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Currently displaying 2561 - 2580 of 30236 publications

Optimizing Jastrow factors for the transcorrelated method

JP Haupt, SM Hosseini, P López Ríos, W Dobrautz, A Cohen, A Alavi

The Journal of Chemical Physics

(2023)

158

224105

(doi: 10.1063/5.0147877)

Understanding and controlling the molecular mechanisms of protein aggregation in mAb therapeutics

KT Pang, YS Yang, W Zhang, YS Ho, P Sormanni, TCT Michaels, I Walsh, S Chia

Biotechnol Adv

(2023)

108192

(doi: 10.1016/j.biotechadv.2023.108192)

Improving comparative analyses of Hi-C data via contrastive self-supervised learning.

H Li, X He, L Kurowski, R Zhang, D Zhao, J Zeng

Briefings in Bioinformatics

(2023)

bbad193

(doi: 10.1093/bib/bbad193)

Synthesis of sp³-rich heterocyclic frameworks by a divergent synthesis strategy

KT Mortensen, DSY Wong, TA King, HF Sore, DR Spring

Organic & biomolecular chemistry

(2023)

4591

(doi: 10.1039/d3ob00351e)

Quinone-functionalised carbons as new materials for electrochemical carbon dioxide capture

NA Hartley, SM Pugh, Z Xu, DC Leong, A Jaffe, AC Forse

(2023)

(doi: 10.26434/chemrxiv-2023-ls7mc-v2)

Structural and dimensional control of porphyrin capsules using Group 15 tris(3-pyridyl) linkers

Á García-Romero, D Miguel, DS Wright, CM Álvarez, R García-Rodríguez

Chemical Science

(2023)

6522

(doi: 10.1039/d3sc02151c)

Seasonal, interannual and decal variability of Tropospheric Ozone in the North Atlantic: Comparison of UM-UKCA and remote sensing observations for 2005-2018

MR Russo, BJ Kerridge, NL Abraham, J Keeble, BG Latter, R Siddans, J Weber, PT Griffiths, JA Pyle, AT Archibald

Atmospheric Chemistry and Physics

(2023)

6169

(doi: 10.5194/acp-23-6169-2023)

Correction: Tracking and Understanding Dynamics of Atoms and Clusters of Late Transition Metals with In-Situ DRIFT and XAS Spectroscopy Assisted by DFT (J. Phys. Chem. C (2023) 127: 6 (3032-3046) DOI: 10.1021/acs.jpcc.2c07263)

BB Sarma, J Jelic, D Neukum, DE Doronkin, X Huang, S Bernart, F Studt, J-D Grunwaldt

Journal of Physical Chemistry C

(2023)

127

11419

(doi: 10.1021/acs.jpcc.3c03075)

Fragment-Merging Strategies with Known Pyrimidine Scaffolds Targeting Dihydrofolate Reductase from Mycobacterium tuberculosis

T Kirkman, S Fun Tan, SM Chavez-Pacheco, A Hammer, C Abell, M Tosin, AG Coyne, MVB Dias

ChemMedChem

(2023)

e202300240

(doi: 10.1002/cmdc.202300240)

¹³C NMR study of the electronic structure of lithiated graphite

DC Maxwell, CA O'Keefe, C Xu, CP Grey

Physical Review Materials

(2023)

065402

(doi: 10.1103/PhysRevMaterials.7.065402)

De Novo Human Angiotensin-Converting Enzyme 2 Decoy NL-CVX1 Protects Mice From Severe Disease After Severe Acute Respiratory Syndrome Coronavirus 2 Infection.

M Rebelo, C Tang, AR Coelho, C Labão-Almeida, MM Schneider, L Tatalick, P Ruivo, MP de Miranda, A Gomes, T Carvalho, MJ Walker, H Ausserwoeger, J Pedro Simas, M Veldhoen, TPJ Knowles, D-A Silva, D Shoultz, GJL Bernardes

Journal of Infectious Diseases

(2023)

228

723

(doi: 10.1093/infdis/jiad135)

Thermodynamic and kinetic approaches for drug discovery to target protein misfolding and aggregation.

M Vendruscolo

Expert opinion on drug discovery

(2023)

881

(doi: 10.1080/17460441.2023.2221024)

Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water

LJ Farren, N Sharifi, SM Clarke, RI Slavchov

J Chem Phys

(2023)

158

214503

(doi: 10.1063/5.0137052)

Stable and scalable computation of state visitation probabilities in finite Markov chains.

DJ Sharpe, DJ Wales

J Chem Phys

(2023)

158

211103

(doi: 10.1063/5.0154772)

Quantifying collective interactions in biomolecular phase separation

H Ausserwöger, D Qian, G Krainer, E de Csilléry, TJ Welsh, T Sneideris, TM Franzmann, S Qamar, NA Erkamp, J Nixon-Abell, M Kar, P St George-Hyslop, AA Hyman, S Alberti, RV Pappu, TPJ Knowles

(2023)

(doi: 10.1101/2023.05.31.543137)