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  • Currently displaying 3061 - 3080 of 30279 publications
Author(s)
Publication title
Journal Name
Publication year
Chapter 6 Monte Carlo simulations in various ensembles
D Frenkel, B Smit
(2023)
Long-ranged interactions
D Frenkel, B Smit
(2023)
A practical perspective on the potential of rechargeable Mg batteries
JA Blázquez, RR Maça, O Leonet, E Azaceta, A Mukherjee, Z Zhao-Karger, Z Li, A Kovalevsky, A Fernández-Barquín, AR Mainar, P Jankowski, L Rademacher, S Dey, SE Dutton, CP Grey, J Drews, J Häcker, T Danner, A Latz, D Sotta, MR Palacin, J-F Martin, JMG Lastra, M Fichtner, S Kundu, A Kraytsberg, Y Ein-Eli, M Noked, D Aurbach
Energy & Environmental Science
(2023)
16
Biophysical characterization of biomolecular condensates through microfluidic technologies
T Welsh
(2023)
Modulated self-assembly ofhcptopology 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
Enantioselective C-C bond formation in complex multicatalytic systems
L Veth, P Dydio
(2023)
73
Chapter 7 Molecular Dynamics in various ensembles
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
Using Transcriptomics and Cell Morphology Data in Drug Discovery: The Long Road to Practice
L-L Pruteanu, A Bender
ACS MEDICINAL CHEMISTRY LETTERS
(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)
Dynamic Diastereomerism on Chiral Surfaces.
SC Matysik, DJ Wales, SJ Jenkins
Journal of Physical Chemistry C
(2022)
127
Tie-Line Analysis Reveals Interactions Driving Heteromolecular Condensate Formation
D Qian, T Welsh, N Erkamp, S Qamar, J Nixon-Abell, G Krainer, P St George-Hyslop, T Michaels, T Knowles
Physical Review X
(2022)
12
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
Studies of hyperphosphorylated tau aggregation and cytotoxicity
J Meng
(2022)
Adsorption Behavior of the Coenzyme NADH at the Carbon/Electrolyte Interface Determined by Neutron Reflectometry
MH Wood, J Rubio-Lara, AJ Armstrong, RJL Welbourn
Langmuir
(2022)
39
Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach
M Kállay, RA Horváth, L Gyevi-Nagy, PR Nagy
Journal of chemical theory and computation
(2022)
19
Allosteric and Electrostatic Cooperativity in a Heteroditopic Halogen Bonding Receptor System
AJ Taylor, A Docker, PD Beer
Chemistry, an Asian journal
(2022)
18
Quantitative Singlet Fission in Solution Processable Dithienohexatrienes
KJ Fallon, N Sawhney, DTW Toolan, A Sharma, W Zeng, S Montanaro, A Leventis, S Dowland, O Millington, D Congrave, A Bond, R Friend, A Rao, H Bronstein
J Am Chem Soc
(2022)
144
A Solid State NMR Investigation of Poly (ADP-ribose) and Its Involvement in Tissue Calcification
A Murgoci
(2022)
A Kinetic Map of the Influence of Biomimetic Lipid Model Membranes on Aβ42 Aggregation.
KN Baumann, G ŠneiderienÄ—, M Sanguanini, M Schneider, O Rimon, A González Díaz, H Greer, D Thacker, S Linse, TPJ Knowles, M Vendruscolo
ACS Chem Neurosci
(2022)
14