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  • Currently displaying 3261 - 3280 of 30614 publications
Author(s)
Publication title
Journal Name
Publication year
Chapter 9 Free energies of solids
D Frenkel, B Smit
(2023)
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
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
Rare events
D Frenkel, B Smit
(2023)
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
Substituent effects on aromatic interactions in water
G Tobajas-Curiel, Q Sun, JKM Sanders, P Ballester, CA Hunter
Chemical Science
(2023)
14
Long-ranged interactions
D Frenkel, B Smit
(2023)
Understanding Molecular Simulation
(2023)
Mesoscopic fluid models
D Frenkel, B Smit
(2023)
Functional polymers from CO2 as feedstock
CWS Yeung, GEKK Seah, AYX Tan, SY Tee, JYC Lim, SS Goh
(2023)
Spatio-temporal variation of C-PM2.5 (composition based PM2.5) sources using PMF*PMF (double-PMF) and single-combined PMF technique on real-time non-refractory, BC and elemental measurements during post-monsoon and winter at two sites in Delhi, India
AK Shukla, SN Tripathi, F Canonaco, V Lalchandani, R Sahu, D Srivastava, J Dave, NM Thamban, S Gaddamidi, L Sahu, M Kumar, V Singh, N Rastogi
Atmospheric Environment
(2023)
293
Ultrahigh overall-performance phase-change memory by yttrium dragging
B Liu, K Li, J Zhou, L Wu, Z Song, W Zhao, SR Elliott, Z Sun
Journal of Materials Chemistry C
(2023)
11
Manipulating morphology and composition in colloidal heterometallic nanopods and nanodendrites
S Ming, AEH Wheatley
Nanoscale
(2023)
15
Monte Carlo simulations in various ensembles
D Frenkel, B Smit
(2023)
Probing the effects of N-terminal acetylation on α-synuclein structure, aggregation and cytotoxicity
R Bell, M Vendruscolo, JR Kumita
Methods in Enzymology
(2023)
686
Chapter 4 Molecular Dynamics simulations
D Frenkel, B Smit
(2023)
Preface to first edition
D Frenkel, B Smit
(2023)
Pseudocapacitive gels based on conjugated polyelectrolytes: thickness and ion diffusion limitations
RJ Vázquez, G Quek, Y Jiang, BY Rui Peng, SR McCuskey, D Ohayon, B Kundukad, X Wang, GC Bazan
Journal of Materials Chemistry A
(2023)
11
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