Recent Publications from the Theory Research Interest Group

Condensate-Driven Transcriptional Reprogramming Defines Core Vulnerabilities in Esophageal and Gastric Cancers

L Alvarez-Carrion, AR Tejedor, JA Ardura, V Alonso, C Alonso-Moreno, R Collepardo-Guevara, I Gutierrez-Rojas, C Privat, V Moreno, E Calvo, B Gyorffy, JR Espinosa, A Ocana

(2026)

(doi: 10.64898/2026.02.23.707358)

Electrostatic control of chromatin compaction safeguards against apoptotic DNA release

MFD Spicer, S Wijma, N Schütte, J Huertas, MJ Maristany, JI Pérez López, L Chen, M Alaabo, MK Rosen, R Collepardo-Guevara, DW Gerlich

(2026)

(doi: 10.64898/2026.02.23.707452)

Exploiting the path-integral radius of gyration in open quantum dynamics.

AC Hunt, SC Althorpe

J Chem Phys

(2026)

164

084113

(doi: 10.1063/5.0314385)

Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells

C López, SR Kavanagh, P Benítez, E Saucedo, A Walsh, DO Scanlon, C Cazorla

Chemistry of Materials

(2026)

acs.chemmater.5c03275

(doi: 10.1021/acs.chemmater.5c03275)

A Goldilocks zone of DNA flexibility defines stable yet plastic nucleosomes, tuned by histone chemistry

JI Perez-Lopez, MJ Maristany, SE Farr, J Huertas, R Collepardo-Guevara

(2026)

(doi: 10.64898/2026.02.16.706184)

Exploiting the path-integral radius of gyration in open quantum dynamics

AC Hunt, SC Althorpe

(2026)

Energy landscapes of the water hexamer and octamer for the MB-pol and TIP4P/2005 potentials.

J Hernández-Rojas, F Calvo, DJ Wales

The Journal of chemical physics

(2026)

164

064301

(doi: 10.1063/5.0317247)

DFT Investigation of PFOS Interaction with 4H-SiC: A Feasibility Study for Environmental Sensing Applications

K Sookhak Lari, JJ Brown, A Reinhardt, B Qian, JL Rayner, GB Davis

ACS Omega

(2026)

9950

(doi: 10.1021/acsomega.5c10530)

Determination of Nucleotide–Nucleotide and Nucleotide–Amino Acid Binding Interactions from All-Atom Potential-of-Mean-Force Calculations

A Feito, E Pedraza, E Cuesta, A Castro, A Rey, I Sanchez-Burgos, R Collepardo-Guevara, AR Tejedor, JR Espinosa

ACS Physical Chemistry Au

(2026)

acsphyschemau.5c00120

(doi: 10.1021/acsphyschemau.5c00120)

Visualizing the energy landscape for a molecular dynamics trajectory

V Neuman, PA Wesołowski, KK Bojarski, D Dewan, M Schäffler, P Smardz, DJ Wales

Journal of Chemical Physics

(2026)

164

044112

(doi: 10.1063/5.0310206)

Guidelines for robust and reproducible point defect simulations in crystals

AG Squires, SR Kavanagh, A Walsh, DO Scanlon

Nature Reviews Materials

(2026)

(doi: 10.1038/s41578-025-00879-y)

Spectroscopic Signatures of Structural Disorder and Electron‐Phonon Interactions in Trigonal Selenium Thin Films for Solar Energy Harvesting

RS Nielsen, AG Medaille, A Torrens, O Segura-Blanch, SR Kavanagh, DO Scanlon, A Walsh, E Saucedo, M Placidi, M Dimitrievska

Small methods

(2026)

e01841

(doi: 10.1002/smtd.202501841)

Weak unitary symmetries of open quantum dynamics: beyond quantum master equations

CA Brown, RL Jack, K Macieszczak

New Journal of Physics

(2026)

024505

(doi: 10.1088/1367-2630/ae34da)

Encoding molecular structures in quantum machine learning

C Boy, E Altamura, D Manawadu, I Tavernelli, S Mensa, DJ Wales

Machine Learning: Science and Technology

(2025)

045076

(doi: 10.1088/2632-2153/ae304f)

Cadmium and Zinc‐Doped p‐type Sb2Se3 Single Crystals and Solar Cells

TP Shalvey, TDC Hobson, F Herklotz, R Kaupmees, AA Almushawwah, BG Lewis, CH Don, SR Kavanagh, DO Scanlon, V Dhanak, M Grossberg‐Kuusk, E Lavrov, K Durose, JD Major

Advanced Energy and Sustainability Research

(2025)

e202500386

(doi: 10.1002/aesr.202500386)

When Is Nanoconfined Water Different From Interfacial Water?

XR Advincula, C Schran, A Michaelides

(2025)

Compositional Control of Aging Kinetics in TDP-43 Condensates

NH Espejo, A Feito, I Sanchez-Burgos, A Garaizar, MM Conde, A Rey, E Pedraza, A Castro, R Collepardo-Guevara, AR Tejedor, JR Espinosa

PRX Life

(2025)

043018

(doi: 10.1103/w7g3-6rsd)

How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets.

D Kuryla, F Berger, G Csányi, A Michaelides

Journal of Chemical Physics

(2025)

163

224313

(doi: 10.1063/5.0296997)

Inhibition of IRAK4 by microbial trimethylamine blunts metabolic inflammation and ameliorates glycemic control

J Chilloux, F Brial, A Everard, D Smyth, P Andrikopoulos, L Zhang, H Plovier, A Myridakis, L Hoyles, JM Moreno-Navarrete, JL Luque, V Casagrande, R Menghini, B Ahmetaj-Shala, C Blancher, L Martinez-Gili, S Gencer, JF Fearnside, RH Barton, AL Neves, AR Rothwell, C Gérard, S Calderari, MJ Williamson, JE Fuchs, L Govada, CL Boulangé, S Patel, J Scott, M Thursz, N Chayen, RC Glen, NJ Gooderham, JK Nicholson, M Federici, JM Fernández-Real, D Gauguier, PP Liu, PD Cani, M-E Dumas

Nature Metabolism

(2025)

2531

(doi: 10.1038/s42255-025-01413-8)

Comparison of protein-glycosaminoglycan interactions in ff14sb/GLYCAM06j and CHARMM36m force fields

K Bojarski, P Wesołowski, D Dewan, Ł Dziadek, V Neuman, B Brooks, J Czub, M Zacharias, A Sieradzan, D Wales

(2025)

(doi: 10.26434/chemrxiv-2025-fl9pf)

Topological Ring Currents in Open-Shell Homologues of Clar's Goblet and Triangulene

TK Dickens, RB Mallion

The journal of physical chemistry. A

(2025)

129

11725

(doi: 10.1021/acs.jpca.5c06508)

Monte Carlo methods, 70 years after "Equation of state calculations by fast computing machines" by Nicholas Metropolis, Arianna Rosenbluth, Marshall Rosenbluth, Augusta Teller, and Edward Teller (1953).

EJ Maginn, JI Siepmann, KA Fichthorn, D Frenkel, Y Okamoto, W Krauth, C Filippi

The Journal of Chemical Physics

(2025)

163

210402

(doi: 10.1063/5.0309018)

Multiscale structure of chromatin condensates explains phase separation and material properties.

H Zhou, J Huertas, MJ Maristany, K Russell, JH Hwang, R-W Yao, N Samanta, J Hutchings, R Billur, M Shiozaki, X Zhao, LK Doolittle, BA Gibson, A Soranno, M Riggi, JR Espinosa, Z Yu, E Villa, R Collepardo-Guevara, MK Rosen

Science (New York, N.Y.)

(2025)

390

eadv6588

(doi: 10.1126/science.adv6588)

Global properties of the energy landscape: a testing and training arena for machine learned potentials

V Cărare, FL Thiemann, JD Morrow, DJ Wales, EO Pyzer-Knapp, L Dicks

npj Computational Materials

(2025)

(doi: 10.1038/s41524-025-01878-x)