I need help in Guassian Calculations?

How to calculate the ground state and excited states energies?. For details please check the attached picture..

09 October 2017 7,201 7 View

Need help in calculating intensity of xenon lamp (simulated soalr light source) ?

09 October 2017 3,393 3 View

Is Elsevier replacing impact factor by CiteScore?

Is Elsevier replacing impact factor by CiteScore?

05 June 2017 6,108 9 View

New Impact factors (JCR2017) for Journals are released now?

New Impact factors (JCR2017) for Journals are released now?

05 June 2017 6,445 95 View

A molecule having absorption maxima at 623 nm shows direct photolysis by UV-254 nm light. what could be the possible reason?

a molecule having absorption maxima at 623 nm shows direct photolysis by UV-254 nm light. what could be the possible reason?

02 March 2017 6,103 3 View

I have synthesized TiO2 thin film with exposed {001} facets on Ti-substarte by hydrothermal technique. ?

I have synthesized TiO2 thin film with exposed {001} facets on Ti-substarte by hydrothermal technique. I am proposing that because TiO2/Ti films are exposed with {001} facets, so that's why the...

09 October 2016 2,529 3 View

What is meant by {001} facets of TiO2?

I want to know what is meant by {001} facets of TiO2

03 April 2016 3,876 0 View

Any suggestions for the plausible mechanism of the shape evolution of {001} facets TiO2 particles with increase in hydrothermal time?

I am synthesizing {001} facets TiO2 particles by addition polyvinyl alcohol (PVA) to hydrothermal solution along with HF, and isopropanol : water. I observed that when hydrothermal time is...

03 April 2014 2,928 9 View

Byproduct identification using UPLC-MS/MS from total ion chromatogram?

I have analyzed a Bezafibrate sample obtained after 90 minutes exposure to UV-radiations on UPLC-MS/MS to identify the formation of byproducts. Now the TIC I obtained has various peaks...

08 September 2013 5,198 1 View

What are the advantages of using TiO2 film on immobilized Ti-support over TiO2 particles for waste water treatment?

What are the advantages of using TiO2 film on immobilized Ti-support over TiO2 particles for waste water treatment?

07 August 2013 5,535 4 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 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 to formulate Energy minimization in Molecular dynamics simulation for alloys using meam potential?

during MD simulation, the atoms are not moving as per required. The problem (as per my observation) lies in energy minimization technique. upon application of tensile strain in x or y direction,...

22 February 2021 380 5 View

Magnetismic Gravity in the universe?

MAGNETISMIC GRAVITY What is magnetism? Something magnetic has a + and - charge. If 2 + or - are pushed if + and - are pulled. But what is the main reason for this? Why does magnetism have a pull...

21 February 2021 9,538 3 View

Has anyone succeeded in capturing uranium atoms in a fullerene structure?

Additional questions are: What are the encapsulating atoms? How difficult was the process and what rates were achieved? What factors most seriously affect the economics?

20 February 2021 3,134 5 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View

What are the potential shell well and atomic solvation parameters for the boron atom?

I have a protein-ligand docking project. The ligand contains boron atoms that are not detected by Autodock software. To solve this problem, it is necessary to introduce the boron atom to...

19 February 2021 1,236 1 View

How to combine two geometries in LAMMPS ?

I am trying to simulate contact angle of water on a quartz slab using LAMMPS. I have created and equilibriated the quartz slab and the water cluster separately. Now I want to create a composite...

17 February 2021 5,884 2 View

Rdf of atoms from a COM or point in lammps or VMD?

Hello all, as I understand there isn't any straight way to get an rdf of atoms from the center of mass or a coordinate of specific atoms in lammps. I wonder if anyone know any trick or way to get...

16 February 2021 2,517 2 View

What is error #2070 in gaussian.how we do resolve it?

We want to ONIOM calculation in gaussian16. However, gaussian doesn't work. What should we do? Atom 15 layer R linked to atom 85 is also bonded to atom 161 in layer M bad...

15 February 2021 7,766 3 View