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Yusuf Hamied Department of Chemistry

 

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  • Currently displaying 1321 - 1340 of 29319 publications
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)
Global analysis of energy landscapes for materials modeling: A test case for C60.
G Csányi, JWR Morgan, DJ Wales
– The Journal of Chemical Physics
(2023)
159,
104107
(doi: 10.1063/5.0167857)
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)
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)
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)
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)
4,
e7
(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)
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,
335
(doi: 10.1038/s41551-023-01099-x)
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)
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,
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
– J Chem Phys
(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)
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
– Environmental monitoring and assessment
(2023)
195,
1126
(doi: 10.1007/s10661-023-11757-x)
Quantum Nuclear Delocalization and its Rovibrational Fingerprints
I Simkó, C Schran, F Brieuc, C Fábri, O Asvany, S Schlemmer, D Marx, AG Császár
– Angewandte Chemie - International Edition
(2023)
62,
e202306744
(doi: 10.1002/anie.202306744)
Metal-Organic Framework Supercapacitors: Challenges and Opportunities
S-J Shin, J Gittins, C Balhatchet, A Walsh, A Forse
(2023)
(doi: 10.26434/chemrxiv-2023-nnw1v-v2)
Active–passive mixtures with bulk loading: a minimal active engine in one dimension
JF Derivaux, RL Jack, ME Cates
– Journal of Statistical Mechanics Theory and Experiment
(2023)
2023,
083212
(doi: 10.1088/1742-5468/acecfa)

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