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Currently displaying 4761 - 4780 of 30213 publications

Insights Into the Electric Double-Layer Capacitance of the Two-Dimensional Electrically Conductive Metal-Organic Framework Cu3(HHTP)2

JW Gittins, CJ Balhatchet, Y Chen, C Liu, DG Madden, S Britto, M Golomb, A Walsh, D Fairen-Jimenez, S Dutton, AC Forse

(2021)

(doi: 10.26434/chemrxiv.14345681.v2)

A full configuration interaction quantum Monte Carlo study of ScO, TiO, and VO molecules

T Jiang, Y Chen, NA Bogdanov, E Wang, A Alavi, J Chen

The Journal of Chemical Physics

(2021)

154

164302

(doi: 10.1063/5.0046464)

Comparative study of single-atom gold and iridium on CeO2{111}.

CJ Owen, SJ Jenkins

J Chem Phys

(2021)

154

164703

(doi: 10.1063/5.0048953)

Reduced variance analysis of molecular dynamics simulations by linear combination of estimators

SW Coles, E Mangaud, D Frenkel, B Rotenberg

(2021)

(doi: 10.48550/arxiv.2104.05038)

Modelling Mullins effect induced by chain delamination and reattachment

D Qian, F Meng

Polymer

(2021)

222

123608

(doi: 10.1016/j.polymer.2021.123608)

G392E neuroserpin causing the dementia FENIB is secreted from cells but is not synaptotoxic

T Ingwersen, C Linnenberg, E D'Acunto, S Temori, I Paolucci, D Wasilewski, B Mohammadi, J Kirchmair, RC Glen, E Miranda, M Glatzel, G Galliciotti

Sci Rep

(2021)

8766

(doi: 10.1038/s41598-021-88090-1)

Surface Chirality Influences Molecular Rotation upon Desorption

SC Matysik, DJ Wales, SJ Jenkins

Physical Review Letters

(2021)

126

166101

(doi: 10.1103/PhysRevLett.126.166101)

Nature of enhanced brønsted acidity induced by extraframework aluminum in an ultrastabilized faujasite zeolite: An in situ NMR study: Published as part of the Journal of Physical Chemistry virtual special issue "advanced Characterization by Solid-State NMR and in Situ Technology"

B Mezari, PCMM Magusin, SMT Almutairi, EA Pidko, EJM Hensen

The journal of physical chemistry. C, Nanomaterials and interfaces

(2021)

125

9050

(doi: 10.1021/acs.jpcc.1c00356)

Porous Covalent Organic Nanotubes and Toroids: A Carbon Nanotube Analogue

R Banerjee, K Koner, S Karak, S Kandambeth, S Karak, N Thomas, L Leanza, C Perego, L Pesce, R Capelli, M Moun, M Bhakar, TG Ajithkumar, G Pavan

(2021)

(doi: 10.21203/rs.3.rs-360336/v1)

Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization.

A Banerjee, D Jasrasaria, SP Niblett, DJ Wales

The Journal of Physical Chemistry A

(2021)

125

3776

(doi: 10.1021/acs.jpca.1c00903)

Multi-task Bayesian Optimization of Chemical Reactions

K Felton, D Wigh, A Lapkin

(2021)

(doi: 10.26434/chemrxiv.13250216.v2)

Phosphirenium ions as masked phosphenium Catalysts: Mechanistic evaluation and application in synthesis

D Gasperini, SE Neale, MF Mahon, SA Macgregor, RL Webster

ACS Catal

(2021)

5452

(doi: 10.1021/acscatal.1c01133)

Antibody Affinity Governs the Inhibition of SARS-CoV-2 Spike/ACE2 Binding in Patient Serum

S Fiedler, MA Piziorska, V Denninger, AS Morgunov, A Ilsley, AY Malik, MM Schneider, SRA Devenish, G Meisl, V Kosmoliaptsis, A Aguzzi, H Fiegler, TPJ Knowles

ACS Infect Dis

(2021)

2362

(doi: 10.1021/acsinfecdis.1c00047)

A biosensor to gauge protein homeostasis resilience differences in the nucleus compared to cytosol of mammalian cells

CB Raeburn, A Ormsby, NS Moily, D Cox, S Ebbinghaus, A Dickson, G McColl, DM Hatters

(2021)

2021.04.19.440383

(doi: 10.1101/2021.04.19.440383)