Theoretical Chemistry and Materials Science Consultant

Expertise

• 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.

Experience

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.

Educator

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

Credentials

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

Languages

• 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

Awards

• 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.

Grants

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

Publications

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

Education

• 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