I want to calculate total energy of a naphthalene dimer using Gaussian 09. i want to know what will be the angle between two molecules of naphthalene and distance of the center.
Please someone tell me about the complex band structure of a 2D materials. How it differs from real band structure? Please refer me some books or documents of complex band structure.
09 October 2017 3,076 0 View
I need a .cif file of Pentacene crystal for a compututional study. If anyone have please send me. Or is there any way to make a .cif file?
06 July 2016 5,650 3 View
I want to do MD simulation for pentacene. I want to know the Radial distribution function of pentacene with different Temperature and pressure.So How can I do it? Which Software is suitable for...
06 July 2016 5,210 7 View
Hi, I want to calculate the energy of a dimer using Gaussian 09. so what angle should i choose between two molecules and which parameter to use?
05 June 2016 4,973 1 View
How to develop investments in renewable energy sources?
08 August 2024 5,112 3 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
Hello. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...
30 July 2024 9,824 2 View
I am looking to predict some production for future onshore wind energy production in Portugal, is there any database with info of performances of the existing wind farms in the country? something...
28 July 2024 1,750 1 View
I have different polymer solutions and I hypothesize that water molecules are retained based on the water-polymer interactions, so the amount of free water is less to intercat with drug tablet....
28 July 2024 9,545 6 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
The aim of the research here is to prevent the propagation of the crack in the fabricated elastic medium with useful applications.
25 July 2024 9,976 3 View
I am an undergraduate mechanical engineering student seeking suggestions on topics related to either thermodynamics, fluid mechanics, heat transfer or renewable energy for my final year project....
24 July 2024 4,058 5 View