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- Currently displaying 3201 - 3220 of 30157 publications
Alternating one-phase and two-phase crystallization mechanisms in octahedral patchy colloids.
J Chem Phys
(2022)
157
134501
(doi: 10.1063/5.0101529)
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
Journal of cheminformatics
(2022)
14
68
(doi: 10.1186/s13321-022-00646-z)
DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory
Journal of Chemical Physics
(2022)
157
134701
(doi: 10.1063/5.0102645)
Strategies That Utilize Ion Pairing Interactions to Exert Selectivity Control in the Functionalization of C-H Bonds.
J Am Chem Soc
(2022)
144
18195
(doi: 10.1021/jacs.2c08752)
Optimisation of Gaussian process regressions of molecular potential energy surfaces
(2022)
(doi: 10.17863/CAM.94172)
Importance-sampling FCIQMC: Solving weak sign-problem systems
The Journal of chemical physics
(2022)
157
124111
(doi: 10.1063/5.0107317)
Molecular dynamics investigation of the long wavelength dielectric response of classical dipolar liquids using Bloch function methods
(2022)
(doi: 10.17863/CAM.96521)
Iodine-Oxidized Diene-Based Rubbers as Anti-icing and Deicing Polymer Coatings.
Langmuir : the ACS journal of surfaces and colloids
(2022)
38
12382
(doi: 10.1021/acs.langmuir.2c02164)
Protein structural transitions critically transform the network connectivity and viscoelasticity of RNA-binding protein condensates but RNA can prevent it
Nature Communications
(2022)
(doi: 10.1038/s41467-022-32874-0)
The importance of electronic correlations in exploring the exotic phase diagram of layered Li$_x$MnO$_2$
(2022)
Enhancing solar fuel synthesis via complementary approaches: round-the-clock operation and heat utilisation
(2022)
(doi: 10.17863/CAM.94521)
Hydrodynamics of Droplet Sorting in Asymmetric Acute Junctions.
Micromachines (Basel)
(2022)
13
1640
(doi: 10.3390/mi13101640)
Replication of a synthetic oligomer using chameleon base-pairs.
Chemical communications (Cambridge, England)
(2022)
58
11005
(doi: 10.1039/d2cc04580j)
Reaction of Thiosulfate Dehydrogenase with a Substrate Mimic Induces Dissociation of the Cysteine Heme Ligand Giving Insights into the Mechanism of Oxidative Catalysis
Journal of the American Chemical Society
(2022)
144
18296
(doi: 10.1021/jacs.2c06062)
Surface reduction in lithium- and manganese-rich layered cathodes for lithium ion batteries drives voltage decay
Journal of Materials Chemistry A
(2022)
10
21941
(doi: 10.1039/d2ta04876k)
Orbital-selective band hybridisation at the charge density wave transition in monolayer TiTe2
Npj Quantum Materials
(2022)
7
98
(doi: 10.1038/s41535-022-00508-9)
Multilevel simulation of hard-sphere mixtures.
Journal of Chemical Physics
(2022)
157
124109
(doi: 10.1063/5.0102875)
Lightning-induced chemistry on tidally-locked Earth-like exoplanets
Monthly Notices of the Royal Astronomical Society
(2022)
517
2383
(doi: 10.1093/mnras/stac2722)
