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

How to visualise the optimized structures with the Quantum espresso ?

I have optimised few structures in QE and trying to visualise it in VESTA. However after converting the final optimised coordinates into .mol or .vasp (which is compatible for...

09 October 2016 3,669 6 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

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Irradiation data for JAPAN?

Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...

03 March 2021 961 3 View

Sutter electrode holder leaking after applying positive pressure. How to fix?

I am using a Sutter electrode holder for my patch clamp experiments, but I'm having trouble keeping positive pressure inside my electrode due to a leak out of the back of the holder. I have added...

02 March 2021 5,829 1 View

What thickness need for ITO to use as conductive layer?

I want to do RF sputtering of ITO on glass substrate using magnetron sputtering. what thickness do i need to make it good conductive layer to use it for PSC. Moreover, whats about thickness of...

01 March 2021 395 3 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

Why is my platinum counter electrode getting dirty during electrodeposition?

I am conducting anodic electrodeposition of MnO2 onto a stainless steel substrate, using a platinum strip as a counter electrode. This is done galvanostatically, with the current held between 5...

27 February 2021 1,829 3 View

How to calculate Ligand-active site distance in a ligand-protein complex from MD simulation?

I have run a MD simulation of a ligand-protein complex in GROMACS using CHARMM forcefield. Reviewer has asked me to calculate Ligand-activesite distance and binding free energy of ligand with...

27 February 2021 4,703 1 View

Why do the air flow results vary totally when adding scalar in CFD ?

Dear All, We are using Autodesk cfd to calculate the air flow in a single sided naturally ventilated room, where air flow depends only on buoyancy due to temperature difference between inside and...

25 February 2021 9,602 4 View

No amplification data for qPCR on MxPro?

I have set up a qPCR run on MxPro with SYBR green and ROX as a reference, however, when I go to the analysis section the program seems to only collect data for the dissociation curves and not the...

25 February 2021 8,039 1 View

How does charge on working electrode changes with rising potential?

During performing CV of a GCE or modified GCE, we rise the potential in the first half of the cycle and reduce it in reverse half. During the first half, what is the nature of charge on GCE or...

25 February 2021 7,994 3 View