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Synonyme wurden verwendet für: Physikalische Chemie
Suche ohne Synonyme: keywords:("Physikalische Chemie")
Verwendete Synonyme:
- chemische physik
- physical chemistry
- physikochemie
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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|Schlagwörter: Physikalische Chemie -
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|Schlagwörter: Physikalische Chemie -
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|Schlagwörter: Physikalische Chemie -
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|Schlagwörter: Physikalische Chemie -
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|Schlagwörter: Physikalische Chemie -
Comparing molecules and solids across structural and alchemical spaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00415f
Online Contents | 2016|Schlagwörter: Physikalische Chemie -
Electrochemical in situ investigations of SEI and dendrite formation on the lithium metal anode
Online Contents | 2015|Schlagwörter: Physikalische Chemie -
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|Schlagwörter: Physikalische Chemie -
Metal-oxide-semiconductor based gas sensors: screening, preparation, and integration
Online Contents | 2017|Schlagwörter: Physikalische Chemie -
Tunable light trapping and absorption enhancement with graphene ring arraysElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp03731c
Online Contents | 2016|Schlagwörter: Physikalische Chemie -
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|Schlagwörter: Physikalische Chemie -
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|Schlagwörter: Physikalische Chemie -
Inelastic neutron scattering study of reline: shedding light on the hydrogen bonding network of deep eutectic solventsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01286a
Online Contents | 2017|Schlagwörter: Physikalische Chemie -
Carbon nitrides: synthesis and characterization of a new class of functional materials
Online Contents | 2017|Schlagwörter: Physikalische Chemie -
Metal-organic frameworks for photocatalysis
Online Contents | 2016|Schlagwörter: Physikalische Chemie -
Negative linear compressibilityElectronic supplementary information (ESI) available: Variable-pressure lattice parameters and elastic data used in (re)calculation of compressibilities. See DOI: 10.1039/c5cp00442j
Online Contents | 2015|Schlagwörter: Physikalische Chemie -
Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2 and Ni0.8Cr0.2
Online Contents | 2016|Schlagwörter: Physikalische Chemie -
Voltage hysteresis of lithium ion batteries caused by mechanical stress
Online Contents | 2016|Schlagwörter: Physikalische Chemie -
A comparative study on defect estimation using XPS and Raman spectroscopy in few layer nanographitic structures
Online Contents | 2016|Schlagwörter: Physikalische Chemie
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