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Currently displaying 401 - 420 of 30660 publications

Two-dimensional electronic spectra from trajectory-based dynamics: Pure-state Ehrenfest, spin-mapping, and mean classical path approaches

AZ Lieberherr, J Kelly, JE Runeson, TE Markland, DE Manolopoulos

The Journal of Chemical Physics

(2025)

163

214111

(doi: 10.1063/5.0299204)

Correction to: The first-principles phase diagram of monolayer nanoconfined water (Nature, (2022), 609, 7927, (512-516), 10.1038/s41586-022-05036-x)

V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides

Nature

(2025)

648

e15

(doi: 10.1038/s41586-025-09872-5)

Improving nanobody structure prediction with self-distillation

M Ali, M Greenig, M Jaskolowski, M Crnogaj, E Smorodina, H Zhao, V Greiff, P Sormanni

(2025)

(doi: 10.64898/2025.12.01.691162)

Functional Group Distribution Shapes Chemical Properties of Degraded Terrestrial and Marine Dissolved Organic Matter

RR Matos, A Craig, BP Koch, J Hawkes, LWK Moodie, A Ivanova, G Gleixner, P Guth, K-H Knorr, J Tebben, T Reemtsma, A Zherebker, OJ Lechtenfeld

Environmental Science and Technology

(2025)

26539

(doi: 10.1021/acs.est.5c01998)

Heavy mice and lighter things: how solid-state NMR spectroscopy gives a new view of the extracellular matrix

T Kress, MJ Duer

Actualité Chimique

(2025)

508-509

(doi: 10.63133/scf.act-chim.2025.508.08)

Precise control of branch unit location and its impact on gene delivery

Y Li, B Qiu, L Yao, J Wei, T Mao, M Yu, X Wang, A Benedetto, Z Zhang, J Lyu, W Wang

Chemical Engineering Journal

(2025)

526

170828

(doi: 10.1016/j.cej.2025.170828)

Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells

C López, SR Kavanagh, P Benítez, E Saucedo, A Walsh, DO Scanlon, C Cazorla

(2025)

(doi: 10.48550/arxiv.2512.01531)

SMOLM-LFM: ratiometric single molecule orientation without polarizers

AG Vesga, L Aleman-Castaneda, HS Heil, S Daly, E Bruggeman, SF Lee, S Brasselet, R Henriques

(2025)

(doi: 10.1101/2025.11.26.690201)

Accelerating CCSD(T) on Graphical Processing Units (GPUs)

OJ Fajen, JE Kelly, EG Hohenstein, TJ Martínez

(2025)

Dynamic Modulation of the Diradical Nature of an Overcrowded Phosphaquinoid

R Deka, T Jo, S Chattopadhyay, J Tao, L D’Amario, A Thapper, S Crespi, A Orthaber

(2025)

(doi: 10.26434/chemrxiv-2025-6kh5d)

Out-of-time correlation functions in single-body systems

AC Hunt

(2025)

Precise synthesis of spherical aluminium oxo clusters for accurate surface guest recognition

S-H Shen, J Hao, M Zhang, Y-H Yu, J-B Chen, D Wright, C Li, W-H Fang, J Zhang

Nature Synthesis

(2025)

290

(doi: 10.1038/s44160-025-00927-z)

The Second Gibbs Paradox

D Frenkel

(2025)

(doi: 10.48550/arxiv.2511.22494)

Mechanisms for the Formation of Active Sites in Single-Atom Alloys

I Karageorgiou, A Michaelides, F Berger

(2025)

(doi: 10.48550/arxiv.2511.22725)

Inorganic pyrophosphate disrupts amorphous hydrated bone mineral interfaces in hypophosphatasia

S Dillon, A Armiger, A Murgoci, L Skingle, FGA Tabegna, S McDonald, S Mumm, MP Whyte, M Garton, KES Poole, MJ Duer

(2025)

(doi: 10.1101/2025.11.24.689921)

Advancing Structure Elucidation with a Flexible Multi-Spectral AI Model

M Priessner, RJ Lewis, I Lemurell, MJ Johansson, J Goodman, JP Janet, A Tomberg

Angewandte Chemie International Edition

(2025)

e17611

(doi: 10.1002/anie.202517611)

Mapping high resolution, multidimensional phase diagrams of physiological protein condensates

T Agarwal, T Sneideris, F Svara, K Jermakovs, H Coyle, S Qamar, E Kava, R Scrutton, N Pleschka, P Peres, G Cereghetti, E Andrzejewska, A Diaz-Barreiro, G Palmer, AJ Costa-Filho, G Krainer, TP Knowles, J Nixon-Abell

(2025)

(doi: 10.1101/2025.11.24.690258)