How to calculate free energy change from pw.x output and used it for ORR associative mechanism?

Hello everyone I have pw.x outputs for different intermediates in ORR reaction (OOH dissociation mechanism). I would like to see the effect of electrode potential on reaction free energy. I have...

11 December 2017 911 2 View

Can anyone suggest me how to solve the issue related to NEB in quantum espresso?

Dear All I am learning to perform simple NEB (H2+H=H+H2) calculation using quantum espresso. Based on the information in the link (...

01 February 2017 9,606 0 View

Gaussian Error "CPHF failed to converge in LinEq1"?

04 May 2015 8,596 2 View

Why in industry enzyme catalytic process preferred for the production of rare sugars instead of inorganic catalysts?

Though there are different type of homogeneous (Mo, Ni) and heterogeneous (zeolites) catalysts are available for the production of rare sugars from bulk sugars, but still industries prefers...

09 October 2014 8,849 8 View

Can some one help me to overcome this error: Consistency failure #1 in Separa?

I've started transition state calculation (hydride shift-glucose isomerization) using water as dielectric medium at 350K. For this calculation I'm using split basis set (diffusion function basis...

03 April 2014 2,677 2 View

Is the obtained activation energy (42kcal/mol) considerable for keto enol tautomerization?

I've calculated the energy barrier for keto enol tautomerization of glyceraldehyde by using a Bronsted Acidic site (SiOH) of Al-Zeolite. DFT based B3LYP theory level with 6-31g(d) basis set was...

01 February 2014 2,589 3 View

Can any one help me to solve this MP2 calculation error- Erroneous write?

I've submitted a MP2 calculations with 54 atoms (C H O Si and Ti) with dual basis set (6-31g and LANL2DZ) to optimize the structure. The program terminates with an error " Erroneous write. Write...

31 December 2013 418 13 View

What is the correct way to consider the energy of molecule in IRC calculations?

I have an IRC graph for one of the TS structure and it will give both reactant and product on either end of the IRC. I got some value after considering the energy difference b/n reactant and TS....

11 December 2013 3,482 5 View

How to solve this Gaussian error for Transition state calculation?

I've done with few TS structure (successful) calculation using hf/3-21g, but the same calculation terminate with error with split basis set (B3LYP/6-31g and LANLDZ). Can any one help me to solve...

11 December 2013 2,050 5 View

Can anyone help me to solve the following problem?

I've a few structures which are optimized by a semi empirical method, but by using these optimized structures, if I run the b3lyp calculation with 6-31g basis set, the structure will terminate...

08 September 2013 5,666 3 View

Physics: Why do we describe light by referring to its wavelength, but microwaves and radar pulses by referring to their frequency?

In physics, the description of the properties of light generally refers to its wavelength (nm), while in the range of microwaves and radio waves we refer to the frequency of a signal (e.g. kHz or...

03 March 2021 1,682 3 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 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 are the new 2D nanomaterials were used for Silver nanoparticles stabilization?

In the stabilization of AgNPs are vital in current research interest. However, some of the 2D nano-materials like graphene oxide, MoS2, etc... previously used to stabilize it. But still they shown...

01 March 2021 2,207 3 View

Apart from Nanosilica and CNT's what are the other nanomaterials readily available to use in concrete mixture?

Nanotechnology in concrete materials

01 March 2021 3,379 3 View

What is the density for pva electrospining?

I'm Juan Carlos, a high school student who is working with electropinning, I made an electropinning machine with a 21g needle and a 30kv high voltage source and the distance between my needle is...

28 February 2021 298 3 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

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

Should we reduce the standard unit of length to 0.31951540592 meter ?

The reasoning behind this question is to align the ratios of the proton potential in energy per charge to the speed of light in distance per time. As these two dimensions appear to be related,...

27 February 2021 947 7 View

How do you mesh a thin solid in Fluent?

Hello, I have used the shell function on SpaceClaim to create thin solids for the model I am studying. These are contained within an enclosure for my study. I chose this approach as it avoids the...

24 February 2021 8,856 3 View