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  • Currently displaying 2041 - 2060 of 29292 publications
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14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
KM Jablonka, Q Ai, A Al-Feghali, S Badhwar, JD Bocarsly, AM Bran, S Bringuier, LC Brinson, K Choudhary, D Circi, S Cox, WAD Jong, ML Evans, N Gastellu, J Genzling, MV Gil, AK Gupta, Z Hong, A Imran, S Kruschwitz, A Labarre, J Lála, T Liu, S Ma, S Majumdar, GW Merz, N Moitessier, E Moubarak, B Mouriño, B Pelkie, M Pieler, MC Ramos, B Ranković, SG Rodriques, JN Sanders, P Schwaller, M Schwarting, J Shi, B Smit, BE Smith, JV Herck, C Völker, L Ward, S Warren, B Weiser, S Zhang, X Zhang, GA Zia, A Scourtas, KJ Schmidt, I Foster, AD White, B Blaiszik
(2023)
Enantiopure FeII 4L4 cages bind steroids stereoselectively
Li, TK Ronson, R Lavendomme, Z Huang, C Fuertes-Espinosa, D Zhang, JR Nitschke
Chem
(2023)
9
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
WITHDRAWN: Corrigendum to ‘Hypochlorite-induced oxidation promotes aggregation and reduces toxicity of amyloid beta 1–42’ [Redox Biol. 63 (2023) 102736]
NB Mañucat-Tan, A Chowdhury, R Cataldi, RZ Abdullah, JR Kumita, AR Wyatt
Redox Biology
(2023)
Quinone-functionalised carbons as new materials for electrochemical carbon dioxide capture
NA Hartley, SM Pugh, Z Xu, DC Leong, A Jaffe, AC Forse
(2023)
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)
21
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
Biotechnology advances
(2023)
67
Seasonal, interannual and decadal 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)
23
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
Chem Sci
(2023)
14
Correction to “Tracking and Understanding Dynamics of Atoms and Clusters of Late Transition Metals with In-Situ DRIFT and XAS Spectroscopy Assisted by DFT”
BB Sarma, J Jelic, D Neukum, DE Doronkin, X Huang, S Bernart, F Studt, J-D Grunwaldt
The Journal of Physical Chemistry C
(2023)
127
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)
18
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
C13 NMR study of the electronic structure of lithiated graphite
DC Maxwell, CA O'Keefe, C Xu, CP Grey
Physical Review Materials
(2023)
7
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
The Journal of infectious diseases
(2023)
228
Stable and scalable computation of state visitation probabilities in finite Markov chains
DJ Sharpe, DJ Wales
J Chem Phys
(2023)
158
Thermodynamic and kinetic approaches for drug discovery to target protein misfolding and aggregation.
M Vendruscolo
Expert Opin Drug Discov
(2023)
18
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)
Merging bioactivity predictions from cell morphology and chemical fingerprint models using similarity to training data.
S Seal, H Yang, M-A Trapotsi, S Singh, J Carreras-Puigvert, O Spjuth, A Bender
Journal of cheminformatics
(2023)
15
Global sensitivities of reactive N and S gas and particle concentrations anddeposition to precursor emissions reductions
Y Ge, M Vieno, DS Stevenson, P Wind, MR Heal
Atmospheric Chemistry and Physics
(2023)
23
Case report of a patient with unclassified tauopathy with molecular and neuropathological features of both progressive supranuclear palsy and corticobasal degeneration
S Koga, MA Metrick, LI Golbe, A Santambrogio, M Kim, AI Soto-Beasley, RL Walton, MC Baker, CF De Castro, M DeTure, D Russell, BA Navia, C Sandiego, OA Ross, M Vendruscolo, B Caughey, DW Dickson
Acta neuropathologica communications
(2023)
11