Diego Ontiveros

I'm a

About

Computational Chemist

Computational chemistry researcher at the University of Barcelona.

  • Website: diegonti.github.io
  • Phone: +34 934 03 72 11
  • City: Barcelona, Spain
  • Degree: Master
  • Email: diegonti.doc@gmail.com

I hold a degree in Chemistry from the University of Barcelona, and I further expanded my knowledge by completing a master's degree in Computational Modeling. My research experience primarily focuses on projects involving the computational study of materials and their application as photocatalysts. I possess extensive programming skills, enabling me to optimize and automate calculation processes and result analysis through Python scripts. I am a dedicated individual, eager to learn, collaborate, and continually improve. I am organized, ambitious, and capable of working both independently and as part of a team. My passion lies in computational chemistry, which I aim to pursue in the coming years, as well as in the field of scientific outreach. Alongside my scientific pursuits, I collect vinyl records, where each album's unique art and sound captivate me. Additionally, I use Blender to craft captivating 3D figures, allowing me to blend my scientific and creative interests seamlessly.

Facts

Articles Published in scientific journals

Citations in Google Scholar

Distinctions in undergraduate and master's courses

0

Hours searching for bugs

Skills

Python 100%
Fortran 85%
HTML/CSS 60%
DFT 100%
GIMP 80%
Blender 65%

Resume

Education

PhD in Computational Chemistry

2023 - Present

University of Barcelona, Barcelona

On the study of MXenes as photoactive materials for water splitting. Supervised by Francesc Viñes and Carme Sousa.

Master's Degree in Atomistic and Multiscale Computational Modelling

2022 - 2023
Grade: 9.3/10

University of Barcelona, Barcelona

Distinctions in Statistical Mechanics, Molecular Modelling, Electronic Structure, Electronic Structure in Solids, Nanomaterial and Surfaces Modelling.

Bachelor's Degree in Chemistry

2018 - 2022
Grade: 8.4/10

University of Barcelona, Barcelona

Distinctions in Physics I, Inorganic Basic Lab, Organic Chemistry I, Organic Chemistry III, Structural and Spectroscopic Organic Chemistry, Final Degree Thesis.

Science Dissemination

  • Química Computacional: Más Allá del Laboratorio. Video. 2024.
  • Paper summary: Bandgap Engineering of MXene Compounds. Video. 2024.
  • IQTC Talks to secondary school students. 2024.

Publications

  • Exploring the Photoactive Properties of Promising MXenes for Water Splitting — D. Ontiveros, F. Viñes, C. Sousa. J. Mater. Chem. A, 2025, Advance Article. DOI: 10.1039/D4TA06852A
  • Tuning MXenes Towards Their Use in Photocatalytic Water Splitting — D. Ontiveros, S. Vela, F. Viñes, C. Sousa. Energy Environ. Mater., 2024, 7, e12774. DOI: 10.1002/eem2.12774
  • Bandgap Engineering of MXene Compounds for Water Splitting — D. Ontiveros, F. Viñes, C. Sousa. J. Mater. Chem. A, 2023, 11, 13754–13764. DOI: 10.1039/D3TA01933K

Professional Experience

PREDOCS-UB PhD Researcher

2024 - Present

University of Barcelona, Barcelona

  • Study the applications of MXenes as photocatalysts for water splitting.
  • Develop Python scripts to automatize the work.
  • Use Machine Learning models to predict semiconducting properties.

Scientific Monitor

2023 - 2024

Smart Barcelona, Barcelona

  • Ocasional scientific monitor in workshops for children aged 6 to 14.
  • Explain complex scientific ideas to children in a captivating and comprehensible way.
  • Planning and preparing materials, schedules, and lesson plans for workshops.

Educational Support Teacher

2018-2020 and 2022

Programa Èxit, Consorci d'Educació, Barcelona

  • School reinforcement for groups of Secondary Education students.
  • Follow-up meetings with the students' tutors and trimestral reports.
  • Effective classroom management to provide optimal learning.
  • Aula ExE training sessions.

Congresses

  • Oral Presentation — EUROMXENE Congress, Valencia, 2024.
  • Poster — IQTC/QTMC Meeting 2023, UB, 2023.
  • Flash Oral Presentation + Poster — 8th International Conference on Semiconductor Photochemistry (SP8), Strasbourg, 2023. Awarded the best flash oral presentation
  • Poster — Masterquímica XVIII, Comisión de Dinamización Lingüística, UB, 2023.

  To download full CV: eng | esp | cat

Projects

Here, I'd like to showcase some of my projects, predominantly centered around computational chemistry, where I employ Python and Fortran for scientific computations and process automation. Yet, you can still find projects of a more personal nature. Furthermore, you may notice that the striking 3D headers for many of these projects were artfully crafted using Blender.

  • All
  • Research
  • Comp Chem
  • Random
VASP-MXenes

Python scripts developed to streamline and automate various tasks when working with MXenes in VASP and AIMS programs. They facilitate the process by enabling batch operations for generating, submitting, and analyzing calculations, not just one by one (boring) but in large number of cases at the same time.

Molecular Modelling

Fortran90 programs developed on my Molecular Modelling master course to study the molecular dynamics of a gas and the 2D Ising model via Monte Carlo methods. Contains also Pyhton scripts to analyze the results, and some results examples.

Scientific Computing

Repository with all the practical sessions problems of my Science Computing master course. Exploring how mathematical models and theories can be discretized and solved using computer programs. There's also an advanced Final Project that utilizes Monte Carlo simulations to compute HeNLi+ clusters energy.

Electronic Structure

Repository with the Python codes developed and used in the Electronic Structure master course. Centered in the use of quantum mechanics to calculate electronic properties, culminating with the RHF code for diatomic molecules.

MXenes Poster

Simple web where you can find my posters about MXenes in photocatalysis, and related papers and code.

Musical Bingo

Simple web that generates musical bingo cards for a specified format. It was developed using Flask and runs a Python script in the backend. The repo is available here.

Quantum Dynamics

Python program, optimized with Numba, developed for my Quantum Dynamics master course. The script propagates a quantum wavepacket under a specified potential.

Molecular Dynamics Parallel

Fortran90 program parallelized with MPI that simulates the molecular dynamics of a Lennard-Jones liquid. Contains also Python scripts to analyze the results (also parallelized). This was part of a group project for my Advanced Computer Tools master course.

Neural Network

Simple Neural Network made in Python from scratch, following the videos of TheCodingTrain.

Physics Simulations

Simple Python scripts that simulate various physics scenarios using PyGame.

Silly Games

Simple recreation of basic and popular games with PyGame.

Vinyl Record Collection

Aside my passion for chemistry, I've been collecting vinyl records since I was 18, which I also consider a (personal) project. While my favorite music genre would be progressive or symphonic rock, I enjoy a little bit of everything. In Discogs I have all my records registered.

MXenes Database

A MXene database containing structural and bandgap information of more than 4000 MXene structues. Resulting from the data generated from my JMCA and EEM papers.

MXgap

MXgap is a computational tool designed to streamline electronic structure calculations for MXenes using hybrid functionals like PBE0. By employing Machine Learning (ML) models, mxgap predicts the PBE0 bandgap based on features extracted from a PBE calculation.

News

Find here some of the latest news about my research journey. Publications, posters, congresses... And more!

27/04/2024

My second paper publised in EEM! Where we screen >4000 MXenes for their photocatalytic properties, finding 9 more Sc- and Y- based cases for water splitting photocatalysis.

19/09/2023

The poster on MXenes for photocatalytic water splitting is recycled for the IQTC Meeting 2023. Great reunion with everybody!

12/09/2023

Just presented my poster and flash presentation at the SP8 congress in Strasbourg. My first congress, and to top it, I was awarded with the best flash communication!

21/07/2023

Master finished! Just presented my master thesis on tuning MXenes for green H2 generation. I will celebrate this afternoon with my friends at the Barbenheimer premiere!

24/05/2023

My first article was published in JMCA! Here we engineer the bandgap of O-terminated MXenes to find Zr2CO2 as suitable for the water splitting photocatalysis.

...

See more

Contact

Location:

Carrer de Martí i Franquès, 1-11, 08028 Barcelona

Call:

+34 934 03 72 11

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