Publications

Tips on using this search form

All search terms are case-insensitive
If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
To reset the search form, click here

Currently displaying 1221 - 1240 of 29256 publications

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water.

O Niamh, S Benjamin, F Kara, A Michaelides, C Schran

Journal of Physical Chemistry Letters

(2024)

6081

(doi: 10.1021/acs.jpclett.4c01030)

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies

H Kaur, F Della Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, A Michaelides, V Kapil

(2024)

(doi: 10.48550/arxiv.2405.20217)

Local Structure and Dynamics in MPt(CN)₆ Prussian Blue Analogues

EA Harbourne, H Barker, Q Guéroult, J Cattermull, LAV Nagle-Cocco, N Roth, JSO Evans, DA Keen, AL Goodwin

Chemistry of Materials

(2024)

5796

(doi: 10.1021/acs.chemmater.4c01013)

MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design.

M Thomas, NM O'Boyle, A Bender, C De Graaf

Journal of cheminformatics

(2024)

(doi: 10.1186/s13321-024-00861-w)

Manganese( ii ) promotes prebiotically plausible non-enzymatic RNA ligation reactions †

Z Liu, CZ Jiang, AD Bond, NJ Tosca, JD Sutherland

Chemical Communications

(2024)

6528

(doi: 10.1039/d4cc01086h)

Light management by algal aggregates in living photosynthetic hydrogels.

A Greenan-Smith, ST Chua, S Vignolini

Proceedings of the National Academy of Sciences of the United States of America

(2024)

121

e2316206121

(doi: 10.1073/pnas.2316206121)

Learning Electronic Polarizations in Aqueous Systems.

A Jana, S Shepherd, Y Litman, DM Wilkins

Journal of chemical information and modeling

(2024)

4426

(doi: 10.1021/acs.jcim.4c00421)

Aβ Oligomer Dissociation Is Catalyzed by Fibril Surfaces.

A Dear, D Thacker, S Wennmalm, L Ortigosa-Pascual, EA Andrzejewska, G Meisl, S Linse, T Knowles

ACS Chem Neurosci

(2024)

2296

(doi: 10.1021/acschemneuro.4c00127)

i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations

Y Litman, V Kapil, YMY Feldman, D Tisi, T Begušić, K Fidanyan, G Fraux, J Higer, M Kellner, TE Li, ES Pós, E Stocco, G Trenins, B Hirshberg, M Rossi, M Ceriotti

(2024)

Solutes unmask differences in clustering versus phase separation of FET proteins.

M Kar, LT Vogel, G Chauhan, S Felekyan, H Ausserwöger, TJ Welsh, F Dar, AR Kamath, TPJ Knowles, AA Hyman, CAM Seidel, RV Pappu

Nature communications

(2024)

4408

(doi: 10.1038/s41467-024-48775-3)

An evolutionarily conserved mechanism controls reversible amyloids of pyruvate kinase via pH-sensing regions.

G Cereghetti, VM Kissling, LM Koch, A Arm, CC Schmidt, Y Thüringer, N Zamboni, P Afanasyev, M Linsenmeier, C Eichmann, S Kroschwald, J Zhou, Y Cao, DM Pfizenmaier, T Wiegand, R Cadalbert, G Gupta, D Boehringer, TPJ Knowles, R Mezzenga, P Arosio, R Riek, M Peter

Developmental Cell

(2024)

1876

(doi: 10.1016/j.devcel.2024.04.018)

Palladium catalysts supported on biodegradable urea-based polymers in synthesis with CO - Part B

M Markovič, P Lopatka, P Koóš, T Soták, A Ház, T Gracza, SV Ley, M Králik

Catalysis Today

(2024)

440

114831

(doi: 10.1016/j.cattod.2024.114831)

Biomolecular condensates sustain pH gradients at equilibrium through charge neutralisation

H Ausserwöger, R Scrutton, CM Fischer, T Sneideris, D Qian, E de Csilléry, I Baronaite, KL Saar, AZ Białek, M Oeller, G Krainer, TM Franzmann, S Wittmann, JM Iglesias-Artola, G Invernizzi, AA Hyman, S Alberti, N Lorenzen, TPJ Knowles

(2024)

(doi: 10.1101/2024.05.23.595321)

Spatially tuneable multi-omics sequencing using light-driven combinatorial barcoding of molecules in tissues

G Battistoni, S Torres-Garcia, CY Sia, S Corriero, C Boquetale, E Williams, M Alini, N Hemmer, I consortium, S Balasubramanian, BC Nicholson, GJ Hannon, D Bressan

(2024)

(doi: 10.1101/2024.05.20.595040)

Emerging Mesoscale Flows and Chaotic Advection in Dense Active Matter

Y-E Keta, JU Klamser, RL Jack, L Berthier

Physical Review Letters

(2024)

132

218301

(doi: 10.1103/physrevlett.132.218301)