Building the core-shell QD structure for calculations?

More Aleksey E. Kuznetsov's questions See All

Why silicate gel from TLC plate cannot be used to make another plate?

I was thinking about scrapping of the silicate layer from TLC plate and using it on another glass plate. From what I read online, this does not sound like it will work, so my question is why not....

19 November 2020 2,233 3 View

What is the best way to make executable stand-alone app with simulation and visual programming interface for kids?

Everyone knows matlab simulink, modelica and so on for simulation calculations. I want to make stand-alone app for kids with visual programming interface dor simulation different process and...

02 October 2020 3,491 3 View

Issue with the frequency calculations: 36676847 words are not enough for AlAXAO?

Dear All, while running the frequency calculation for the system with 2 Pd atoms and 96 lighter atoms, B3LYP functional used, 6-31G* basis set for lighter atoms and Lanl2dz for Pd, SCRF (PCM...

31 January 2016 6,686 8 View

Is it possible to install the Gaussian 03 software on the Debian Linux Ubuntu OS?

the Gaussian 03 software

20 September 2012 2,737 3 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View

Can we distinguish the type of free fluid inside the pelvic and abdominal cavities whether blood or serous fluid using the ultrasound?

during ultrasound examination of acute abdomen, sometimes we see free fluid , can we know the type of fluid ,whether blood or not , using ultrasound only? if yes , what are the sonographic...

01 March 2021 7,476 4 View

What is the difference between genotype and haplotype data in the ped format?

Hi everybody In the ped format for genotype, alleles of any SNP are represented by two columns (one for each allele, separated by a space). Is a column sufficient for the haplotype to...

27 February 2021 1,965 1 View

Can I put a figure that was drawn by Bio-Render in publication paper?

I want to publish paper in journal but I have figures which have drawn with bio-renders, can I put them in the paper or which other software I can use to draw them?

27 February 2021 8,179 1 View

Dmitry Sharapa

Hard to give answer not knowing what Quantum Dots (I assume that what you mean with QD) you are talking about. Almost anything can be a quantum dot. Chemcraft (even its free version - Lite) is quite nice tool for building structures.

Max Pinheiro Jr

Hi Aleksey,

I don't know exactly what kind of QD structure you are interested in, but I think that the Atomic Simulation Environment (ASE) toolkit (https://wiki.fysik.dtu.dk/ase/) or the VESTA crystallography visualization package (http://jp-minerals.org/vesta/en/) may have some functionalities that should be helpful for your purpose. The ASE is a python-based program that has some built-in functions to create nanoparticles and other two-dimensional nanostructures. See some examples at https://wiki.fysik.dtu.dk/ase/ase/cluster/cluster.html?highlight=nanoparticles.

Aleksey E. Kuznetsov

Thank you so much!!!

Ankit Roy

In atomic simulation environment (ASE), is there an example code for constructing a core/shell atomic structure for a given composition? I am willing to construct a core/shell model of LiALO2 with oxygen having a core and a shell. Can you kindly provide some inputs?