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  • Currently displaying 3121 - 3140 of 30389 publications
Author(s)
Publication title
Journal Name
Publication year
Understanding Molecular Simulation: From Algorithms to Applications, Third Edition
(2023)
Automated pipetting robot for proxy high-throughput viscometry of Newtonian fluids
BW Soh, A Chitre, WY Lee, D Bash, JN Kumar, K Hippalgaonkar
Digital Discovery
(2023)
2
Catalytic, asymmetric carbon–nitrogen bond formation using metal nitrenoids: from metal–ligand complexes via metalloporphyrins to enzymes
A Fanourakis, RJ Phipps
Chemical Science
(2023)
14
Exploring the chemical space of phenyl sulfide oxidation by automated optimization
P Mueller, A Vriza, AD Clayton, OS May, N Govan, S Notman, SV Ley, TW Chamberlain, RA Bourne
Reaction Chemistry & Engineering
(2023)
8
Plasmonic noble metal (Ag and Au) nanoparticles: From basics to colorimetric sensing applications
N Fahimi-Kashani, A Orouji, M Ghamsari, SK Sahoo, MR Hormozi-Nezhad
(2023)
Chapter Fourteen Convergence of Møller–Plesset perturbation theory for excited reference states
D-G Oprea, HGA Burton
(2023)
88
Water oxidation and oxygen reduction reactions: A mechanistic perspective
S Chattopadhyay, S Samanta, A Dey
(2023)
81
Chapter Ten Spin-constrained Hartree–Fock and the generator coordinate method for the 2-site Hubbard model
S De Baerdemacker, A Ayati, HGA Burton, X De Vriendt, P Bultinck, G Acke
(2023)
88
Sea ice mechanics
F Paul, C Schwarz, RR Audh, J Bluhm, S Johnson, K MacHutchon, T Mielke, A Mishra, T Rampai, T Ricken, A Schwarz, S Skatulla, A Thom, R Verrinder, JR Schr�der, M Vichi, DC Lupascu
Computer Methods in Material Science
(2023)
23
Chapter 7 Molecular Dynamics in various ensembles
D Frenkel, B Smit
(2023)
Long-ranged interactions
D Frenkel, B Smit
(2023)
Quinone-functionalised carbons as new materials for electrochemical carbon dioxide capture
NA Hartley, SM Pugh, Z Xu, DCY Leong, A Jaffe, AC Forse
Journal of Materials Chemistry A
(2023)
11
Chapter 2 Thermodynamics and statistical mechanics
D Frenkel, B Smit
(2023)
A formal framework for security testing of automotive over-the-air update systems
R Kirk, HN Nguyen, J Bryans, SA Shaikh, C Wartnaby
Journal of Logical and Algebraic Methods in Programming
(2023)
130
Modulated self-assembly of hcp topology MOFs of Zr/Hf and the extended 4,4′-(ethyne-1,2-diyl)dibenzoate linker
SS Boyadjieva, FCN Firth, MR Alizadeh Kiapi, D Fairen-Jimenez, S Ling, MJ Cliffe, RS Forgan
Crystengcomm
(2023)
25
Chapter 12 Configurational-bias Monte Carlo
D Frenkel, B Smit
(2023)
Cation disorder dominates the defect chemistry of high-voltage LiMn 1.5 Ni 0.5 O 4 (LMNO) spinel cathodes
J Cen, B Zhu, SR Kavanagh, AG Squires, DO Scanlon
Journal of Materials Chemistry A
(2023)
11
Preface to the second edition
D Frenkel, B Smit
(2023)
Preface to first edition
D Frenkel, B Smit
(2023)
Replication of synthetic recognition-encoded oligomers by ligation of trimer building blocks
D Núñez-Villanueva, CA Hunter
Organic Chemistry Frontiers
(2023)
10