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Currently displaying 3261 - 3280 of 29346 publications

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

RL Benson, SC Althorpe

– The Journal of Chemical Physics

(2021)

155,

104107

(doi: 10.1063/5.0056829)

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

– Nature Communications

(2021)

12,

5383

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

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

(2021)

20,

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)

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)

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

PJ Deneny, R Kumar, MJ Gaunt

– Chemical science

(2021)

12,

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,

ARTN e2020JD033356

(doi: 10.1029/2020jd033356)

Minimal Design Principles for Icosahedral Virus Capsids

M Martín-Bravo, JMG Llorente, J Hernández-Rojas, DJ Wales

– ACS Nano

(2021)

15,

14873

(doi: 10.1021/acsnano.1c04952)

Truce-Smiles Rearrangements by Strain Release: Harnessing Primary Alkyl Radicals for Metal-Free Arylation.

DM Whalley, J Seayad, MF Greaney

– Angewandte Chemie (International ed. in English)

(2021)

60,

22219

(doi: 10.1002/anie.202108240)

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)

Overcoming Metastable CO2 Adsorption in a Bulky Diamine-Appended Metal–Organic Framework

B Dinakar, AC Forse, HZH Jiang, Z Zhu, J-H Lee, EJ Kim, ST Parker, CJ Pollak, RL Siegelman, PJ Milner, JA Reimer, JR Long

– Journal of the American Chemical Society

(2021)

143,

15258

(doi: 10.1021/jacs.1c06434)

Iron(II)-Catalyzed Aerobic Biomimetic Oxidation of N-Heterocycles.

S Manna, W-J Kong, J-E Bäckvall

– Chemistry – A European Journal

(2021)

27,

13725

(doi: 10.1002/chem.202102483)

New Frontiers for Machine Learning in Protein Science.

AS Morgunov, KL Saar, M Vendruscolo, TPJ Knowles

– Journal of molecular biology

(2021)

433,

167232

(doi: 10.1016/j.jmb.2021.167232)

Aggregation Condition–Structure Relationship of Mouse Prion Protein Fibrils

J Fridmanis, Z Toleikis, T Sneideris, M Ziaunys, R Bobrovs, V Smirnovas, K Jaudzems

– Int J Mol Sci

(2021)

22,

9635

(doi: 10.3390/ijms22179635)

Halogen-Bonding Strapped Porphyrin BODIPY Rotaxanes for Dual Optical and Electrochemical Anion Sensing.

Y Cheong Tse, R Hein, EJ Mitchell, Z Zhang, PD Beer

– Chemistry (Weinheim an der Bergstrasse, Germany)

(2021)

27,

14550

(doi: 10.1002/chem.202102493)

Single-route delaminated clay composites for efficient visible-light photo-mineralization of antibiotic-resistant bacteria and associated genes in water

CG Ugwuja, D Olorunnisola, A Ogunlaja, OO Adelowo, A Taubert, GA Kolawole, OD Olukanni, JN Uwanibe, AT Kayode, P Hesemann, D Fatta-Kassinos, TAM Msagati, OA Folarin, SM Clarke, EI Unuabonah

– Applied Catalysis B: Environmental

(2021)

292,

120143

(doi: 10.1016/j.apcatb.2021.120143)

Protein Structure Prediction Using a Maximum Likelihood Formulation of a Recurrent Geometric Network

G Qi, MR Tollefson, RA Gogal, RJH Smith, M AlQuraishi, MJ Schnieders

(2021)

2021.09.03.458873

(doi: 10.1101/2021.09.03.458873)

Assessment of Therapeutic Antibody Developability by Combinations of In Vitro and In Silico Methods

A-M Wolf Pérez, N Lorenzen, M Vendruscolo, P Sormanni