Theoretical Chemistry and Materials Science Consultant

Technical Consultant #2304


  • Theoretical and computational methods: DFT, TDDFT, Ab Initio molecular dynamics, the car-parrinello algorithm, Pseudopotential planewave density functional theory, DFT-based thermodynamic modeling,
  • Constrained molecular dynamics, QM/MM method, CASSCF, CCSD(T).
  • Programming: FORTRAN 77/90/95, C/C++, Python, R, and parallel computing.
  • Scientific software: NWChem(Contributor), Gaussian, ONETEP, ORCA, ABINIT, QMCpack, GaussView, Viewer Pro, VMD, GopenMol, Origin, and LabVIEW.


Undisclosed University, Research Associate, 2014 - Present

  • Software development: Wave function in DFT embedding.
  • Computer aided molecular design of materials for the world's first room temperature maser.
  • Informal mentoring Ph.D. student.

Scientific Programmer and Senior Research Associate, 2014

  • Software optimization

Vrije Universiteit, Brussel, Brussels, Belgium, Research Fellow, 2009 - 2014

  • Conceived and created projects successfully funded by NSF-IRFP, BAEF and VUB - awards in excess of $170,000 (Euro).
  • Created the only model describing metal hydrolysis cooperativity and applied this method to create accurate 1st principles concentration-pH phase diagram for aqueous metals.
  • Discovered that changes in solvent coordination number strongly influence electron-transfer reactions.
  • Clarified the mechanism by which electron attachment induces DNA damage.

Universite de Bruxelles,Brussels, Belgium, Postdoctoral Researcher, 2009

  • Theoretical calculations led to accurate interpretation of NMR data surrounding Ru(II) based cancer therapies.

University of California, San Diego, La Jolla, CA, Graduate Student, 2002 - 2008

  • First Principles simulation of aqueous Ca2+, Al3+, Fe3+, AlOH2+, FeOH2+, and CaCl2 leading to the following contributions.
  • Robust explanation of trends in extended hydration structure.
  • Simulated highly accurate X-Ray Absorption Fine Structure (XAFS) spectra for aqueous metal systems.
  • Developed a Hartree Fock solver under the supervision of Dr. Eric Bylaska at PNNL, Richland, Washington.
  • System administrator for group's beowulf class supercomputer.
  • Informal mentoring of students.

Missouri State University, Springfield, MO, Graduate Student, 2000-2002

  • Designed and constructed a computer controlled electrodeposition cell to fabricate films.
  • Produced quantitative data characterizing these films via surface profiler, current-voltage measurements, X-Ray diffraction and electron microscopy.

Undergraduate Research Assistant, 1999 - 2000

  • Optical Absorption measurements on metal Chloride solutions.
  • XAFS measurements on metal Chloride solutions.


Imperial College London, 2015 - 2016

  • Lecturer for MSE 101: Mathematics and Computing.
  • Designed and delivered two lectures: Fundamental Concepts of Vectors and Fundamental Concepts of Error Analysis.
  • Lecturer for Introduction to Matlab (MSE Matlab Summer Course)

University of California, San Diego, Teaching Assistant, 52003 - 2004

  • Chemistry 131, Physical Chemistry
  • Developed lesson plan for study groups.
  • Individual tutoring
  • Grading and assessment
  • Lab instructor for Chemistry 105A and 105B, Physical Chemistry Laboratory Methods
  • Supervising lab students
  • Managing equipment
  • Ensuring proper functioning and safety of equipment

Lab Instructor, 2002 - 2003

  • Chemistry 6BL, General Chemistry
  • Developing and delivering clear lectures
  • Managing multiple groups working independently
  • Ensuring safe practices are followed
  • Management of materials and waste

Missouri State University, Springfield, MO, 1998 - 2002

Lab Instructor, 2001 - 2002

  • Physics 352, Electronic Circuit Design
  • Developing and delivering clear lectures
  • Managing numerous small groups
  • Ensuring safe practices are followed
  • Cataloguing and managing lab equipment

Lab Instructor, 2000 - 2001

  • Lab instructor for Physics 203 and 204, foundations of Physics I
  • Developing and delivering clear lectures
  • Managing independent groups
  • Adapting to groups working on different projects
  • Cataloguing and managing lab equipment

Assistant, 1998 - 1999

  • Grader for General Physics 203 and 204, Foundations of Physics I
  • Grading and recording homework
  • Providing timely and useful feedback

Honors & Publications


Focused Studies

  • Structure and Dynamics of solvated highly charged metal ions
  • Electrodeposition and Characterization of copper Oxide Thin Films
  • Optical spectroscopy and X-Ray Absorption of aqueous metal chloride solutions


  • French; conversation, writing, reading

Academic and Professional Affiliations

  • Organizer of the European Theoretical Spectroscopy Facility - Young Researchers' London
  • Reviewer for the Journal of Physical Chemistry
  • Member of the American Chemical Society
  • Member of the European Association of Geochemistry


  • Shortlisted for the Armourers & Brasiers Materials Science Venture Prize
  • Invited oral presentation "A theoretical study on alternative materials for the room temperature maser", Thomas Young Centre, London, UK
  • Invited oral presentation "Assessing the Chemical Reactivity of Solvated Ions Using Density Functional Theory", ICAMS Mini-Symposium on Atomostic Modelling of Reactive Interfaces between Liquids and Solids, Interdisciplinary Centre For Advanced Materials Simulation (ICAMS) Ruhr-Unitersitat Bochum, Germany.
  • Awarded the Vrije Universiteit Brussel postdoctoral Fellowship.
  • Research Highlighted on the Science News website.
  • Research Highlighted on the News Website
  • Co-authored article listed number 6 of the "Top 25 Hottest Articles" of Geochimica et Cosmochimica Acta
  • Awarded a fellowship from the NSF-International Research Fellowship Program.
  • Cover of the Journal of Physical Chemistry
  • Awarded a fellowship from the BAEF.


  • Vrije Universiteit Brussel postdoctoral Fellowship
  • National Science Foundation
  • Belgian American Educational Foundation


  • Author and Co-Author of numerous writings in peer reviewed journals, and educational text - Presenter, and Conferences.


  • Ph.D. Chemistry University of California, San Diego, La Jolla, CA
  • M.S. Materials Science, Missouri State University, Springfield, MO
  • B.S. Physics (with Minor-Mathematics), Missouri State University, Springfield, MO
Save Resume #2304
to Contact Form?

You must first click "Yes" to save this resume

Submit Request

You have no Saved Resumes

Add resumes within our various Ares of Expertise by clicking "Add Resume(s)" below.

Add Resume(s)