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Currently displaying 661 - 680 of 29364 publications

17O NMR spectroscopy reveals CO2 speciation and dynamics in hydroxide-based carbon capture materials.

B Rhodes, L Schaaf, M Zick, S Pugh, J Hilliard, S Sharma, C Wade, G Csanyi, P Milner, A Forse

(2024)

(doi: 10.26434/chemrxiv-2024-c0vmg)

Thermal quenching of classical and semiclassical scrambling

VG Sadhasivam, AC Hunt, L Meuser, Y Litman, SC Althorpe

– Physical Review E

(2024)

110,

l012204

(doi: 10.1103/physreve.110.l012204)

Vibrational Energy Landscapes and Energy Flow in GPCRs.

H Poudel, DJ Wales, DM Leitner

– The Journal of Physical Chemistry B

(2024)

128,

7568

(doi: 10.1021/acs.jpcb.4c04513)

Influence of Electron Donors on the Charge Transfer Dynamics of Carbon Nanodots in Photocatalytic Systems

S Macpherson, T Lawson, A Abfalterer, P Andrich, A Lage, E Reisner, TG Euser, SD Stranks, AS Gentleman

– ACS Catal

(2024)

14,

12006

(doi: 10.1021/acscatal.4c02327)

Expressed Protein Ligation in Flow

L Kambanis, A Ayoub, MJ Bedding, PHG Egelund, JWC Maxwell, C Franck, L Lambrechts, PME Hawkins, TS Chisholm, JP Mackay, E Sierecki, Y Gambin, SS Kulkarni, RJ Payne

– J Am Chem Soc

(2024)

146,

22027

(doi: 10.1021/jacs.4c07462)

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)

A Modular Dual-catalytic Aryl-chlorination of Alkenes

M Gaunt, B Li, A Bunescu, D Drazen, K Rolph, J Michalland

– Angewandte Chemie - International Edition

(2024)

(doi: 10.1002/anie.202405939)

Near-infrared luminescent open-shell π-conjugated systems with a bright lowest-energy zwitterionic singlet excited state

CP Yu, R Chowdhury, Y Fu, P Ghosh, W Zeng, TBE Mustafa, J Grüne, LE Walker, DG Congrave, XW Chua, P Murto, A Rao, H Sirringhaus, F Plasser, CP Grey, RH Friend, H Bronstein

– Science advances

(2024)

10,

eado3476

(doi: 10.1126/sciadv.ado3476)

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)

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)

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

– J Chem Theory Comput

(2024)

20,

5785

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

A Modular Dual-Catalytic Aryl-Chlorination of Alkenes.

B Li, A Bunescu, D Drazen, K Rolph, J Michalland, MJ Gaunt

– Angewandte Chemie International Edition

(2024)

63,

e202405939

(doi: 10.1002/anie.202405939)

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)

11,

3167

(doi: 10.1021/acsphotonics.4c00525)

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

AL Gunton, SJ Jenkins

– J Phys Chem A

(2024)

128,

6296

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

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

– Adv Mater

(2024)

36,

e2400270

(doi: 10.1002/adma.202400270)

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

B Zhang, S Daly, C Zhu, MO Lenz, LE Weiss, L-M Needham, R Peters, SF Lee, K O’Holleran

(2024)

(doi: 10.1101/2024.07.18.604091)

Selective sodium halide over potassium halide binding and extraction by a heteroditopic halogen bonding [2]catenane.

HM Tay, A Docker, C Hua, PD Beer

– Chemical science