William Bro-Jørgensen

Background

About

An accomplished PhD holder in Computational Chemistry and Nanoscience, with significant expertise in the utilization and application of multiple quantum chemical programs, such as SIESTA, Gaussian, GPAW, and LAMMPS. I am a passionate advocate of open-source software and have consistently contributed to such projects, fostering collaboration and innovation. Despite my affinity for running a Pi-hole at home (to my wife's chagrin), my devotion to technology, programming, and scientific research remains unwavering.

Work Experience

System Administrator, ioChem-BD
Mar, 2020 - Aug, 20244 years 5 months
As part of my PhD, we had no central data repository solution for book-keeping all our quantum chemical calculations. To solve this, I setup and managed an instance of the open source data repository called ioChemBD (https://www.iochem-bd.org/). Furthermore, I contributed a feature to support one of the quantum chemical programs that we used.
- Contributed support for a missing quantum chemical program (SIESTA)
- Uses PostgreSQL as database
Supervisor, Supervision of bachelor and masters students
Feb, 2019 - Aug, 20245 years 6 months
Starting from the initial idea to co-supervising and managing the project from start to finish, I have supervised multiple bachelor and master students
Projects include:
- Using self-supervised deep learning models to automatically classify single-molecule experiment traces
- Investigating thermal properties of molecules using simple, physical models
- XXX ARIMA modelling for speeding up molecular dynamics calculations
- Predicting electronic structure of molecules with graph neural networks using only a string representation
Contributor, Contribution to several open-source softwares
- Present
Through the course of my PhD, I have had to develop for multiple different quantum chemical programs. Sometimes because of missing features, other times due to bugs.
- Atomic Simulation Environment (https://wiki.fysik.dtu.dk/ase/)
- GPAW (https://wiki.fysik.dtu.dk/gpaw/)
- LAMMPS (https://www.lammps.org/)
- SIESTA (https://siesta-project.org/siesta/)
Substitute Teacher, Holmebækskolen
Jan, 2013 - Jun, 20152 years 5 months
I've been a substitute teacher after high school XXX

Projects Experience

NanoBreakVis
May, 2023 - Jun, 20231 month
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- allowed me to dip my toes into frontend
- something about some kind of database XXX?

Skills

Programming Languages
Python

Rust

C++

Fortran

Education

Computational chemistry and nanoscience (On-going), Combined Msc and PhD program, University of Copenhagen
Feb, 2019 - Aug, 2024
Chemistry, Bachelor of Science, University of Copenhagen
Sep, 2015 - Feb, 2019
, High School, Køge Gymnasium
Jun, 2013 - Aug, 2010

Awards

EliteForsk-rejsestipendie (200.000 DKK) , Uddannelses- og Forskningsministeriet
Awarded on: Feb 20, 2023
Using the award funds, I had the opportunity to join Alán Aspuru-Guzik's research team in Toronto, Canada. Our research focused on exploring the potential of generative AI in suggesting impactful molecules for thermoelectric applications.
Award for best bachelor project 2018 (2000 DKK) , The Danish Chemical Society: Division of Theoretical Chemistry
Awarded on: Oct 30, 2018

Volunteer Work

Instructor, Din Camp
Jun, 2021 - Jul, 2021
As an Instructor at Din Camp, I was responsible for overseeing and ensuring the well-being of children during a week-long camping experience.

Publications

Trusting our Machines: Validating Machine Learning Models in Single-Molecule Transport Experiments , Chemical Society Reviews
Published on: Jun 10, 2022
Authors: William Bro-Jørgensen, Joseph M. Hamill, Rasmus Bro, and Gemma C. Solomon
Citations: 2
In my field of study, single molecule transport studies, there is a lot of experimentalist tinkering with the use of machine learning to analyze their experiments. The problem is that they have not been trained in using them correctly. So this Tutorial Review set out to help with that byproviding guidelines on what to do and showing examples of what could go wrong if they were not followed.
Quantification of the Helicality of Helical Molecular Orbitals , The Journal of Physical Chemistry A
Published on: Sep 07, 2021
Authors: William Bro-Jørgensen, Marc H. Garner, and Gemma C. Solomon
Citations: 8
Helical molecular orbitals are an intriguing phenomena to many chemists for a variety of reasons. Despite this, there did not exist a way to answer the question of 'How helical is my helix?'. In this paper, we develop and test a method that can answer that exact question.
Understanding Current Density in Molecules Using Molecular Orbitals , ChemRxiv
Published on: Mar 17, 2022
Authors: William Bro-Jørgensen, and Gemma C. Solomon
Through the use of molecular orbitals, we try to build an understanding of current density through single molecules. As part of this investigation, we had a bottleneck in the part of our Python code that calculated gradients. Therefore, I ported it to Rust to make better use of SIMD, parallelism, and the speed of a compiled language.
Reverse Bond-Length Alternation in Cumulenes: Candidates for Increasing Electronic Transmission with Length , The Journal of Physical Chemistry C
Published on: Aug 01, 2018
Authors: Marc H. Garner, William Bro-Jørgensen, Pernille D. Pedersen, and Gemma C. Solomon
Citations: 60
Visualizing and comparing quantum interference in the π-system and σ-system of organic molecules , The Journal of Chemical Physics
Published on: Feb 22, 2023
Authors: Ning Cao, William Bro-Jørgensen, Xiaohong Zheng, and Gemma C. Solomon
Three Distinct Torsion Profiles of Electronic Transmission through Linear Carbon Wires , The Journal of Physical Chemistry C
Published on: Aug 03, 2020
Authors: Marc H. Garner, William Bro-Jørgensen, and Gemma C. Solomon
Citations: 28

Interests

Sports
Reading
Open Source

References

Gemma C. Solomon, Professor at University of Copenhagen
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