Recent Publications from the Theory Research Interest Group

Molecular and ion sieving with angstrom-channels: general discussion.

XR Advincula, NR Aluru, M Barboiu, H Berthoumieux, L Bocquet, M-L Bocquet, M Chen, R Dhiman, A Fica, ZAH Goodwin, F Henn, C Herrero, TM Kamsma, N Kavokine, AS Korkut, AA Kornyshev, M Kumar, JZ Liu, A Michaelides, A Mount, A Noy, S Ostoja-Petkowski, A Radenovic, S Silva, R van Roij, Y Xie, S Yang

Faraday discussions

(2026)

(doi: 10.1039/d6fd90018f)

Quantum Enhancement of Microcanonical Negative Heat Capacity Features in the Melting of Water Clusters

J Hernández-Rojas, F Calvo, DJ Wales

The Journal of Physical Chemistry Letters

(2026)

(doi: 10.1021/acs.jpclett.6c02032)

Avalanche-like intercalation and intraparticle correlations in graphite.

J Han, GS Phillips, AJ Merryweather, J Lim, C Schnedermann, RL Jack, CP Grey, A Rao

Nature

(2026)

(doi: 10.1038/s41586-026-10862-4)

Long-range machine learning of electron density for twisted bilayer moiré materials

Anonymous

PRX Intelligence

(2026)

(doi: 10.1103/4575-9cmx)

Nodal Error behind Discrepancies between Coupled Cluster and Diffusion Monte Carlo.

S Lambie, PL Ríos, D Kats, A Alavi

Journal of Chemical Theory and Computation

(2026)

acs.jctc.6c00882

(doi: 10.1021/acs.jctc.6c00882)

Self-assembly: From blueprints to breakthroughs.

L Filion, DJ Kraft, BA Lindquist, J Russo, RL Jack, S Torquato, W Shinoda, S Hiraoka, O Gang

J Chem Phys

(2026)

165

030401

(doi: 10.1063/5.0348961)

On environmental science computational labs

K Sookhak Lari, GB Davis, JL Rayner, AW Thornton, A Reinhardt, SM Hassanizadeh

Chemical Engineering Journal

(2026)

543

178920

(doi: 10.1016/j.cej.2026.178920)

When Cubic is Not Isotropic: Phonon-Exciton Decoupling in CuInSnS4 Single Crystals

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

Advanced Optical Materials

(2026)

e71392

(doi: 10.1002/adom.71392)

How reactive is water at the nanoscale and how to control it?

XR Advincula, Y Litman, KD Fong, WC Witt, C Schran, A Michaelides

Sci Adv

(2026)

eaeb5772

(doi: 10.1126/sciadv.aeb5772)

A Spectrum of Free Energy Landscape Topologies Encodes Chromatin Polymorphism and Phase Separation

Y Chen, J Huertas, MJ Maristany, K Russell, M Zhang, SE Farr, JR Espinosa, R Collepardo-Guevara

(2026)

(doi: 10.64898/2026.06.19.733383)

hexABC seeking the physical code of DNA

F Battistini, M Wieczór, A Hospital, M Pasi, JP Arcón, I Serrano-Chacón, A Sala, S Deb, A García-Doñate, M Burman, EW Chan, L Chang, G da Rosa, JR Espinosa, GL Hoang, KA Hossain, M Jurkowski, R Poupon, R Sharma, R Sun, TC Bishop, P Carloni, TE Cheatham, R Collepardo-Guevara, J Czub, PD Dans, SA Harris, C Laughton, R Galindo-Murillo, JH Maddocks, A Noy, A Pérez, D Petkevičiūtė-Gerlach, M Orozco

Nat Commun

(2026)

(doi: 10.1038/s41467-026-74390-5)

Spontaneous Ratchet Currents and Transition Dynamics in Active Wetting.

N Grodzinski, RL Jack, ME Cates

Physical review letters

(2026)

136

257101

(doi: 10.1103/sq25-hfsb)

Hydrodynamic theory of wetting by active particles

N Grodzinski, ME Cates, RL Jack

Phys Rev E

(2026)

113

065423

(doi: 10.1103/rdc2-gsqc)

Data-Driven Discovery of Ce3+-Activated Phosphors with Target Excitation Energies for Solid-State Lighting

N Lee, M Sójka, A La, S Sharma, SR Kavanagh, DO Scanlon, J Brgoch

ACS Appl Mater Interfaces

(2026)

32921

(doi: 10.1021/acsami.6c07772)

Single-molecule nucleosome spacing coordinates chromatin fiber interactions

K Zhang, MJ Maristany, J Huertas, R Collepardo-Guevara, V Ramani

(2026)

(doi: 10.64898/2026.06.02.729033)

Comparison of predictive approaches to the dynamics of activated catalytic processes.

G Conter, T Roongcharoen, DJ Wales, A Fortunelli

Physical Chemistry Chemical Physics

(2026)

13083

(doi: 10.1039/d6cp01329e)

Monte-Carlo study of Compositional Heterogeneity in Multicomponent Cluster Crystals

R Maharana, D Frenkel, J Dobnikar

(2026)

(doi: 10.48550/arxiv.2606.03235)

Shallow Electronic State Preparation for Quantum Chemistry with Quantum Monte Carlo Pre-Selection

E Welling, L Cadi-Tazi, AJW Thom, M-A Filip

(2026)

Carrier Localization in Pnictogen-Based Chalcohalides from Defect-Bound Hot Polarons

X Guo, J Ye, CL Alvarez, MO Liedke, M Butterling, M Alanazi, Y-T Huang, J Wu, Z Zhang, L Van Turnhout, Y Boeije, B Xue, Q Wang, H Lohan, SR Kavanagh, A Wagner, E Hirschmann, RA Taylor, A Rao, E Saucedo, C Cazorla, RLZ Hoye

(2026)

(doi: 10.48550/arxiv.2605.29925)

How reproducible are first-principles simulations of liquid water?

N ONeill, BX Shi, WJ Baldwin, AP Bartok, CJ Pickard, A Michaelides, G Csanyi, TC Berkelbach

(2026)

(doi: 10.48550/arxiv.2605.28798)

Accelerating point-defect simulations using data-driven and machine learning approaches

A Mannodi-Kanakkithodi, M Huang, P Gorai, SR Kavanagh

MRS Bulletin

(2026)

600

(doi: 10.1557/s43577-026-01103-0)

Accelerated Reaction Exploration across Scales: a Hybrid Operando and Modelling Study of Oxidation Kinetics in Monolayer Tungsten Disulfide

J Jaafar, Y Fan, M Kazemzadeh-Atoufi, R Mizuta, J Yang, JEN Swallow, E Jones, M Van Spronsen, G Held, RS Weatherup, P Voorhees, DJ Wales, G Csanyi, S Hofmann

J Am Chem Soc

(2026)

148

21996

(doi: 10.1021/jacs.6c03511)

Transcorrelated wave-function framework for solids: An application to bulk and defected silicon

K Simula, J Hauskrecht, EMC Christlmaier, P Lopez-Rios, D Kats, D Usvyat, A Alavi

Physical Review B

(2026)

113

195125

(doi: 10.1103/d65l-5865)