Fine‐tuning ab initio XANES spectra calculations using the Bayesian optimization algorithm
A Bayesian optimization technique is used to tune the FEFF and FDMNES packages and to improve matching between theoretical and experimental spectra. The tests were performed on monometallic Ni, Fe and Pd K‐edge XANES spectra using several different spectrum similarity metrics.Theoretical modeling of X‐ray absorption near‐edge structure (XANES) spectra ...
Andrey A. Sapronov +2 more
wiley +1 more source
Deletion of <i>Cacna1c</i> (Ca <sub><i>V</i></sub> 1.2) in D1-expressing cells elicits divergent sex-specific effects on aversive and spatial memories. [PDF]
Walsh JD +4 more
europepmc +1 more source
Reducing acquisition time and radiation damage: data‐driven subsampling for spectro‐microscopy
Data‐driven sparse acquisition in spectro‐microscopy reduces acquisition time and radiation dose while preserving information.Spectro‐microscopy is an experimental technique which can be used to observe spatial variations in chemical state and changes in chemical state over time or under experimental conditions.
Maike Meier +4 more
wiley +1 more source
A Comparison of the Gut Microbiome of Two Sympatric Macropods Along an Urbanisation Gradient in Tasmania. [PDF]
Nguyen HKD +6 more
europepmc +1 more source
We present a new formulation for protein flexibility and learn protein motions from sparse experimental data.Proteins move and deform to ensure their biological functions. Despite significant progress in protein structure prediction, approximating conformational ensembles under physiological conditions remains a fundamental open problem.
Valentin Lombard +3 more
wiley +1 more source
Integrated transcriptomic and metabolomic analyses reveal biphasic thermal adaptation strategies in <i>Lavandula angustifolia</i> under high-temperature stress. [PDF]
Tusong K, Liu Z.
europepmc +1 more source
Remifentanil self-administration promotes circuit- and sex-specific adaptations within the prefrontal-accumbens pathways. [PDF]
Kokane SS +7 more
europepmc +1 more source
This paper gives an account of the actus reus for a criminal attempt. Conduct that is more than merely preparatory, we argue, intrudes on the same protected domain as the complete offence. This takes a normative approach to actus reus, focusing on the reasons that the defendant acted against.
Angelo Ryu, Trenton Sewell
wiley +1 more source
Groove pancreatitis mimicking duodenal malignancy with gastric outlet obstruction: successful conservative management to avoid unnecessary pancreaticoduodenectomy. [PDF]
Saini T, Kaushik K, Shah I.
europepmc +1 more source

