Study of energetic-particle-irradiation induced biological effect on Rhizopus oryzae through synchrotron-FTIR micro-spectroscopy

Theoretical study on NOx adsorption properties over the α-MnO2(110) surface

“…[21][22][23][24] All DFT calculations were completed using DMol 3 with the GGA (generalized gradient approximation) scheme and PBE (Perdew, Burke and Ernzerhof) exchange-correlation functional to describe the exchangecorrelation effects. 18,19 Atomic basis sets were applied numerically in terms of the double numerical plus polarization function (DNP) basis set version 3.5 and a global orbital cutoff of 4.7 A was applied. The geometry optimization convergence tolerances of the energy, gradient, and displacement were 1 Â 10 À5 Hartree (Ha), 2 Â 10 À3 HaÅ À1 , and 5 Â 10 À3Å , respectively.…”

“…1b and c. The Monkhorst-Pack k point sampling was set as 3 Â 3 Â 1. 18,27 The SCF tolerance and number of cycles were 1.0 Â 10 À6 Ha and 1000, respectively. In the region of the surface, there were four different types of coordinative oxygen atoms, where the rst layer oxygen atom O f lies on the top of the surface, the O s atom lies on the second layer oxygen atom, the O t atom lies on the h layer oxygen atom and the O h atom lies on the sixth layer oxygen atom.…”

“…17 DFT calculations were performed using the abovementioned package to investigate the a-MnO 2 (110) surface by Liu et al, and the hydroxyl a-MnO 2 (110) surface was also simulated with reasonable changes from the crystal structure. 18 For oxygen-rich and oxygen-lean a-MnO 2 (110) surfaces, Tang et al explored the surface structure sensitivity of manganese oxides for low-temperature SCR methods to remove NO using the DMol 3 package. 19,20 Thus, herein, the DMol 3 package in Materials Studio was used to simulate a process of NO x adsorption over the a-MnO 2 (110) surface.…”

Astaxanthin accumulation in Haematococcus pluvialis observed through Fourier-transform infrared microspectroscopy imaging

“…The FTIR microspectroscopy imaging measurements were carried out at the National Synchrotron Radiation Laboratory (NSRL, Hefei, China) using a FTIR spectrometer (Bruker IFS 66v/s) which was coupled with an infrared microscope Hyperion 3000 (Bruker Optics Ltd., Ettlingen, Germany) and a 64 Â 64 focal plane array (FPA) detector. The spectra for imaging were recorded in transmission mode with a 4 cm À1 resolution, including the middle infrared region from 4000 to 900 cm À1 and scanning for 256 times [14]. The raw FTIR spectra were baseline-corrected and vector normalized before being integrated into chemical mapping using the OPUS 7.0 software provided by Bruker.…”