Hi, I have no experimental data but I want to build a crystal structure of a particular molecule and do some calculations. Is it possible with Gaussian 09?
Hi, I want to calculate Ionization potential (IP) and Electron affinity (EA) for a conjugated molecule using some computational package. Among the two approximations (Vertical/Adiabatic), which...
01 February 2016 6,039 3 View
Hi, I want to do Two Photon Absorption calculations for some Donor-Acceptor materials to study the NLO properties. Is it possible to do it with Gaussian 09 ? Thank you Saisudhakar
10 November 2015 6,552 3 View
Hi, I want to do excited state calculation of anthracene in its solid state environment. For that we required static dielectric constant (eps=number) and dynamic dielectric constant...
06 July 2015 7,519 18 View
Hi, I have calculated absorption spectrum for a dye with two functionals, CAM-B3LYP and B3LYP. The excitation energies of this dye calculated with CAM-B3LYP functional are in good agreement...
02 March 2015 1,624 16 View
I wanted to know the range of pi-pi* and intramolecular charge transfer bands in the absorption spectrum of an organic dye (donor-spacer-acceptor).
02 March 2015 4,981 5 View
I have performed absorption calculations for some molecules using TD-DFT in Gaussian 09 program. As I know oscillator strength values should be in the range of 0-1, but when I performed...
29 October 2014 9,970 11 View
09 October 2014 5,175 11 View
Is it possible to calculate charge carrier mobilities in a molecule using reorganization energies?
07 August 2014 792 1 View
How we can generate Graphyne and Graphdiyne structures? Is there any web for it ? (as like tubegen for CNT)
07 August 2014 8,016 2 View
03 August 2014 2,832 1 View
I would like to learn more about SPSS and Its application especially in regards to data analysis. Please suggest me how I can learn more about it. Thank you so much.
11 August 2024 9,101 4 View
I am developing a predictive model for a water supply network that involves 20 influencing points. However, I only have historical data for 10 out of these 20 points. I would like to know how to...
10 August 2024 4,005 2 View
I'm currently exploring the application of Python in textile engineering, specifically in areas like data analysis, process automation, and the development of smart textiles. I'm interested in...
10 August 2024 7,429 2 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
Hello all, I wanted to know, can I use galaxy (USA, Europe or Australia) platform for analyzing the shotgun data, and can it be used for publication purpose as well? Thanks :)
06 August 2024 6,610 4 View
During low-temperature testing, new diffraction peaks that appear could be indicative of several phenomena. In one of our tests, we observed notable new peaks around 40° and 45° in a specific...
06 August 2024 726 3 View
Do experts have journals in the field of artificial intelligence and big data that are not indexed by SCI or EI?
05 August 2024 8,836 2 View
Better ways to analyze the qualitative and quantitative data in a sequential explanatory mixed method approaches
04 August 2024 2,703 6 View
How can I interpret the data gathered without solving?
03 August 2024 9,054 3 View
Only Journals make money from the articles we have worked on for years. Academics do not earn money from their refereeing. Then shouldn't the solution be a system in which academics can earn...
01 August 2024 6,469 6 View