I use the keywords “#p B3LYP/6-31G(d,p) POP=FULL IOP(6/7=3)”
#densityfunctionaltheory #DFT
hello, Im using the Electromagnetic Waves Beam Envelops interface in order to simulate two seperate structures: one is a waveguide inside silicon, second is just propagation inside a bulk of...
10 October 2020 6,184 2 View
Dear colleagues, Now I am working on BHJ solar cells with inverted structure. I have a case where the cathode's WF (~3.8 eV) is lower than acceptor LUMO (~3.9 eV). What would happen if the...
18 August 2020 9,367 3 View
I am working on portfolio optimization using lower partial moment of order 1, can someone help me how to implement LPM-1 in excel sheet using "tau" as my threshold value as 0.00% and order (n) as...
05 July 2020 2,510 1 View
I am looking for literature regarding sexual segregation in sandbar sharks (carcharhinus plumbeus). I was told once that males school but females are solitary, and I cannot find a reference...
07 May 2020 2,537 2 View
I am here using the avogadro program for the construction of molecular structures, before doing DFT calculations. I use H2O and Graphene as small molecules and their substrates.
07 May 2020 4,661 3 View
In imbalanced class classification task, accuracy is not good enough as a main evaluation. There are several alternative evaluation, i.e.: AUC, kappa coefficient and Matthew's correlation...
22 April 2019 794 9 View
Dear colleague, I try to make opv device using PTB7:PC70BM active layer. The solvent/additive of this active solution are Chlorobenzene and DIO. When I try to spin-coat a phosphomolybdic acid...
28 March 2019 7,675 7 View
Dear, How can I convert from ppm to %wt or %vol for stearic acid in solution? For example 200 ppm of stearic acid in 10 mL of ethanol contains 20 mg PEIE. Thanks Sincerely, Adi Prasetio
23 January 2019 8,510 3 View
I'm looking for a staining method or an antibody that'll work with antibody staining protocols for microscopy. I have a protein that I suspect enters the insect nerve tissue. I have specific...
10 January 2019 1,450 2 View
how can i simulate roughness surface of deposition thin film versus kinetic energy
17 October 2018 2,532 3 View
Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.
03 March 2021 7,174 5 View
dear community, my model is based feature extraction from non stationary signals using discrete Wavelet Transform and then using statistical features then machine learning classifiers in order to...
03 March 2021 6,994 5 View
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
Should I mesh the solid domain ? or should I use wall thickness? or Shell conduction? for Heat Transfer between two fluids of a Heat Exchanger. what is recommended?
01 March 2021 9,785 3 View
I have been trying to simulate heat transfer problem in Comsol 5.5 for long time but it always throw an error stating: "Failed to find a solution. Maximum number of Newton iterations...
28 February 2021 8,626 3 View
Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...
28 February 2021 7,882 2 View
Hello, Is it possible to use pUC19 as a transfer vector to be packed in using the second generation viral particles packaging system( pMD2.G; psPAX2 plasmids)? As far as I understand it there is...
28 February 2021 4,868 2 View
I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...
28 February 2021 6,282 9 View
28 February 2021 5,433 3 View
I am simulating helix antenna in hfss, right now, giving excitation with 50 ohms port. When I see the results of Z parameter (real). It shows lower than 50 ohms. Do not understand, if it can be...
27 February 2021 4,218 7 View