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A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactionsElectronic supplementary information (ESI) available: Details on the new MB16-43 set. Damping parameters for the DFT-D3 dispersion correction. Comparison between the new and old reference values for ALX6. Dispersion-corrected vs. -uncorrected results. Analysis of best and worst MAD/RMSD. Weighted total mean absolute deviations. Statistical results for all test sets and DFAs. See DOI: 10.1039/c7cp04913g
Online Contents | 2017|Verlag: The Royal Soc. of Chemistry, Cambridge -
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron densityElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp02110k
Online Contents | 2017|Verlag: The Royal Soc. of Chemistry, Cambridge -
NMR reveals the surface functionalisation of Ti3C2 MXeneElectronic supplementary information (ESI) available: Experimental details, additional NMR spectra and EDS analysis of the Ti3C2Tx samples. See DOI: 10.1039/c6cp00330c
Online Contents | 2016|Verlag: The Royal Soc. of Chemistry, Cambridge -
Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring powerElectronic supplementary information (ESI) available: Fig. S1: distributions of five properties of 1790 FDA approved drugs; Table S1: the unsuccessful docking instances of the individual tested docking program in the benchmark; and Table S2: the formal charge and the number of rotatable bonds of ligands for the 72 failure cases that could not be successfully predicted by any docking program. See DOI: 10.1039/c6cp01555g
Online Contents | 2016|Verlag: The Royal Soc. of Chemistry, Cambridge -
Metal-oxide-semiconductor based gas sensors: screening, preparation, and integration
Online Contents | 2017|Verlag: The Royal Soc. of Chemistry, Cambridge -
Comparing molecules and solids across structural and alchemical spaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00415f
Online Contents | 2016|Verlag: The Royal Soc. of Chemistry, Cambridge -
Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions
Online Contents | 2017|Verlag: The Royal Soc. of Chemistry, Cambridge -
On the lag phase in amyloid fibril formation
Online Contents | 2015|Verlag: The Royal Soc. of Chemistry, Cambridge -
Electrochemical in situ investigations of SEI and dendrite formation on the lithium metal anode
Online Contents | 2015|Verlag: The Royal Soc. of Chemistry, Cambridge -
Electronic properties of blue phosphorene/graphene and blue phosphorene/graphene-like gallium nitride heterostructuresElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01852e
Online Contents | 2017|Verlag: The Royal Soc. of Chemistry, Cambridge -
Carbon nitrides: synthesis and characterization of a new class of functional materials
Online Contents | 2017|Verlag: The Royal Soc. of Chemistry, Cambridge -
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Online Contents | 2015|Verlag: The Royal Soc. of Chemistry, Cambridge -
Global optimization of clusters of rigid molecules using the artificial bee colony algorithmElectronic supplementary information (ESI) available: The force field parameters of the molecules considered in this work. See DOI: 10.1039/c5cp06313b
Online Contents | 2016|Verlag: The Royal Soc. of Chemistry, Cambridge -
Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transportElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01680h
Online Contents | 2017|Verlag: The Royal Soc. of Chemistry, Cambridge -
Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskitesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03474h
Online Contents | 2016|Verlag: The Royal Soc. of Chemistry, Cambridge -
The effect of electrolyte composition on the electroreduction of CO2 to CO on Ag based gas diffusion electrodesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp05665a
Online Contents | 2016|Verlag: The Royal Soc. of Chemistry, Cambridge -
Shape-dependent photocatalytic hydrogen evolution activity over a Pt nanoparticle coupled g-C3N4 photocatalystElectronic supplementary information (ESI) available: The FTIR spectrum, C/N ratio of g-C3N4, and HRTEM image of impure Pt nanoparticles. See DOI: 10.1039/c6cp02832b
Online Contents | 2016|Verlag: The Royal Soc. of Chemistry, Cambridge -
A practical guide to using boron doped diamond in electrochemical research
Online Contents | 2015|Verlag: The Royal Soc. of Chemistry, Cambridge -
Metal-organic frameworks for photocatalysis
Online Contents | 2016|Verlag: The Royal Soc. of Chemistry, Cambridge -
Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers
Online Contents | 2016|Verlag: The Royal Soc. of Chemistry, Cambridge
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