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Currently displaying 2001 - 2020 of 30304 publications

Basis set limit MP2 energies for extended molecules via a reduced-cost explicitly correlated approach

RA Horváth, M Kállay

Molecular Physics

(2024)

122

e2304103

(doi: 10.1080/00268976.2024.2304103)

Thermochemical Valorization of Waste Plastic for Production of Synthetic Fuels, Fine Chemicals, and Carbon Nanotubes

KY Tang, CY Chan, CHT Chai, BQL Low, ZY Toh, BWL Wong, JZX Heng, Z Li, C-LK Lee, XJ Loh, C-H Wang, E Ye

ACS Sustainable Chemistry and Engineering

(2024)

1769

(doi: 10.1021/acssuschemeng.3c06276)

Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts

J Schumann, M Stamatakis, A Michaelides, R Réocreux

Nature Chemistry

(2024)

154

(doi: 10.1038/s41557-023-01424-6)

Cation-ordering in low-temperature niobium-rich NbWO bronzes: New anodes for high rate Li-ion batteries

C Grey, S Nagendran, A Mahadevegowda, S Vema, M Danaie, W Song, B Wen, C Ducati

(2024)

(doi: 10.21203/rs.3.rs-3693278/v1)

Using Generative Modeling to Endow with Potency Initially Inert Compounds with Good Bioavailability and Low Toxicity

RI Horne, J Wilson-Godber, A González Díaz, ZF Brotzakis, S Seal, RC Gregory, A Possenti, S Chia, M Vendruscolo

Journal of chemical information and modeling

(2024)

590

(doi: 10.1021/acs.jcim.3c01777)

Stereocontrolled Self-Assembly of a Helicate-Bridged CuI 12L4 Cage That Emits Circularly Polarized Light

H Zhu, L Pesce, R Chowdhury, W Xue, K Wu, TK Ronson, RH Friend, GM Pavan, JR Nitschke

Journal of the American Chemical Society

(2024)

146

2379

(doi: 10.1021/jacs.3c11321)

Steric and Geometrical Frustration Generate Two Higher-Order CuI12L8 Assemblies from a Triaminotriptycene Subcomponent.

H Zhu, TK Ronson, K Wu, JR Nitschke

Journal of the American Chemical Society

(2024)

146

2370

(doi: 10.1021/jacs.3c09547)

Machine-learning structural reconstructions for accelerated point defect calculations

I Mosquera-Lois, SR Kavanagh, AM Ganose, A Walsh

(2024)

(doi: 10.48550/arxiv.2401.12127)

Light-Based 3D Multi-Material Printing of Micro-Structured Bio-Shaped, Conducting and Dry Adhesive Electrodes for Bioelectronics

A Dominguez-Alfaro, E Mitoudi-Vagourdi, I Dimov, ML Picchio, N Lopez-Larrea, JL de Lacalle, X Tao, RR-M Serrano, A Gallastegui, N Vassardanis, D Mecerreyes, GG Malliaras

Adv Sci (Weinh)

(2024)

e2306424

(doi: 10.1002/advs.202306424)

Evaluation of modelled versus observed NMVOC compounds at EMEP sites in Europe

Y Ge, S Solberg, M Heal, S Reimann, W van Caspel, B Hellack, T Salameh, D Simpson

(2024)

(doi: 10.5194/egusphere-2023-3102)

Cell‐Penetrating Peptide‐Bismuth Bicycles**

S Voss, LD Adair, K Achazi, H Kim, S Bergemann, R Bartenschlager, EJ New, J Rademann, C Nitsche

Angewandte Chemie

(2024)