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Currently displaying 1681 - 1700 of 30551 publications

Estimation of ligand binding free energy using multi-eGO.

B Stegani, E Scalone, F Bacic Toplek, T Lohr, S Gianni, M Vendruscolo, R Capelli, C Camilloni

(2024)

(doi: 10.26434/chemrxiv-2024-jcmgc)

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

F Della Pia, A Zen, D Alfè, A Michaelides

Physical Review Letters

(2024)

133

046401

(doi: 10.1103/physrevlett.133.046401)

Explainable Gaussian processes: a loss landscape perspective

MP Niroomand, L Dicks, EO Pyzer-Knapp, DJ Wales

Machine Learning Science and Technology

(2024)

035025

(doi: 10.1088/2632-2153/ad62ad)

JCTC Early Career Board Selects

HGA Burton, SS Dong, S Ghosh, B Gu, NE Jackson, D Keefer, Y Lu, JI Monroe, B Peng, E Pieri, PR Spackman, M Vacher, S Vuckovic, D Williams-Young, ZJ Yang, S Yue, GH Zerze, T Zhu

Journal of Chemical Theory and Computation

(2024)

5785

(doi: 10.1021/acs.jctc.4c00787)

Selective suppression of oligodendrocyte-derived amyloid beta rescues neuronal dysfunction in Alzheimer's disease

RM Rajani, R Ellingford, M Hellmuth, SS Harris, OS Taso, D Graykowski, FKW Lam, C Arber, E Fertan, JSH Danial, M Swire, M Lloyd, TA Giovannucci, M Bourdenx, D Klenerman, R Vassar, S Wray, C Sala Frigerio, MA Busche

PLoS Biol

(2024)

e3002727

(doi: 10.1371/journal.pbio.3002727)

Spin-Glass States Generated in a van der Waals Magnet by Alkali-Ion Intercalation.

S Khan, ESY Aw, LAV Nagle-Cocco, A Sud, S Ghosh, MKB Subhan, Z Xue, C Freeman, D Sagkovits, A Gutiérrez-Llorente, I Verzhbitskiy, DM Arroo, CW Zollitsch, G Eda, EJG Santos, SE Dutton, ST Bramwell, CA Howard, H Kurebayashi

Advanced materials (Deerfield Beach, Fla.)

(2024)

e2400270

(doi: 10.1002/adma.202400270)

Decoding Phase Separation of Prion-Like Domains through Data-Driven Scaling Laws

MJ Maristany, AA Gonzalez, JR Espinosa, J Huertas, R Collepardo-Guevara, JA Joseph

(2024)

(doi: 10.7554/elife.99068.1)

Microlens Hollow-Core Fiber Probes for Operando Raman Spectroscopy.

MJ Groom, E Miele, J Pinnell, MG Ellis, JB McConnell, H Sakr, G Jasion, I Davidson, N Wheeler, Y Jung, F Poletti, S Menkin, M Kamp, JJ Baumberg, TG Euser

ACS photonics

(2024)

3167

(doi: 10.1021/acsphotonics.4c00525)

Chemical Softness in Aromatic Adsorption: Benzene, Nitrobenzene and Anisole on Pt{111}

AL Gunton, SJ Jenkins

The journal of physical chemistry. A

(2024)

128

6296

(doi: 10.1021/acs.jpca.4c02214)

Vortex light field microscopy: 3D spectral single-molecule imaging with a twist