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  • Currently displaying 3461 - 3480 of 30921 publications
Author(s)
Publication title
Journal Name
Publication year
Functional polymers from CO2 as feedstock
CWS Yeung, GEKK Seah, AYX Tan, SY Tee, JYC Lim, SS Goh
(2023)
Chapter 8 Free-energy calculations
D Frenkel, B Smit
(2023)
Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions
CC Lam, JM Goodman
Chemical Science
(2023)
14
Thermodynamics and statistical mechanics
D Frenkel, B Smit
(2023)
Introduction
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
Configurational-bias Monte Carlo
D Frenkel, B Smit
(2023)
In silico prediction of protodeboronation by a mechanistic DFT-aided algorithm
DS Wigh, M Tissot, P Pasau, JM Goodman, AA Lapkin
Aiche Annual Meeting Conference Proceedings
(2023)
2023-November
Free energy of chain molecules
D Frenkel, B Smit
(2023)
Preface to the third edition
D Frenkel, B Smit
(2023)
Monte Carlo simulations in various ensembles
D Frenkel, B Smit
(2023)
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
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 5 Computer experiments
D Frenkel, B Smit
(2023)
Expert perceptions of game-changing innovations towards net zero
S Perdana, G Xexakis, K Koasidis, M Vielle, A Nikas, H Doukas, A Gambhir, A Anger-Kraavi, E May, B McWilliams, B Boitier
Energy Strategy Reviews
(2023)
45
Understanding the limits of Li-NMC811 half-cells
RC McNulty, E Hampson, LN Cutler, CP Grey, WM Dose, LR Johnson
Journal of Materials Chemistry A
(2023)
11
Concerted versus stepwise mechanisms of cyclic proton transfer: Experiments, simulations, and current challenges
Y-H Cheng, Y-C Zhu, X-Z Li, W Fang
Chinese Physics B
(2023)
32
Temperature dependent fabrication of various rod and rhombohedral-shaped mesoporous Co3O4 crystals and their capability towards elimination of toxic Cr(vi) ions from the aquatic environment
U Sengupta, A Mukherjee, M Periyasamy, S Mukhopadhyay, KJ Jenkinson, AEH Wheatley, A Kar
New Journal of Chemistry
(2023)
47
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
Minimum in the pressure dependence of the interfacial free energy between ice Ih and water
PMD Hijes, JR Espinosa, C Vega, C Dellago
(2022)