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  • Currently displaying 221 - 240 of 31557 publications
Author(s)
Publication title
Journal Name
Publication year
Prediction of antibody non-specificity using protein language models and biophysical parameters.
LI Sakhnini, L Beltrame, S Fulle, P Sormanni, A Henriksen, N Lorenzen, M Vendruscolo, D Granata
mAbs
(2026)
18
Unravelling key phenomena in ball milling reactions toward fundamental principles—a minireview tutorial
AM Belenguer
Physical chemistry chemical physics : PCCP
(2026)
28
Structural properties, polymorphism, and multiscale disorder unravel energy transport limitations in perylene diimide semiconductors.
CJH Smalley, CE Hughes, T Willhammar, R Pandya, SK Saikin, DN Johnstone, J Gorman, J Sung, G Jacucci, PA Midgley, DM Kepaptsoglou, QM Ramasse, A Rao, KDM Harris, SM Collins
Sci Adv
(2026)
12
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)
DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic Potentials
LI Midgley, C Lin, JH Moore, F Della Pia, J Antorán, SON Lill, ESE Eriksson, FA Faber, L Tornberg, A Broo, G Csányi
(2026)
Bottom-up synthesis of molecular nanodiamond from nanographene.
J Liang, CP Ender, NC Forero-Martinez, I Batatia, J Liu, X Yang, RG Brouwer, L Kazak, R Blinder, L Cancellara, NV Tarakina, Y Liu, T Eklund, M Sinha, S Köster, S Bhat, F Rohmann, A Tangemann, KL Gallo, R Berger, R Farla, A Kubanek, K Amann-Winkel, M Wagner, F Jelezko, K Müllen, G Csányi, R Cortes-Huerto, Y Wu, T Weil
Nature
(2026)
655
Phosphorylation tunes strain-specific protein condensation during rotavirus replication organelle assembly
J Acker, X Wang, AJ Pardal, D Desirò, T Agarwal, A Colyer, A Tollervey, R Scrutton, C Haller, L Sherry, KL Saar, K Fominykh, MLLY Johncock, SH Chong, R Murray, J Terry, JD Schmit, AN Calabrese, TPJ Knowles, A Borodavka
The EMBO Journal
(2026)
45
Oppositely-charged coordination cages form a type I porous ionic liquid with two pore sizes.
S Adorinni, HP Ryan, L Ma, TK Ronson, S Gaikwad, B Rossi, L Nasi, JR Nitschke, S Marchesan
Mater Horiz
(2026)
13
Effects of PTMs on Tau Protein Aggregation: Insights from HCG and Atomistic MD Simulations
A Louet, J Stuke, L Pietrek, M Vendruscolo, G Hummer
(2026)
Enhancing Superexchange through Frontier Orbital Engineering in a van der Waals Metal-Organic Magnet.
J Pitcairn, MAT Ongkiko, PJ Speakman, JP Tidey, JW Jordan, GN Newton, P Manuel, JR Stewart, AJ Morris, MJ Cliffe
Chem Mater
(2026)
38
Extracellular electron transfer by the cultured coral photosymbiont Symbiodinium microadriaticum
L Marcel, JT Simon, JM Lawrence, S Menkin, AC Barbrook, RER Nisbet, CJ Howe, JZ Zhang
Photosynth Res
(2026)
164
Accelerating point-defect simulations using data-driven and machine learning approaches
A Mannodi-Kanakkithodi, M Huang, P Gorai, SR Kavanagh
MRS Bulletin
(2026)
51
Does the sequence of a disordered protein encode small molecule binding paths?
A Louet, G Hummer, M Vendruscolo
(2026)
Coulombic Control of Charge Transfer in Radicals with Quartet Recycling Luminescence
L Matasovic, P Murto, S Yu, W Wang, JD Green, G Londi, W Zeng, L Brown, WK Myers, L van Turnhout, K Armadorou, A Bhanja, S Petrusca, D Beljonne, Y Olivier, F Li, H Bronstein, TJH Hele, RH Friend, S Gorgon
Nature communications
(2026)
17
London Dispersion Governs Stereochemistry, Stability, and Self-Sorting in a System of M4L4 Cages.
I Massad, JTF Dobson, PCP Teeuwen, TK Ronson, JR Nitschke
Journal of the American Chemical Society
(2026)
148
Molecular Engineering of Conjugated Polyelectrolyte-Enzyme Biohybrid Sheets for Solar CO2 Conversion
G Quek, XW Chua, Y Liu, C Han, G Martins, IAC Pereira, SD Stranks, E Reisner
(2026)
Solar Reforming of Plastics using Acid-catalyzed Depolymerization
PK Kwarteng, Y Liu, C Han, SA Bonke, DM Vahey, C Pulignani, E Reisner
Joule
(2026)
10
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
Metallic 1T NaxMoS2 as Sulfur Host for Room Temperature Na–S Batteries
EL Gray, J-I Lee, AE Beardmore, L Loh, ZJ Yang, Y Wang, M Chhowalla
ACS Nano
(2026)
20
Evolution of Charge and Orbital Ordering, and Cation Vacancy Ordering During Electrochemical Desodiation of Na x NiO2
JMA Steele, JD Bocarsly, LAV Nagle-Cocco, GS Phillips, FN Sayed, GI Lampronti, F Orlandi, P Manuel, I Mikulska, CP Grey, SE Dutton
J Am Chem Soc
(2026)
148