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----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information...
18 February 2022 1,581 2 View
Hello Researchers! I encountered a system for XRD crystal structure refinement using FullProf Suite, where the one unit cell contains 4 formula units and a total of 30 atoms. For refinement I...
15 February 2022 5,734 2 View
I have taken a protein and because of its larger size I have taken the residues around the active center. Because of this, there are missing residues and the residues are not in chain. I want to...
10 February 2022 512 3 View
Hello everyone, I am trying to prepare a protein that I received which was refined. The issue is that when I try to prepare a topology file on GROMACS, I get the following error: Fatal...
10 February 2022 5,174 4 View
options 1.Boron doped diamond 2.Titanium dioxide coated with platinum 3. Ruthenium Oxide 4. Iridium Oxide
10 February 2022 6,237 1 View
Dear Respected Members I want to calculate the FM and AFM ground state energy using interface of CASTEP. I build 2*2*2 supercell of ZnO (Hexagonal), containing 16 atoms Zn and 16 atoms O. Then I...
08 February 2022 1,057 1 View
I am trying to run a interaction studies between two molecule for Hydrogen abstraction (HAT mechanism). So when i put two molecules together in Gaussian at 3-21G basis set, the HAT is happening...
03 February 2022 2,159 3 View
Dear all, I tried to simulate SI nanoparticles with MD using spherical structures , I don't have the data file for clusters of 2922 atoms the file attached contain only 2654 atoms. could anyone...
02 February 2022 5,691 1 View
How can we calculate the defects in Crystal? Can anyone suggest the formula to measure the defects from XRD data?
02 February 2022 9,672 5 View
I am not sure how much NBANDS should I consider while doing the optical calculation in VASP. Cam anyone please explain here how much one should consider. Thanks, Poonam S.
02 February 2022 681 2 View
A sample of water and xerogel was prepared and used. The sample was put in the NMR machine. Then, the sample was inserted in the dryer and then again in the NMR machine several times. The same...
02 February 2022 3,991 3 View
Dear all, I am studying electronic structure of quantum dots using castep. And I would like to passivate the dangling bonds with hydrogen atoms, but as mentioned in the attached papers,there are...
01 February 2022 6,277 3 View
Hello everyone, I am not able to do structural optimization of a nanotube with 46 atoms on multicore. Is there any suggestion to get rid of this. Also what are the restriction on atoms during...
31 January 2022 2,753 3 View
I'm working on the atom localization and trying for a better resolution. I want to know how atom localization helps in lithography.
31 January 2022 1,041 3 View
Parse error on line 17 in file ATOM syntax incorrect: "Xx" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive. Try to dock in PyRX, Autodock, CB-Dock etc. Ligan Name:...
30 January 2022 1,323 2 View
Likewise, there are many other minerals, they do have dual or more ways of structural formula calculations on the basis of n number of oxygen atoms per formula unit. how it is governed?
29 January 2022 4,664 1 View
Anyone give me a Bismuthene monolayer (2D hexagonal structure) with two Bi atoms in the primitive unit cell cif file?
29 January 2022 4,267 3 View
I'm attepting to do NICS analysis on a reaction intermediate, but currently the molecule is oriented in a random way and the aromatic ring I want to analyse is not in the XY plane. Does anyone...
23 January 2022 8,407 3 View
1. Is CdTe generally synthesized by adding NaTe3 and3- MPA(3-mercaptopropionic acid)? What are the functions of NaTe3 and 3-MPA? After reading some literature, I found that 3-MPA has a protective...
22 January 2022 7,810 1 View
In the attached image I can't associate the atoms of the molecule with the graph.
15 January 2022 338 3 View
pz-electron occupancy obtained from VASP using partial DOS (PBE Functional) is significantly low when compared to that calculated from Quantum espresso for light element based materials. Eg:...
12 January 2022 6,905 2 View
I want to make a magnetostrictive ultrasonic transducer for homogenizing applications. I also want to make its power supply by myself. I need some references (papers, patents, reports, books...
10 January 2022 2,175 3 View
Hi The protein that I try to conjugate with AuNPs has no cysteine, so I modified my AuNPs with COOH-PEG-SH groups. But the conjugation doesn`t proceed yet. I tried all recommended procedure but I...
03 January 2022 5,148 4 View
And also, suggest which potential we can use for metal organic frameworks?
02 January 2022 4,063 1 View