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Currently displaying 4361 - 4380 of 30210 publications

Machine learning potentials for complex aqueous systems made simple

C Schran, FL Thiemann, P Rowe, EA Müller, O Marsalek, A Michaelides

Proceedings of the National Academy of Sciences

(2021)

118

e2110077118

(doi: 10.1073/pnas.2110077118)

Combating small-molecule aggregation with machine learning

K Lee, A Yang, Y-C Lin, D Reker, GJL Bernardes, T Rodrigues

Cell Reports Physical Science

(2021)

100573

(doi: 10.1016/j.xcrp.2021.100573)

A modular toolset for electrogenetics

JM Lawrence, Y Yin, P Bombelli, A Scarampi, M Storch, LT Wey, A Climent-Catala, PI team, GS Baldwin, D O’Hare, CJ Howe, JZ Zhang, TE Ouldridge, R Ledesma-Amaro

(2021)

2021.09.10.459750

(doi: 10.1101/2021.09.10.459750)

Ageing related states of complex network formation in areca nuts

KV Chinmaya, M Ghosh, S Ghosh

(2021)

Mechanical adaptation of brachiopod shells via hydration-induced structural changes

J Ihli, AS Schenk, S Rosenfeldt, K Wakonig, M Holler, G Falini, L Pasquini, E Delacou, J Buckman, TS Glen, T Kress, EHR Tsai, DG Reid, MJ Duer, M Cusack, F Nudelman

Nat Commun

(2021)

5383

(doi: 10.1038/s41467-021-25613-4)

On the "Matsubara heating" of overtone intensities and Fermi splittings.

RL Benson, SC Althorpe

J Chem Phys

(2021)

155

104107

(doi: 10.1063/5.0056829)

Lanthanide-based single-molecule magnets: A rational design by chemical intuition

DC Izuogu

(2021)

(doi: 10.17863/CAM.85023)

In silico approaches in organ toxicity hazard assessment: current status and future needs in predicting liver toxicity.

A Bassan, VM Alves, A Amberg, LT Anger, S Auerbach, L Beilke, A Bender, MTD Cronin, KP Cross, J-H Hsieh, N Greene, R Kemper, MT Kim, M Mumtaz, T Noeske, M Pavan, J Pletz, DP Russo, Y Sabnis, M Schaefer, DT Szabo, J-P Valentin, J Wichard, D Williams, D Woolley, C Zwickl, GJ Myatt

Computational toxicology (Amsterdam, Netherlands)

(2021)

100187

(doi: 10.1016/j.comtox.2021.100187)

Myths of high-throughput experimentation and automation in chemistry

MJ Gaunt, JM Janey, DM Schultz, T Cernak

Chem

(2021)

2259

(doi: 10.1016/j.chempr.2021.08.012)

Understanding the interaction of organic corrosion inhibitors with copper at the molecular scale: Benzotriazole on Cu(110)

M Turano, M Walker, F Grillo, C Gattinoni, J Edmondson, O Adesida, G Hunt, P Kirkman, NV Richardson, CJ Baddeley, A Michaelides, G Costantini

Applied Surface Science

(2021)

570

151206

(doi: 10.1016/j.apsusc.2021.151206)

Visible light-mediated radical fluoromethylation via halogen atom transfer activation of fluoroiodomethane.

PJ Deneny, R Kumar, MJ Gaunt

Chemical science

(2021)

12812

(doi: 10.1039/d1sc04554g)

The Influence of Chemical and Mineral Compositions on the Parameterization of Immersion Freezing by Volcanic Ash Particles

NS Umo, R Ullrich, EC Maters, I Steinke, N Benker, K Höhler, R Wagner, PG Weidler, GA Hoshyaripour, A Kiselev, U Kueppers, K Kandler, DB Dingwell, T Leisner, O Möhler

Journal of Geophysical Research: Atmospheres

(2021)

126

e2020JD033356

(doi: 10.1029/2020JD033356)

Challenges in modelling diffusiophoretic transport

S Ramírez-Hinestrosa, D Frenkel

(2021)

(doi: 10.48550/arxiv.2109.03416)

Impacts of Hydroperoxymethyl Thioformate on the Global Marine Sulfur Budget

MAH Khan, TJ Bannan, R Holland, DE Shallcross, AT Archibald, E Matthews, A Back, J Allan, H Coe, P Artaxo, CJ Percival

ACS Earth and Space Chemistry

(2021)

2577

(doi: 10.1021/acsearthspacechem.1c00218)

Inhibition of Class A β-Lactamase (TEM-1) by Narrow Fractions of Humic Substances

TA Mikhnevich, AV Vyatkina Turkova, VG Grigorenko, MY Rubtsova, GD Rukhovich, MA Letarova, DS Kravtsova, SA Vladimirov, AA Orlov, EN Nikolaev, A Zherebker, IV Perminova

ACS Omega

(2021)

23873

(doi: 10.1021/acsomega.1c02841)

Truce–Smiles Rearrangements by Strain Release: Harnessing Primary Alkyl Radicals for Metal‐Free Arylation

DM Whalley, J Seayad, MF Greaney

Angew Chem Int Ed Engl

(2021)

22219

(doi: 10.1002/anie.202108240)