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Currently displaying 1421 - 1440 of 29458 publications

The Implications of Particle Morphology on the Capacity Retention, Side Reactions, and Impedance Build-Up of Nickel-Rich NCMs upon Cycling in Full-Cells: Poly- vs. Single-Crystalline NCM851005

S Oswald, M Bock, HA Gasteiger

– Journal of the Electrochemical Society

(2023)

170,

090505

(doi: 10.1149/1945-7111/acf3a1)

Ganglioside Lipids Inhibit the Aggregation of the Alzheimer’s Related Peptide Amyloid-β

Z Toprakcioglu, A Jayaram, T Knowles

(2023)

(doi: 10.1101/2023.09.10.556751)

Accurate Calculation of Many-Body Energies in Water Clusters Using a Classical Geometry-Dependent Induction Model.

KM Herman, AJ Stone, SS Xantheas

– J Chem Theory Comput

(2023)

19,

6805

(doi: 10.1021/acs.jctc.3c00575)

Global analysis of energy landscapes for materials modeling: A test case for C60.

G Csányi, JWR Morgan, DJ Wales

– J Chem Phys

(2023)

159,

104107

(doi: 10.1063/5.0167857)

Energy landscapes for proteins described by the UNRES coarse-grained potential.

PA Wesołowski, AK Sieradzan, MJ Winnicki, JWR Morgan, DJ Wales

– Biophysical Chemistry

(2023)

303,

107107

(doi: 10.1016/j.bpc.2023.107107)

Catalytic degradation of benzene at room temperature over FeN4O2 sites embedded in porous carbon.

H Ding, L Xue, J Cui, Y Wang, D Zhao, X Zhi, R Liu, J Fu, S Liu, B Fu, J Shi, X Xu, GK Li

– Journal of hazardous materials

(2023)

460,

132520

(doi: 10.1016/j.jhazmat.2023.132520)

Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT

BX Shi, RJ Nicholls, JR Yates

– Physical Review B

(2023)

108,

115112

(doi: 10.1103/PhysRevB.108.115112)

Chemoenzymatic Photoreforming: A Sustainable Approach for Solar Fuel Generation from Plastic Feedstocks.

S Bhattacharjee, C Guo, E Lam, JM Holstein, M Rangel Pereira, CM Pichler, C Pornrungroj, M Rahaman, T Uekert, F Hollfelder, E Reisner

– Journal of the American Chemical Society

(2023)

145,

20355

(doi: 10.1021/jacs.3c05486)

Fully First-Principles Surface Spectroscopy with Machine Learning.

Y Litman, J Lan, Y Nagata, DM Wilkins

– The journal of physical chemistry letters

(2023)

14,

8175

(doi: 10.1021/acs.jpclett.3c01989)

ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion

WC Witt, CVD Oord, E Gelžinytė, T Järvinen, A Ross, JP Darby, CH Ho, WJ Baldwin, M Sachs, J Kermode, N Bernstein, G Csányi, C Ortner

(2023)

(doi: 10.48550/arxiv.2309.03161)

(link to publication)

Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity

Nicy, R Collepardo-Guevara, JA Joseph, DJ Wales

– QRB Discov

(2023)

(doi: 10.1017/qrd.2023.5)

Sodium Tetrakis(hexafluoroisopropyloxy)aluminates: Synthesis and Electrochemical Characterisation of a Room‐Temperature Solvated Ionic Liquid

DMC Ould, S Menkin, HE Smith, V Riesgo-González, TH Smith, MNB Chinn, E Jónsson, AD Bond, CP Grey, DS Wright

– Chemelectrochem

(2023)

11,

e202300381

(doi: 10.1002/celc.202300381)

A Supramolecular Naphthalene Diimide Radical Anion with Efficient NIR‐II Photothermal Conversion for E. coli‐Responsive Photothermal Therapy

H Hu, Y-Y Zhang, H Ma, Y Yang, S Mei, J Li, J-F Xu, X Zhang

– Angewandte Chemie International Edition

(2023)

62,

e202308513

(doi: 10.1002/anie.202308513)

Correction to: Sensing the DNA-mismatch tolerance of catalytically inactive Cas9 via barcoded DNA nanostructures in solid-state nanopores (Nature Biomedical Engineering, (2023), 8, 3, (325-334), 10.1038/s41551-023-01078-2)

SE Sandler, NE Weckman, S Yorke, A Das, K Chen, R Gutierrez, UF Keyser

– Nat Biomed Eng

(2023)

335

(doi: 10.1038/s41551-023-01099-x)

Effects of Processing‐Induced Contamination on Organic Electronic Devices

D Simatos, IE Jacobs, I Dobryden, M Nguyen, A Savva, D Venkateshvaran, M Nikolka, J Charmet, LJ Spalek, M Gicevičius, Y Zhang, G Schweicher, DJ Howe, S Ursel, J Armitage, IB Dimov, U Kraft, W Zhang, M Alsufyani, I McCulloch, RM Owens, PM Claesson, TPJ Knowles, H Sirringhaus

– Small Methods

(2023)

e2300476

(doi: 10.1002/smtd.202300476)

Of hopeful narratives and historical injustices - An analysis of just transition narratives in European coal regions

L Hermwille, M Schulze-Steinen, V Brandemann, M Roelfes, Z Vrontisi, E Kesküla, A Anger-Kraavi, Ł Trembaczowski, W Mandrysz, R Muster, A Zygmunt-Ziemianek

– Energy Research and Social Science

(2023)

104,

103263

(doi: 10.1016/j.erss.2023.103263)

wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows

E Gelžinytė, S Wengert, TK Stenczel, HH Heenen, K Reuter, G Csányi, N Bernstein

– Journal of Chemical Physics

(2023)

159,

124801

(doi: 10.1063/5.0156845)

Editorial overview: Artificial intelligence (AI) methodology in structural biology

A Bender, C de Graaf, NM O'Boyle

– Current opinion in structural biology

(2023)

82,

102676

(doi: 10.1016/j.sbi.2023.102676)

Vitamin B₁₂ bioaccumulation in Chlorella vulgaris grown on food waste-derived anaerobic digestate

KP Papadopoulos, MF de Souza, L Archer, ACZ Illanes, EL Harrison, F Taylor, MP Davey, DA Gallardo, AJ Komakech, S Radmehr, A Holzer, E Meers, AG Smith, P Mehrshahi

– Algal Research

(2023)

75,

103290

(doi: 10.1016/j.algal.2023.103290)