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  • Currently displaying 2021 - 2040 of 29636 publications
Author(s)
Publication title
Journal Name
Publication year
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
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
Mixed titanium/tin vacancy-ordered double perovskites (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br)
S Liga, SR Kavanagh, A Walsh, DO Scanlon, G Konstantatos
(2023)
Fully First-Principles Surface Spectroscopy with Machine Learning
Y Litman, J Lan, Y Nagata, DM Wilkins
Journal of Physical Chemistry Letters
(2023)
14
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
J Am Chem Soc
(2023)
145
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
WC Witt, C van der Oord, E Gelžinytė, T Järvinen, A Ross, JP Darby, CH Ho, WJ Baldwin, M Sachs, J Kermode, N Bernstein, G Csányi, C Ortner
(2023)
Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT
BX Shi, RJ Nicholls, JR Yates
Physical Review B
(2023)
108
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity.
Nicy, R Collepardo-Guevara, JA Joseph, DJ Wales
QRB discovery
(2023)
4
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
Author Correction: Sensing the DNA-mismatch tolerance of catalytically inactive Cas9 via barcoded DNA nanostructures in solid-state nanopores
SE Sandler, NE Weckman, S Yorke, A Das, K Chen, R Gutierrez, UF Keyser
Nature Biomedical Engineering
(2023)
8
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 ed. in English)
(2023)
62
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)
7
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
Editorial overview: Artificial intelligence (AI) methodology in structural biology.
A Bender, C de Graaf, NM O'Boyle
Curr Opin Struct Biol
(2023)
82
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
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
Spatiotemporal distribution of pollutants and impact of local meteorology on source influence on pollutants' level in a traffic air-shed in Lagos megacity, Nigeria
AP Olufemi, OG Fawole, OK Owoade, OAM Popoola, RL Jones, AB Toyeje, PO Abiodun, OR Omokungbe, OE Abiye, LA Sunmonu
Environ Monit Assess
(2023)
195
Quantum Nuclear Delocalization and its Rovibrational Fingerprints.
I Simkó, C Schran, F Brieuc, C Fábri, O Asvany, S Schlemmer, D Marx, AG Császár
Angew Chem Int Ed Engl
(2023)
62
Metal-Organic Framework Supercapacitors: Challenges and Opportunities
S-J Shin, J Gittins, C Balhatchet, A Walsh, A Forse
(2023)
Electrochemical and genetic tools for analysing and engineering bioenergetic processes in cyanobacteria
J Lawrence
(2023)