After creating .dd2 file, I couldn't go further to calculate and optimize to obtain {file_name.dd2}. Any recommendation to solve it.
Generally, the target material is Mo, Co, Cu, Fe, Cr, etc, so on what basis should we choose this material?
31 July 2024 5,824 0 View
There is rapid surge of dengue cases in Southern parts of India. However there are no cases till now in the setting I work in Northern India. Besides dengue surveillance and local preventive...
14 July 2024 2,935 2 View
I have read some papers but i didn't get proper answers. In some cases, my level of theory is not exactly written. I will be very gladfull for any recommendation
10 June 2024 9,929 1 View
I am using the liquid electrolyte EC:DMMP(50:50 wt%) mixed upto 1M LiTFS. Usually, the electrolyte obtained was colorless ...but the Last two times, it gave a yellowish color. Why?
01 June 2024 8,355 1 View
I have intel iris xe graphic card. i want to run dft calculation in gaussian using a gpu. what are the necessary modifications to the input file? my input file read like...
21 May 2024 3,402 6 View
If we get a unsatisfactory water report from water supply from a locality? What preventive measures should be taken in already scarce water situation?
27 April 2024 851 0 View
I have collected data from the field in consecutive days. I have those data in excel how can i calculate the exact day of 75% seed germination using any formula.
17 April 2024 1,077 3 View
We are witnessing silent epidemic of Vitamin D deficiency in India. Any solution to problem of RO water and loss of minerals?
10 April 2024 4,716 0 View
We are witnessing rising incidence of mumps . Adults are also getting complicated mumps in form of orchitis. Any reasons to explain?
07 April 2024 8,983 0 View
while trying to generate CGenFF topology for Ligand after extracting from docked file, i got error which i'm showing as a picture. What could be the possible reason and how will i rectify it for...
26 March 2024 2,491 3 View
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 View
The paper in question is "Interpolation of Nitrogen Fertilizer Use in Canada from Fertilizer Use Surveys". This paper was very recently published by Agronomy (MDPI). Agronomy has, in the last day...
07 August 2024 9,934 3 View
Program: g_mmpbsa, version 2024.1 Source file: extrn_apbs.cxx (line 152) Fatal error: Failed to execute command: $APBS pybYcUWA.in --output-file=pybYcUW.out
07 August 2024 6,066 0 View
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
The first pdf file I uploaded had an error. So I uploaded an updated, corrected pdf of that paper with a different pdf name. I dpon't want the old copy to be download or read.
07 August 2024 9,508 1 View
Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...
06 August 2024 4,953 0 View
Dear Researchers Kindly share JCPDS 65-7246 file Thanks in advance
04 August 2024 5,613 1 View
Hi everyone I need a file with a dirty and clean potato image
04 August 2024 7,199 4 View
If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...
03 August 2024 4,787 2 View