doi:10.1063/1.4905122
  2. Wang, Z.; Garcia, J. C.; Deskins, N.; Lyubinetsky, I.. (2015). Ability of TiO2(110) Surface to Be Fully Hydroxylated and Fully Reduced. Physical Review B, 92, 081402. doi:10.1103/PhysRevB.92.081402
  3. Yoon, Y., Du, Y., Garcia, J. C., Zhu, Z., Wang, Z.-T., Petrik, N. G., Lyubinetsky, I. (2014). Anticorrelation between Surface and Subsurface Point Defects and the Impact on the Redox Chemistry of TiO2 (110). Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry, 16(2), 313-321 doi:10.1002/cphc.201402599
  4. Garcia, J. C., and Deskins, N. A. (2012). Detailing Ionosorption over TiO2, ZrO2, and HfO2 from First Principles. The Journal of Physical Chemistry C, 116(31), 16573–16581. doi:10.1021/jp3043285
  5. Garcia, J. C., Bareño, J., Yan J., Chen G., Hauser A., Croy J. R., Iddir H. Surface Structure, Morphology and Stability of Li(Ni1/3Mn1/3Co1/3)O2 Cathode Material. The Journal of Physical Chemistry C, (accepted)


APS March meeeting 2017

New Orleans, USA

Surface Structure, Morphology and Stability of Li(Ni1/3Mn1/3Co1/3)O2 Cathode Material

Sustainable Acrylate Manufacturing Meeting 2015

Evonik Industries, Germany

Computational assessment of catalytic acrylates formation

CatchBio User Committee Meeting 2014

Lunteren, Netherlands

Mechanism of formation of humins during sugar conversion to platform chemicals

AIChE annual meeting 2013

San Francisco, CA

Using DFT+U for modelling TiO2 photocatalysis.

Simulation of Au nanoparticles deposited on metal oxide support.

AIChE annual meeting 2012

Pittsburgh, PA

First Principles Modeling of TiO2 Rutile/Anatase Interfaces.

New England Catalysis Society Fall Meeting 2012

Worcester MA

Simulation of Au nanoparticles deposited on metal oxide support.

Catalysis Gordon Research Conference 2012

New London, NH

TiO2 mixed phases catalyst band offset calculation by first principle (poster)

New England Ctalysis Society Spring Meeting 2011

Worcester, MA

Reactivity of mixed phase TiO2 catalysts. (poster)

Profesional Training

CAMD Summer School (2012)

Electronic Structure Theory and Materials Design

Denmark Technical University, August 11-17, 2012

An introduction to density functional theory with particular emphasis on practical methodology, implementation aspects and extensions beyond the standard DFT formalism.

University Teaching Certificate (2003)

University of Carabobo, Venezuela.

One year program equivalent to 18 graduate credit units. It is a mandatory certificate for university and college professors in Venezuela to demonstrate superior competence and experience for teaching. It is focused on the development of the ability to use a variety of instructional strategies to promote student learning, and to evaluate student performance.


  1. AICHE Travel Award of the Catalysis and Reaction Engineering Division. 2012
  2. The American Institute of Chemist Graduate Student Award. 2012
  3. University of Carabobo Graduate Scholarship. 2009-2010
  4. Honorable mention for outstanding undergraduate thesis. 2000


  • English: fluent
  • Spanish: native language