When Cubic is Not Isotropic: Phonon–Exciton Decoupling in CuInSnS 4 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)
How reactive is water at the nanoscale and how to control it?
XR Advincula, Y Litman, KD Fong, WC Witt, C Schran, A Michaelides
Science Advances
(2026)
12
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 Applied Materials & Interfaces
(2026)
18
Single-molecule nucleosome spacing coordinates chromatin fiber interactions
K Zhang, MJ Maristany, J Huertas, R Collepardo-Guevara, V Ramani
(2026)
Comparison of predictive approaches to the dynamics of activated catalytic processes.
G Conter, T Roongcharoen, DJ Wales, A Fortunelli
Physical chemistry chemical physics : PCCP
(2026)
28
Monte-Carlo study of Compositional Heterogeneity in Multicomponent Cluster Crystals
R Maharana, D Frenkel, J Dobnikar
(2026)
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)
Accelerating point-defect simulations using data-driven and machine learning approaches
A Mannodi-Kanakkithodi, M Huang, P Gorai, SR Kavanagh
MRS Bulletin
(2026)
51
Accelerated Reaction Exploration across Scales: A Hybrid Operando and Modeling 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
Journal of the American Chemical Society
(2026)
148
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
Mechanisms for the formation of active sites in single-atom alloys
I Karageorgiou, A Michaelides, F Berger
Nanoscale
(2026)
18
RNA synthesis and degradation regulate biomolecular condensates through non-equilibrium feedback
I Sanchez-Burgos, AR Tejedor, A Ocana, JR Espinosa, R Collepardo-Guevara
(2026)
Observing the mechanism of delayed collapse in colloidal gels: Yielding while becoming stronger.
R Cheng, MA Faers, F Turci, A Mauleon-Amieva, TB Liverpool, RL Jack, CP Royall
Proc Natl Acad Sci U S A
(2026)
123
Comparison of Protein–Glycosaminoglycan Interactions in ff14sb/GLYCAM06j-1 and CHARMM36m Force Fields
KK Bojarski, PA Wesołowski, D Dewan, ŁJ Dziadek, V Neuman, BR Brooks, J Czub, M Zacharias, AK Sieradzan, DJ Wales
J Chem Inf Model
(2026)
66
Transcorrelated approach to the thermodynamic limit
H Luo, A Alavi
Physical Review B
(2026)
113
RNA2PS: A sequence-specific coarse-grained RNA model linking structure, thermodynamics and phase separation
AR Tejedor, J Luengo-Márquez, J Oller-Iscar, J Ramirez, A Ocana, R Collepardo-Guevara, P Llombart, JR Espinosa
(2026)
When is nanoconfined water different from interfacial water?
XR Advincula, C Schran, A Michaelides
Faraday Discuss
(2026)
Accelerating point defect simulations using data-driven and machine learning approaches
A Mannodi-Kanakkithodi, M Huang, P Gorai, SR Kavanagh
(2026)
Nuclear quantum effects amplify autoionization-driven superionic behaviour in nanoconfined monolayer water.
P Ravindra, XR Advincula, BX Shi, SW Coles, A Michaelides, V Kapil
Chemical science
(2026)
17
Infrared and Raman perspectives on vibrational coupling in liquid water
C Haggard, Y Litman, SC Althorpe
J Chem Phys
(2026)
164
Nanoconfined superionic water is a molecular superionic
SW Coles, A Hajibabaei, V Kapil, XR Advincula, C Schran, SJ Cox, A Michaelides
Science advances
(2026)
12
Linker histone H1 functions as a liquid-like glue to organize chromatin in living human cells
MA Shimazoe, J Huertas, C Phillips, S Ide, S Tamura, S Farr, SS Ashwin, M Sasai, R Collepardo-Guevara, K Maeshima
Sci Adv
(2026)
12
Nucleation Kinetics Reveals a Distinct Biological Function Space of Biomolecular Condensates
L-T Deck, SN Pacheco, H Ausserwöger, D Frenkel, NA Erkamp, TPJ Knowles
Adv Sci (Weinh)
(2026)
13
Impacts of Quinone Structure on Trade‐Offs Between Redox Potential and CO2 Binding Strength
JS Taylor, AC Forse, AJW Thom
Chemphyschem : a European journal of chemical physics and physical chemistry
(2026)
27