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23/04/2020

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Computational Paradox
23/04/2020

Computational Paradox

In chemistry, HOMO and LUMO are types of molecular orbitals. The acronyms stand for highest occupied molecular orbital a...
22/04/2020

In chemistry, HOMO and LUMO are types of molecular orbitals. The acronyms stand for highest occupied molecular orbital and lowest unoccupied molecular orbital, respectively. The energy difference between the HOMO and LUMO is termed the HOMO–LUMO gap. HOMO and LUMO are sometimes called frontier orbitals in frontier molecular orbital theory. The difference in energy between these two frontier orbitals can be used to predict the strength and stability of transition metal complexes, as well as the colors they produce in solution.
Here i show one molecule homo-lumo energy gap with figure which is done by Gaussian 09 program package-

Mahe RamadanThanked By: Computational Paradox
19/04/2020

Mahe Ramadan
Thanked By: Computational Paradox

Gaussian: Gaussian is a commercial computational chemistry software for modelling electronic structures. While the use o...
18/04/2020

Gaussian: Gaussian is a commercial computational chemistry software for modelling electronic structures. While the use of Gaussian is free for University researchers, the ARC team has to enable users to run Gaussian on an individual basis; if you are planning to run Gaussian, let the ARC team know. The guide shows how to-
1.Prepare a Gaussian job submission script
2.Submit and run a Gaussian job.

Gaussian on the ARC systems: Both Gaussian 03 and Gaussian 09 are available on all the ARC systems and were built from source. They can be loaded using the commands module load gaussian 03 and module load gaussian 09 respectively. (There are several modules available for each in fact but users should normally use the default module). Gaussian is a multi-threaded application and users are advised to take advantage of this feature as it leads to a faster ex*****on. Running Gaussian multi-threaded is controlled from the header of the Gaussian com input files.

One of the application is molecular electro static potential (MESP) which help to find the positive and negative charge of a compound. The colour scheme for MESP surface is red colour parts represent the electron rich or regions of negative electrostatic potential, blue colour parts represent the electron deficient or regions of positive electrostatic potential, light blue colour parts represent the slightly electron deficient regions, yellow colour parts represent the slightly electron rich regions, and green colour parts also represent the regions of zero potential. Potential decreases in the order-red, orange, yellow, green, blue. Furthermore the negative regions (red colour) of MESP are related to electrophilic reactivity and the positive ones (blue colour) are related to nucleophilic reactivity. This figure provides a visual representation of the chemically active sites and comparative reactivity of atoms.

17/04/2020

Stay tuned to this page to get basic ideas on the following software-
1. Gaussian 09:
Vibrational frequency (IR), Reaction energy, Reaction
Entropy, Gibbs free energy, HOMO-LUMO gap,
Conformational analysis (Bond length, Bond angle,
Dihedral angle), NBO analysis, Fukai function, Global
descriptors, Uv spectroscopy, Non– covalent interaction,
Circular dichroism, Dipole moment, Non-linear optics,
Polarizability, Mulliken and NBO charges, Molecular
electrostatic potential (MESP), 1H and 12C NMR.
2. Gaussum 3.0
3. Multiwfn
4. Molecular Docking
5. ADME/T
6. Pass prediction
7. Mendeley: Referencing software
8. Graph pad prism
9. Chem 3D pro 7
10. Sigma plot 10.0
11. Origin pro 9.0
12. Data analysis: SPSS

Life Science and Computational Research Based Organisation
17/04/2020

Life Science and Computational Research Based Organisation

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