Recent Publications from the Theory Research Interest Group

Impacts of Quinone Structure on Trade‐Offs Between Redox Potential and CO 2 Binding Strength

JS Taylor, AC Forse, AJW Thom

ChemPhysChem

(2026)

e202500472

(doi: 10.1002/cphc.202500472)

Nucleation Kinetics Reveals a Distinct Biological Function Space of Biomolecular Condensates

L Deck, SN Pacheco, H Ausserwöger, D Frenkel, NA Erkamp, TPJ Knowles

Advanced Science

(2026)

e22585

(doi: 10.1002/advs.202522585)

When Cubic Is Not Isotropic: Phonon-Exciton Decoupling in CuInSnS$_4$ Single Crystals

LK Linke, Y Tomm, X Liu, G Gurieva, DM Tobbens, P Adams, M Calame, RW Crisp, J Boland, S Kavanagh, S Schorr, M Dimitrievska

(2026)

Pushing the experimental resolution boundary in chromatin fibre organisation using multiscale simulations.

J Huertas, M Julia Maristany, JI Perez-Lopez, R Collepardo-Guevara

Current Opinion in Genetics & Development

(2026)

102464

(doi: 10.1016/j.gde.2026.102464)

Breaking the Air–Water Paradigm: Ion Behavior at Hydrophobic Solid–Water Interfaces

XR Advincula, KD Fong, Y Wang, C Schran, M Bonn, A Michaelides, Y Litman

J Am Chem Soc

(2026)

148

12753

(doi: 10.1021/jacs.5c20209)

Modular construction of Jastrow factors for the transcorrelated method

JP Haupt, M-A Filip, EMC Christlmaier, Y Cheng, J Hauskrecht, A Alavi

J Chem Phys

(2026)

164

114107

(doi: 10.1063/5.0315703)

Energy Landscape Analysis of Membrane Proteins Using NMR-Based Hybrid Restraint Potentials.

D Dewan, Y Wang, A De Simone, DJ Wales

J Chem Theory Comput

(2026)

acs.jctc.5c02070

(doi: 10.1021/acs.jctc.5c02070)

Interplay between Local Diffusion, Concentration, and Inter-Protein Alignment Promotes Cross-β-Sheet Transitions at Condensate Interfaces

A Castro, J Luengo-Márquez, AR Tejedor, R Collepardo-Guevara, M Papp, P Arosio, A Ocaña, I Sanchez-Burgos, JR Espinosa

(2026)

(doi: 10.64898/2026.03.05.709844)

From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution

N O'Neill, BX Shi, WC Witt, BI Armstrong, WJ Baldwin, P Raiteri, C Schran, A Michaelides, JD Gale

(2026)

False Metallization in Short-Ranged Machine Learned Interatomic Potentials

IJ Parker, MJ Hoffmann, WJ Baldwin, S Han, S Gupta, KD Fong, A Michaelides, C Schran, S De, G Csányi

(2026)

The Second Gibbs Paradox

D Frenkel

The Journal of chemical physics

(2026)

164

094503

(doi: 10.1063/5.0314217)

Electrostatic control of chromatin compaction safeguards against apoptotic DNA release

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

(2026)

(doi: 10.64898/2026.02.23.707452)

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)

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)

Band-Like Transport and Cation Off-Centring in Ag/Bi-Based Solar Absorbers

Y-T Huang, Y Wang, G Fields, P Cong, Y Wang, JEN Swallow, A Roy, JM Woolley, V Rotaru, M Guc, L van Turnhout, M Aouane, E Suard, D Kubicki, A Pérez-Rodríguez, A Sadhanala, A Rao, D Friedrich, RS Weatherup, SJ Clarke, SR Kavanagh, RLZ Hoye

(2026)

(doi: 10.48550/arxiv.2602.22024)

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)

2893

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

BPS2026 – Nucleation kinetics reveals a distinct biological function space of biomolecular condensates

L-T Deck, SN Pacheco, H Ausserwöger, D Frenkel, NA Erkamp, TPJ Knowles

Biophysical Journal

(2026)