Kimika Teorikoa Lab

Here we are, the moment we’ve all been waiting for.
📢 Registration & Abstract Submission Now Open!
Register before 15 March 2026 to secure the early bird fee!
📅 Abstract submission is open until 31 May 2026.
Find all details here: dft2026.com
#DFT2026

Fresh news! 📷 Registration & Abstract Submission for #DFT2026 Now Open!
Register before 15 March 2026 to secure the early bird fee!
Abstract submission is open until 31 May 2026.
Find all details here:
dft2026.com

Excited to share a fantastic set of sessions coming up at the MDDB Conference:

Day 1: Large-scale MD simulations
Day 2: MD kinetics and free energy / Industrial applications of MD
Day 3: Innovative applications of MD to biological systems

Explore more and register at ➡️ mddbr.eu/conference/

#MDDB

Check out this piece on the latest collaborative work by Elisa Jiménez Izal, Txema Mercero and Ramón Bergua from our lab
@dipcehu.bsky.social
@ehu.eus

🧑‍🎓We have a new PhD!!!! 🥳
Congrats to the great Antonio Cebreiro, who today defended his PhD, supervised by David Casanova

@dipcehu.bsky.social

Check out our latest, where we investigate the molecular origin of differences between Lys and Arg and their roles in biomolecular #condensates

@dipcehu.bsky.social

www.biorxiv.org/content/10.1...

YouTube video by Donostia International Physics Center Multiscale modelling of liquid-liquid and liquid-solid transitions in biomolecular condensates

Last week, we were lucky to have Jorge Reñé Espinosa from
@ucm.es visiting us at UPV-EHU and @dipcehu.bsky.social

If you missed his talk, here is the recording for your delight 👇
www.youtube.com/watch?v=ibsJ...

Happening in ~1 hour 👇

Pruned-ADAPT-VQE: Compacting Molecular Ansätze by Removing Irrelevant Operators The adaptive derivative-assembled problem-tailored variational quantum eigensolver (ADAPT-VQE) is one of the most widely used algorithms for electronic structure calculations in quantum computers. It adaptively selects operators based on their gradient, constructing ansätze that continuously evolve to match the energy landscape, helping avoid local traps and barren plateaus. However, this flexibility in reoptimization can lead to the inclusion of redundant or inefficient operators that have almost zero parameter value, barely contributing to the ansatz. We identify three phenomena responsible for the appearance of these operators: poor operator selection, operator reordering, and fading operators. In this work, we propose an automated, cost-free refinement method that removes unnecessary operators from the ansatz without disrupting convergence. Our approach evaluates each operator after ADAPT-VQE optimization by using a function that considers both its parameter value and position in the ansatz, striking a balance between eliminating low-coefficient operators while preserving the natural reduction of coefficients as the ansatz grows. Additionally, a dynamic threshold based on the parameters of recent operators enables efficient convergence. We apply this method to several molecular systems and find that it reduces ansatz size and accelerates convergence, particularly in cases with flat energy landscapes. The refinement process incurs, at most, a small additional computational cost and consistently improves or maintains ADAPT-VQE performance.

Check out the latest by David Casanova and co-workers

@dipcehu.bsky.social

*Pruned-ADAPT-VQE: Compacting Molecular Ansätze by Removing Irrelevant Operators*

Now available at JCTC

pubs.acs.org/doi/full/10....

Join our Cloud HD Video Meeting Zoom is the leader in modern enterprise cloud communications.

Condensate aficionados, this week, do not miss Jorge Reñe Espinosa's talk at @dipcehu.bsky.social

Friday 26 September: 12:00 PM CET

Zoom: dipc-org.zoom.us/j/97796482927
YouTube: youtube.com/live/ibsJcLv...

Eduard Matito and Mario Piris from our lab presenting their recent work at QVEST2025 at Schloss Ringberg
@dipcehu.bsky.social
@ehu.eus

Programa definitivo de Naukas Bilbao 15º Aniversario - Naukas Programa definitivo Naukas Bilbao 15 Aniversario (19 al 21 septiembre 2025)

¿Alguien en Bilbao hoy (sábado 20 de septiembre)?

No perderse la charla de la maravillosa @elirezabal.bsky.social 😍 (@theochemehu.bsky.social, @dipcehu.bsky.social) en @naukas.bsky.social #NAUKAS2025

⏰11:30 a 11:40 – 💫Elixabete Rezabal💫 – ¿Hueles vibraciones? 👃📳

naukas.com/2025/09/12/p...

Today #DIPCseminars 👇

📌 Kimika Teorikoa Seminar: Number of Bonds in Diatomic Molecules from Excited State Potential Energy Curves
👩‍🔬 Ishita Bhattacharjee, DIPC
🗓️ Sep 19, 10:00
🏫 DIPC Josebe Olarra Seminar Room

We are hiring, please RT! Lab manager in the #HEALIKICK #H2020 #HorizonEU project, responsible for biological sample processing and general lab aspects. Biotechnology, Biomedical engineering, Biomedicine or similar. @biogipuzkoa @Ikerbasque. More info & apply until 15/10 👉https://bit.ly/46tSKUl

Happening next week!

Our 23-September, special edition webinar will feature talks on topoisomerase inhibition, transmembrane signalling and membrane multilamellarity

Register here ➡️bioexcel.eu/ion8

Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT Noncovalent interactions (NCIs) are fundamental to the structure, stability, and function of proteins. These interactions form complex networks that control how different protein regions relate to eac...

Out in its final form
pubs.acs.org/doi/10.1021/...

📣 @xabierjota.bsky.social and I are looking for candidates for a fully funded PhD position at UPV / EHU to study intrinsically disordered proteins using molecular simulations and computational chemistry calculations
👩‍🔬🧑‍🔬

📅 Deadline: October 1st

👇 Details below, please RT

A New Class of Diarylethene Compounds that Exhibit Turn‐On Emission: From Aggregation‐Induced Emission to Anti‐Kasha Emission A new class of diarylethene compounds containing backbone phosphine oxide groups are reported, exhibiting turn-on aggregation-induced emission. Side chain functionalization enabled emission color tun...

Check out the last collaborative effort by David Casanova and Claire Tonnelé from our laboratory
@dipcehu.bsky.social

advanced.onlinelibrary.wiley.com/doi/10.1002/...

Group picture in the last day of the 25th Anniversary Workshop of the TCCM Master ⚗️ 💻
Congratulations to the organisers and big thanks to all the participants for coming to Donostia-San Sebastián 👏👏👏👏

Y aquí va la distribución completa de proyectos:
- 2/3 partes de los proyectos tienen 50.000€ o menos por año. Esto no cambia.
- La financiación media por proyecto baja ligeramente (2%) respecto al PID2023.
- El porcentaje de éxito cae al 46% (49% en el PID2023).

La ciencia en España se estanca. 😕

Today #DIPCseminars 👇

📌 Seminar-I of internships students at DIPC
🗓️ July 30, 10:00
🏫 DIPC Josebe Olarra Seminar Room

"The Theoretical Chemistry and Computational Modeling (TCCM): 25 years promoting excellence" workshop is already underway! It will be held from July 28 to 30 at Miramar Palace (Donostia / San Sebastián)
https://tccm25.dipc.org/
@uik-eus.bsky.social

Crossover in Aromatic Amino Acid Interaction Strength: Tyrosine vs. Phenylalanine in Biomolecular Condensates Biomolecular condensates often form through the self-assembly of disordered proteins with low-complexity sequences. In these polypeptides, the aromatic amino acids phenylalanine and tyrosine act as ke...

Check out the updated version of our preprint "Crossover in Aromatic Amino Acid Interaction Strength: Tyrosine vs. Phenylalanine in Biomolecular Condensates", with @xabierjota.bsky.social
@dipcehu.bsky.social

www.biorxiv.org/content/10.1...

We've got a new PhD!👏👏

Today, David Silva Brea defended his #PhD thesis 'Aluminium modulation of the dynamics of short disordered peptides', carried out under the supervision of Xabier López (DIPC) and David de Sancho (DIPC) 

Zorionak David! 🥳

Atomistic Mechanism of Perovskite Grain Boundary Healing by Halide Doping: Machine Learning and Ab Initio Analyses Facile methods of materials fabrication create polycrystalline structures and introduce grain boundary (GB) and other defects that influence performance. Focusing on a typical GB in a popular all-inorganic metal halide perovskite, we combine ab initio and machine learning tools to study the evolution of the GB structural and electronic properties in a halide-rich environment on a nanosecond time scale. We demonstrate that separately, the GB and halide dopant introduce midgap electron and hole trap states. However, the chemical driving force and low barriers allow dopant diffusion to the GB region, resulting in self-passivation of the extended and point defects. Every few tens or hundreds of picoseconds, the halide dopant hops, perturbing geometric and electronic structure and giving rise to trap states within the bandgap. This lasts only transiently, a few picoseconds. Halide doping makes the GB more structurally sound compared to the undoped GB, which exhibits long, 100 ps regions of structural instability and persistent trap states. The transient trap states originate from jammed structures in sub-boundary regions, while unfavorable conformations directly at the GB have sufficient space to relax. Most of the time, the doped GB contains no midgap traps while separating electrons and holes and assisting in exciton dissociation. The demonstrated self-healing of perovskite GBs under halide-rich conditions provides an efficient strategy for improving material properties. The detailed atomistic analysis, obtained with the help of modern machine learning tools, assists in resolving conflicting statements regarding the influence of perovskite GBs on material performance and provides valuable insights into the unusual properties of these important materials.

Check out the latest collaborative effort by David Casanova
@dipcehu.bsky.social

Atomistic Mechanism of Perovskite Grain Boundary Healing by Halide Doping: Machine Learning and Ab Initio Analyses | Chemistry of Materials pubs.acs.org/doi/10.1021/...

State-Interaction Approach for g-Matrix Calculations in TDDFT: Ground-Excited State Couplings and beyond First-Order Spin–Orbit Effects We introduce a state-interaction approach for computing g-matrices within time-dependent density functional theory (TDDFT) and the Tamm–Dancoff approximation (TDA), applied here for the first time. Th...

Check out the latest by Antonio Cebreiro and David Casanova
@dipcehu.bsky.social

State-Interaction Approach for g-Matrix Calculations in TDDFT: Ground-Excited State Couplings and beyond First-Order Spin–Orbit Effects | Journal of Chemical Theory and Computation pubs.acs.org/doi/full/10....

And yet another round of (mostly adoptive) Basque theoretical chemists at #watoc2025

And more of our group members at the #Watoc2025 poster sessions

Mario Piris from our lab presenting his work at #watoc2025

@dipcehu.bsky.social

Full house at Eduard Matito's talk today in #WATOC2025

@dipcehu.bsky.social