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Currently displaying 941 - 960 of 29372 publications

Extension, Development and Evaluation of the representation of the OH-initiated DMS oxidation mechanism in the MCM v3.3.1 framework

L Jacob, C Giorio, AT Archibald

– Atmospheric Chemistry and Physics (ACP)

(2024)

(doi: 10.5194/acp-24-3329-2024)

Folded Spectrum VQE: A Quantum Computing Method for the Calculation of Molecular Excited States

L Cadi Tazi, AJW Thom

– Journal of Chemical Theory and Computation

(2024)

20,

2491

(doi: 10.1021/acs.jctc.3c01378)

Deciphering ACE2-RBD binding affinity through peptide scanning: A molecular dynamics simulation approach

J Tang, R Hu, Y Liu, J Liu, G Wang, J Lv, L Cheng, T He, Y Liu, P-L Shao, B Zhang

– Computers in Biology and Medicine

(2024)

173,

108325

(doi: 10.1016/j.compbiomed.2024.108325)

CanGWhandle multireference systems?

A Ammar, A Marie, M Rodríguez-Mayorga, HGA Burton, P-F Loos

– J Chem Phys

(2024)

160,

114101

(doi: 10.1063/5.0196561)

Can $GW$ Handle Multireference Systems?

A Ammar, A Marie, M Rodríguez-Mayorga, HGA Burton, P-F Loos

– Journal of Chemical Physics

(2024)

(doi: 10.48550/arxiv.2401.03745)

Nanoparticle-Catalyzed Transamination under Tumor Microenvironment Conditions: A Novel Tool to Disrupt the Pool of Amino Acids and GSSG in Cancer Cells

J Bonet-Aleta, JV Alegre-Requena, J Martin-Martin, M Encinas-Gimenez, A Martín-Pardillos, P Martin-Duque, JL Hueso, J Santamaria

– Nano Letters

(2024)

24,

4091

(doi: 10.1021/acs.nanolett.3c04947)

Multicomponent Synthesis of α‑Branched Amines via a Zinc-Mediated Carbonyl Alkylative Amination Reaction

JM Phelps, R Kumar, JD Robinson, JCK Chu, NJ Flodén, S Beaton, MJ Gaunt

– Journal of the American Chemical Society

(2024)

146,

9045

(doi: 10.1021/jacs.3c14037)

Palladium (II)-Catalyzed C−H Activation with Bifunctional Ligands: From Curiosity to Industrialization

K Wu, N Lam, DA Strassfeld, Z Fan, JX Qiao, T Liu, D Stamos, J-Q Yu

– Angewandte Chemie International Edition

(2024)

63,

e202400509

(doi: 10.1002/anie.202400509)

Insights into charge transfer dynamics of Li batteries through temperature-dependent electrochemical impedance spectroscopy (EIS) utilizing symmetric cell configuration

MA Zabara, G Katırcı, FE Civan, A Yürüm, SA Gürsel, B Ülgüt

– Electrochimica Acta

(2024)

485,

144080

(doi: 10.1016/j.electacta.2024.144080)

Electrostatic [FeFe]-hydrogenase-carbon nitride assemblies for efficient solar hydrogen production.

Y Liu, C Pulignani, S Webb, SJ Cobb, S Rodríguez-Jiménez, D Kim, RD Milton, E Reisner

– Chemical Science

(2024)

15,

6088

(doi: 10.1039/d4sc00640b)

Suppression of Dexter transfer by covalent encapsulation for efficient matrix-free narrowband deep blue hyperfluorescent OLEDs.

H-H Cho, DG Congrave, AJ Gillett, S Montanaro, HE Francis, V Riesgo-Gonzalez, J Ye, R Chowdury, W Zeng, MK Etherington, J Royakkers, O Millington, AD Bond, F Plasser, JM Frost, CP Grey, A Rao, RH Friend, NC Greenham, H Bronstein

– Nat Mater

(2024)

23,

(doi: 10.1038/s41563-024-01812-4)

Translational eigenstates of He@C60 from four-dimensional ab initio potential energy surfaces interpolated using Gaussian process regression.

K Panchagnula, D Graf, FEA Albertani, AJW Thom

– The Journal of Chemical Physics

(2024)

160,

104303

(doi: 10.1063/5.0197903)

Estimating the causal effect of temperature on ozone air pollution

S Hickman, P Griffiths, P Nowack, A Archibald

(2024)

(doi: 10.5194/egusphere-egu24-12694)

Rationale for the extrapolation procedure in selected configuration interaction.

HGA Burton, P-F Loos

– Journal of Chemical Physics

(2024)

160,

104102

(doi: 10.1063/5.0192458)

Ligand-Directed Self-Assembly of Organic-Semiconductor/Quantum-Dot Blend Films Enables Efficient Triplet Exciton-Photon Conversion.

V Gray, DTW Toolan, S Dowland, JR Allardice, MP Weir, Z Zhang, J Xiao, A Klimash, JF Winkel, EK Holland, GM Fregoso, JE Anthony, H Bronstein, R Friend, AJ Ryan, RAL Jones, NC Greenham, A Rao

– Journal of the American Chemical Society

(2024)

146,

7763

(doi: 10.1021/jacs.4c00125)

Low-temperature open-atmosphere growth of WO 3 thin films with tunable and high-performance photoresponse

Z Sun, S Bhattacharjee, M Xiao, W Li, MO Hill, RA Jagt, LV Delumeau, KP Musselman, E Reisner, J MacManus-Driscoll

– Journal of Materials Chemistry C

(2024)

12,

4779

(doi: 10.1039/d3tc02257a)