Additional File 1: Single Edge Simulations for Evaluating the NEO software

Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal–ligand interactions† †Electronic supplementary information (ESI) available: Experimental methods; UV-vis absorption spectrum and crystallographic data for 3; fits to Cu K pre-edge XANES spectra; details of DFT, CASSCF, and MR-DDCI3 computational experiments; optimized atomic coordinates for all complexes. CCDC 1031118 and 1031119. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03294b Click here for additional data file. Click here for additional data file.

Criegee intermediate-hydrogen sulfide chemistry at the air/water interface† †Electronic supplementary information (ESI) available: Radial distribution functions for the H2S–H2O and CH2OO–H2O interactions; probability distributions P(θ 1,θ 2) for H2S at the air–water interface; videos of trajectories of the BOMD simulations for the concerted and stepwise reactions between CH2OO and H2S at the air/water interface; BLYP/aug-cc-pVTZ-optimized geometries of key stationary points for the gas-phase reactions of CH2OO with H2S and H2S–H2O, respectively. See DOI: 10.1039/c7sc01797a Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

CT-Based Brachytherapy Treatment Planning using Monte Carlo Simulation Aided by an Interface Software

Introduction: In brachytherapy, radioactive sources are placed close to the tumor, therefore, small changes in their positions can cause large changes in the dose distribution. This emphasizes the need for computerized treatment planning. The usual method for treatment planning of cervix brachytherapy uses conventional radiographs in the Manchester system. Nowadays, because of their advantages ...

Neo: an object model for handling electrophysiology data in multiple formats

Neuroscientists use many different software tools to acquire, analyze and visualize electrophysiological signals. However, incompatible data models and file formats make it difficult to exchange data between these tools. This reduces scientific productivity, renders potentially useful analysis methods inaccessible and impedes collaboration between labs. A common representation of the core data ...

Optical simulation and experimental measurement of gamma ray energy spectrum of plastic scintillators with different sizes

The application of large plastic scintillators is widely increasing in the different areas of industry, medicine and security due to technical and economic advantages. One of the main disadvantages of these detectors is the unknown position of Compton edge at gamma ray spectrum. In this research, GEANT4/GATE code has been used to simulate the gamma ray spectrum for different volumes of large pl...