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  • Currently displaying 421 - 440 of 30675 publications
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Monte Carlo methods, 70 years after "Equation of state calculations by fast computing machines" by Nicholas Metropolis, Arianna Rosenbluth, Marshall Rosenbluth, Augusta Teller, and Edward Teller (1953).
EJ Maginn, JI Siepmann, KA Fichthorn, D Frenkel, Y Okamoto, W Krauth, C Filippi
The Journal of Chemical Physics
(2025)
163
Global properties of the energy landscape: a testing and training arena for machine learned potentials
V Cărare, FL Thiemann, JD Morrow, DJ Wales, EO Pyzer-Knapp, L Dicks
Npj Computational Materials
(2025)
12
MMP-cleavable linker platform for tumour-responsive homo- and heterobivalent antibody-drug conjugates.
AJ Counsell, SJ Walsh, N Ashman, M Park, FM Dannheim, TA King, T Wharton, JS Carroll, DR Spring
Chem Sci
(2025)
17
Observation of unique stable nano-assemblies of a lipidated glucagon-like peptide 1 analogue.
E Prada Brichtova, AL Gomes Dos Santos, SE Jackson
Soft Matter
(2025)
21
Protein-protein interactions drive differences in the spatiotemporal dynamics of transcription factors NANOG and SOX2 in naïve pluripotent cells
GG Agsu, Y Cao, D Jain, SE Strawbridge, S Daly, Z Zhang, A Wurmser, K Bowers, IO De Almeida, G Nikolenyi, S Berger, M Jonaitis, K Guma’a, T Pauzaite, S Maretvadakethope, L Bates, JA Nathan, BD Hendrich, R Perez-Carrasco, KJ Chalut, D Klenerman, TE Boroviak, SF Lee, D Holcman, S Basu
(2025)
Improving nanobody structure prediction with self-distillation
M Ali, M Greenig, M Jaskolowski, M Crnogaj, E Smorodina, H Zhao, V Greiff, P Sormanni
(2025)
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
The first-principles phase diagram of monolayer nanoconfined water (Vol 609, pg 512, 2022)
V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides
Nature
(2025)
648
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
Environ Sci Technol
(2025)
59
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
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
Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells
C López, SR Kavanagh, P Benítez, E Saucedo, A Walsh, DO Scanlon, C Cazorla
(2025)
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)
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)
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)
5
The Second Gibbs Paradox
D Frenkel
(2025)
Mechanisms for the Formation of Active Sites in Single-Atom Alloys
I Karageorgiou, A Michaelides, F Berger
(2025)
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)