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Questions related from Mina Sedighi
Dear researchers, I want to perform a DFT simulation on a combined system including a crystal (MnO2) and an amorphous (water) structures. How can I apply boundary condition on it? Thank...
26 February 2019 6,280 1 View
Dear all, I am trying to find Crystallographic Information File (CIF) of delta-MnO2 but unfortunately I could not find that. Can anyone send me .CIF file of delta-MnO2? Regards, Mina
05 December 2018 5,794 3 View
Dear all I have a molecular system containing metal ions in which reactions are occurred. Can I use ReaxFF force filed instead of performing DFT simulation? Can ReaxFF force field be used in...
12 November 2018 5,586 3 View
Dear all, I am using msi2lmp to build my lammps data file with PCFF force field. I have been confused about the atomic charge assigned by PCFF. Considering the concept of bond charge increment, I...
02 July 2018 8,351 0 View
in my taguchi design, a level of one factor is zero. This cause to obtain similar state in two runs. Suppose we have the following factors and levels: levels...............1 ......... 2...
19 December 2017 9,049 9 View
I performed a geometry optimization in Dmol3 of material studio. The functional of B3LYP and basis set of DNP were chosen. I encountered by the following error: real array elements, matrices...
30 November 2017 2,208 2 View
I want to perform a geometry optimization using Dmol3 module of material studio. I apply B3LYP correlation function. Running is failed because of existence of angle in 180 degree. I must apply...
28 November 2017 9,210 7 View
Despite the existence of many experimental works related to functionalization of zeolites, there are few articles in which molecular simulation approach has been performed. Among them I didn't...
05 October 2016 3,794 4 View
