I want to install NICplot in windows to calculate non-covalent interactions. Please anyone kindly assist me in this regard.
Dear All, I am trying the calculate the ROA calculations on the isotopically labelled forms of a molecule. For ROA and for the selection of isoptopes, i need to specify the input frequency of...
31 December 2018 9,718 1 View
I am experiencing an error while generating the molecular graph using AIM 2000 Program. When I check from the .sum file, the critical point parameters corresponding to all the covalent bonds are...
07 August 2018 6,938 0 View
In the atoms in molecules calculation, we get molecular graph which represents the bonds or trajectories between the non-bonded atoms. In some cases, the trajectories between the non-bonded atoms...
07 August 2018 1,023 0 View
In one of ligand molecules, we have Europium atom. Please let me know how the atomic parameters of Europium can be added in autodock.
07 August 2017 6,267 2 View
Dear All, when I optimize the structure without nosymm keyword, the job was terminated with the error "Two-electron integral symmetry is turned on". when I optimized the structure with nosymm...
01 February 2016 899 0 View
In the NBO output, it generally gives energies of n→σ* , σ→σ* interactions, etc. But it doesn't give the energies of hydrogen bonding interactions. Why?
08 September 2015 8,089 2 View
I have choosen three different dihedral angle coordinates for finding the conformational stability of a molecule. When i try to view gaussian grid plot, it shows the plot like a 2D plot (angle is...
06 July 2015 10,333 2 View
Dear All, i have gone through the gaussian nbo tutorials and i tried to find the orbital contributions in homo and lumo energy levels. But when i used $nbo cmo $end in the last line of the...
06 July 2015 9,348 16 View
Here i have attached a file which shows the anharmonic correction option available in Gaussian 09W. But i don't know How do we use the option "anharmonic corrections" in Gaussian 09W? hoping to...
04 May 2015 6,927 2 View
04 May 2015 9,095 3 View
Some sources say it is treated as Newtonian as ethylene glycol has a higher viscosity than water, which affects the flow characteristics in simulations. But some also say it is non-Newtonian.
09 August 2024 2,111 2 View
Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...
07 August 2024 1,937 1 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
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
Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...
06 August 2024 1,495 2 View
I attempted to make a privately uploaded text public but a window appeared that said an error occurred. There was no explanation provided as to why there was an error or what might be done to...
05 August 2024 8,025 7 View
How can I define dispersion for salt in Eclipse in a low salinity water flooding code? how can I active interactions between tracer and polymer in Eclipse? Please let me know if you have any idea.
05 August 2024 1,218 1 View
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
Hello. I am working on ROS production of two systems: system A is cerium oxide and hydrogen peroxide, system B is cerium oxide nanoparticle, hydrogen peroxide and potassium bromide. I did some...
04 August 2024 5,974 3 View
Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...
03 August 2024 3,371 3 View