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Currently displaying 1421 - 1440 of 29644 publications

Computational predictions and reactivity analyses of organic reactions

CC Lam

(2024)

Multi-Variable Multi-Metric Optimization of Self-Assembled Photocatalytic CO2 Reduction Performance Using Machine Learning Algorithms

SA Bonke, G Trezza, L Bergamasco, H Song, S Rodríguez-Jiménez, L Hammarström, E Chiavazzo, E Reisner

J Am Chem Soc

(2024)

146

15648

(doi: 10.1021/jacs.4c01305)

Single-Scan Heteronuclear 13C-15N J-Coupling NMR Observations Enhanced by Dissolution Dynamic Nuclear Polarization

K Singh, L Frydman

The Journal of Physical Chemistry Letters

(2024)

5659

(doi: 10.1021/acs.jpclett.4c01190)

Optical materials discovery and design with federated databases and machine learning

V Trinquet, ML Evans, CJ Hargreaves, P-PD Breuck, G-M Rignanese

(2024)

Homogeneous multi-payload antibody-drug conjugates.

T Journeaux, GJL Bernardes

Nat Chem

(2024)

854

(doi: 10.1038/s41557-024-01507-y)

Topology in soft and biological matter

L Tubiana, GP Alexander, A Barbensi, D Buck, JHE Cartwright, M Chwastyk, M Cieplak, I Coluzza, S Čopar, DJ Craik, M Di Stefano, R Everaers, PFN Faísca, F Ferrari, A Giacometti, D Goundaroulis, E Haglund, Y-M Hou, N Ilieva, SE Jackson, A Japaridze, N Kaplan, AR Klotz, H Li, CN Likos, E Locatelli, T López-León, T Machon, C Micheletti, D Michieletto, A Niemi, W Niemyska, S Niewieczerzal, F Nitti, E Orlandini, S Pasquali, AP Perlinska, R Podgornik, R Potestio, NM Pugno, M Ravnik, R Ricca, CM Rohwer, A Rosa, J Smrek, A Souslov, A Stasiak, D Steer, J Sułkowska, P Sułkowski, DWL Sumners, C Svaneborg, P Szymczak, T Tarenzi, R Travasso, P Virnau, D Vlassopoulos, P Ziherl, S Žumer

Physics Reports

(2024)

1075

(doi: 10.1016/j.physrep.2024.04.002)

Machine learning designs new GCGR/GLP-1R dual agonists with enhanced biological potency

AM Puszkarska, B Taddese, J Revell, G Davies, J Field, DC Hornigold, A Buchanan, TJ Vaughan, LJ Colwell

Nat Chem

(2024)

1436

(doi: 10.1038/s41557-024-01532-x)

X marks the spot: Accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data.

SM Hosseini, A Alavi, P López Ríos

Journal of Chemical Physics

(2024)

160

194104

(doi: 10.1063/5.0206478)

Single-Molecule Stoichiometry of Supramolecular Complexes

A McLean, RL Sala, BW Longbottom, AR Carr, JA McCune, SF Lee, OA Scherman

J Am Chem Soc

(2024)

146

12877

(doi: 10.1021/jacs.4c00611)

Inverted device architecture for high efficiency single-layer organic light-emitting diodes with imbalanced charge transport

X Tan, D Dou, L-L Chua, R-Q Png, DG Congrave, H Bronstein, M Baumgarten, Y Li, PWM Blom, G-JAH Wetzelaer

Nat Commun

(2024)

4107

(doi: 10.1038/s41467-024-48553-1)

Automated optimization of the solubility of a hyper-stable α-amylase

M Ali, M Greenig, M Oeller, M Atkinson, X Xu, P Sormanni

Open Biology

(2024)

240014

(doi: 10.1098/rsob.240014)

Analysis of the global atmospheric background sulfur budget in a multi-model framework

CV Brodowsky, T Sukhodolov, G Chiodo, V Aquila, S Bekki, SS Dhomse, M Höpfner, A Laakso, GW Mann, U Niemeier, G Pitari, I Quaglia, E Rozanov, A Schmidt, T Sekiya, S Tilmes, C Timmreck, S Vattioni, D Visioni, P Yu, Y Zhu, T Peter

Atmospheric Chemistry and Physics

(2024)

5513

(doi: 10.5194/acp-24-5513-2024)