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  • Currently displaying 3321 - 3340 of 30703 publications
Author(s)
Publication title
Journal Name
Publication year
Free energy of chain molecules
D Frenkel, B Smit
(2023)
Energy Landscapes for Proteins Described by the Unres Coarse-Grained Potential
PA Wesołowski, AK Sieradzan, MJ Winnicki, JW Morgan, DJ Wales
(2023)
Accelerating Monte Carlo sampling
D Frenkel, B Smit
(2023)
Targeted delivery of nanoparticles to a heterogeneous crude oil zone in an unsaturated porous medium
N Jaberi, S Linley, NR Thomson
Environmental Science: Water Research & Technology
(2023)
9
Reducing non-radiative voltage losses in organic solar cells using molecular encapsulation
A Sharma, L Sharma, J Bertrandie, DR Villalva, Y Gao, CSP De Castro, J Troughton, J Gorenflot, F Laquai, H Bronstein, D Baran
Materials Chemistry Frontiers
(2023)
7
Chapter 6 Monte Carlo simulations in various ensembles
D Frenkel, B Smit
(2023)
Development of novel lysine targeting covalent inhibitors for Bruton’s tyrosine kinase and casein kinase 2 and synthesis of novel hybrid androgen receptor inhibitors
RC Bizga Nicolescu
(2023)
Functional polymers from CO2 as feedstock
CWS Yeung, GEKK Seah, AYX Tan, SY Tee, JYC Lim, SS Goh
(2023)
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
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
Enantioselective C–C bond formation in complex multicatalytic systems
L Veth, P Dydio
(2023)
73
Chapter 16 Mesoscopic fluid models
D Frenkel, B Smit
(2023)
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
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
Cation disorder dominates the defect chemistry of high-voltage LiMn1.5Ni0.5O4 (LMNO) spinel cathodes
J Cen, B Zhu, SR Kavanagh, AG Squires, DO Scanlon
Journal of Materials Chemistry A
(2023)
11
Water oxidation and oxygen reduction reactions: A mechanistic perspective
S Chattopadhyay, S Samanta, A Dey
(2023)
81
Chapter 4 Molecular Dynamics simulations
D Frenkel, B Smit
(2023)
Substituent effects on aromatic interactions in water †
G Tobajas-Curiel, Q Sun, JKM Sanders, P Ballester, CA Hunter
Chemical Science
(2023)
14
Minimum in the pressure dependence of the interfacial free energy between ice Ih and water
PMD Hijes, JR Espinosa, C Vega, C Dellago
(2022)
Ultrahigh-Throughput Directed Evolution of a Metal-Free α/β-Hydrolase with a Cys-His-Asp Triad into an Efficient Phosphotriesterase.
JD Schnettler, OJ Klein, TS Kaminski, P-Y Colin, F Hollfelder
Journal of the American Chemical Society
(2022)
145