Elizabeth Decolvenaere Email & Phone Number

New York, Ny, Us

New York, New York, Us

- In-house "quantum chemical engineer", helping teams across the company find the right quantum-chemical solutions to their problems in machine learning, drug discovery, and force field development- Developed and manages a high-throughput engine for running millions of quantum chemical calculations using multiple different QC engines across a large, multi-site, heterogenous CPU and GPU fleet with minimal human intervention- Force field developer with a focus on next-generation hybrid ML-MM force fields, many-body effects, and unprecedented levels of accuracy to body quantum chemical and condensed-phase references- Mentors and manags junior research scientists on the force fields team

Santa Barbara, Ca, Us

Santa Barbara, Ca, Us

- Characterized a previously unexplained mechanism of magnetic resiliency in the Mn/FeRu$_2$Sn Heusler system by examining the mutual influence of magnetic and chemical ordering- Extended the CASM open-source software package to simulate and fit both discrete and continuous magnetic degrees-of-freedom- Resolved a fundamental disagreement between \textit{ab-initio} and experimental models of the Co/Pt system using machine learning, statistical mechanics techniques, and high-throughput ab-initio calculations- Developed a new method to parameterize cluster expansion Hamiltonians using experimental observables and select a suitably sparse set of descriptors from a field of hundreds or thousands

Santa Barbara, Ca, Us

- Developed and improved course material for senior-year chemical engineering students with a focus on process control and design.- Engaged with and educated undergraduate students in a laboratory setting, providing assistance and guidance and evaluating student performance and progress.

Albuquerque, Nm, Us

- Planned, constructed, and wrote tooling for the development of a "test set" of reference structures suitable for evaluating the performance of new Density Functional Theory approximations on transition metal binaries- Performed millions of electronic structure calculations, across thousands of crystal structures and a dozen DFT techniques, by developing an extended high-throughput infrastructure, with significant work put towards automatic detection of and recovery from a wide variety of calculation errors- Constructed a new approach to fitting multi-component effective Hamiltonian models of alloys in molecular dynamics simulations using novel machine learning techniques

San Jose, California, Us

- Developed and tested rapid prototyping systems for small-scale production of touch screens and touch pads.

Pasadena, Ca, Us

- Unified simulation and experimental observations of the buckling of vertically-aligned carbon nanotube pillars by applying computer vision techniques to SEM images to produce a density figure-of-merit

Pasadena, Ca, Us

Developed protocols for subcritical water extraction, for use with upstream analysis systems in extraterrestrial rover platforms.

Doctor Of Philosophy (Phd), Chemical Engineering

Bachelor Of Science (Bs), Chemical Engineering

Advanced Regents Diploma, Chemistry