How to model the interaction of small molecules on an ice surface in Quantum Espresso?

Hi all, I am interested to know how do I model the interaction of small esters onto the ice surface. As I am new to QE, I am not sure what parameters should be varied and also how does the input...

08 September 2019 2,747 6 View

How to calculate the T1 diagnostic values while carrying out CCSD(T) calculations?

I am carrying out single point energy calculations on the reaction of phenyl radicals with propionaldehyde. In relation to know the multi-reference character in the system, I wanted to know the...

05 June 2017 6,840 1 View

In Gaussian calculations, how to solve the problem of link 9999?

I understand that this error generally comes when the optimization step didn't complete and it ended abnormally. I have looked into the Gaussian error messages online, which suggested me some...

04 May 2017 7,226 3 View

Can somebody provide me the quantum yield of nitrosobenzene at 248 nm?

Photolysis of nitrosobenzene at 248 nm leads to the formation of phenyl radicals. So to know the phenyl radical concentration, information about the quantum yield is of great importance.

31 December 2016 3,986 3 View

How to resolve the problem of negative frequency in the Polyrate 8.0 output for reactants and products?

Actually, I am submitting the job into the Polyrate 8.0 software for my reactants and products to calculate the rate coefficients for a particular reaction. But, in the output, I am getting some...

11 December 2016 7,934 3 View

How to incorporate isotopes in Gaussian?

I want to carry out some isotopic kinetic studies computationally using Gaussian. But I am not able to optimize OD radicals for this study. Herewith I have attached a sample file. Can some body...

01 January 1970 4,343 1 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

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 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

Why initial concentration of Pb not the same as calculated one when testing using AAS?

I am currently doing research on the adsorption of heavy metal using magnetic reduce graphene oxide. I use AAS to determine the concentration of the heavy metal. I prepare the Pb solution with...

26 February 2021 9,580 4 View