HII ALL,
I WANT TO KNOW ABOUT CENTRALIZED COMPUTATIONAL FACILITIES IN INDIA. WHAT ARE THE INSTITUTES OR AGENCIES FROM WHERE WE GET ACCESS TO USE COMPUTATIONAL RESOURCES.?
Heloo All, I want to study the electronic properties of double wall carbon nanotubes using SIESTA code. For that purpose i calculate the band gap. My band gap value differs from the literature....
10 November 2019 547 3 View
Dear All.... I want to calculate the spin multiplicity of the hybrid carbon nano structure. My complex contains 220 carbon atoms and 36 hydrogen atoms. please suggest me how can i calculate the...
09 October 2019 4,927 1 View
I want to know, how the stacking arrangement of graphene affect its stability ?
05 June 2019 1,399 3 View
Can any body know how to get .xyz co-ordinates of ZnO with 16 atoms ?
10 November 2016 7,062 3 View
hii all. I want to ask a question. on my previous calculations with 200 atoms in siesta code i have stabilize different parameters like mesh, energy shift etc. Now i want to use those parameters...
07 August 2016 8,969 2 View
hii all i have a question in my mind, i am working using siesta code. now i want to shift on another job, how can i set the parameters like mesh or energy shift on the present job which i used for...
06 July 2016 1,856 1 View
I everyone, one question always struck in my mind what is the physical significance and actual meaning of two terms used in "SIESTA" code called Mesh cut off and Energy shift parameter. ? How can...
04 May 2016 3,682 0 View
i want to find out interaction strength between two carbon atoms . can anybody explain how can i put vander wall interaction parameter in .fdf file in siesta code ? and what will be its output ?
03 April 2016 1,049 1 View
how binding energy explain the stability of complex ?
02 March 2016 6,223 8 View
is C40 fullerene experimentally exsist ? and what are its parameteres like band gap, binding energy?
02 March 2016 4,763 1 View
Because I have realized that the world tends more and more to do open and free science and there is a trend more and more to choose free databases, free tools and open access platforms.
01 August 2024 10,046 1 View
Difficulty with permittivitt and Magnetic Permeability Calculations Hello everyone, I have all the parameters related to the calculations of the permittivitty and magnetic permeability...
30 July 2024 5,206 1 View
Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...
28 July 2024 6,553 1 View
all math can be traversed by code? all math can be translate to code?
26 July 2024 9,530 0 View
What is human-computer interaction (HCI)?
22 July 2024 10,056 2 View
What is the harnessing rainwater harvesting for climate change adaptation and how is India trying to ensure rainwater harvesting?
20 July 2024 6,041 2 View
Hello, I am looking out for Scopus Indexed Journals in Computer Science with short review time and short time to publish after acceptance (with / without APC). Please mention the journals that you...
19 July 2024 4,250 2 View
I have tried sharing, but it only provide a list of persons that does not include me. When I click on the download button, it does not seem to download it to my computer. Thank you
19 July 2024 1,814 3 View
I have conducted virtual screening using Schrödinger on a database of 17,000 molecules. Unfortunately, I cannot use the system with the Schrödinger license at the moment. I am trying to find a way...
18 July 2024 2,881 4 View
It happened that I am asked to review a paper for a journal. Incidentally, the paper is posted as a preprint in another database as open access with DOI. It is completely citable. Now, should I...
17 July 2024 1,831 4 View