Reach for the Stars

Reach for the stars, and touch the sky,

Believe in yourself, and you'll soar high.

Don't let fear or doubts hold you back,

For in your heart, there is a hidden track.

With every step and every breath,

You're one step closer to your true path.

So don't give up, don't let go,

For greatness lies within you, ready to show.

The road may be long and winding,

But with determination and heart, you'll keep climbing.

In the end, the view from the top,

It will make the struggles worth every drop.

So, dream big, and chase your goals,

For you are the master of your own roles.

Believe in yourself, and you'll go far,

For within you, there is a shining star.

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Mastering Basis Sets in Theoretical Chemistry: Physical Meaning, Types, Applications, and BSSE Correction

Basis Set in Theoretical Chemistry: An Introduction In theoretical chemistry, the concept of a basis set plays a fundamental role in the calculation of molecular properties. A basis set is a collection of functions used to approximate the wavefunction of a molecule. The wavefunction represents the quantum mechanical state of a molecule, and its calculation is the foundation for the prediction of molecular properties such as bond lengths, bond angles, and energies. The choice of basis set significantly affects the accuracy and computational cost of the calculation. Therefore, selecting the most suitable basis set is critical for obtaining reliable and accurate results. We will be looking at... · why we use basis sets. · the physical meaning of basis sets. · why to use STOs and GTOs. · ...

NCI Analysis From Scratch Using Gaussian and Multiwfn software

Non-covalent interactions are important in understanding the behavior of molecules and materials in chemistry and biology. These interactions include hydrogen bonds, van der Waals forces, electrostatic interactions, and more. Calculating and analyzing non-covalent interactions can be crucial for predicting molecular structures, binding affinities, and other properties. Here's a general guide on how to calculate and analyze non-covalent interactions: 1. Software and Tools: You'll need specialized software or tools to perform quantum mechanical calculations or molecular dynamics simulations. Some popular options include Gaussian, DFT (Density Functional Theory) programs, and molecular modeling software like VMD, PyMOL, and Gaussian. 2. Geometry Optimization: Start by optimizing the geometry of the molecules or complexes of interest. This involves finding the lowest energy structure by minimizing the potential energy surface. 3. Identify Non-Covalent Interactions: Once you have o...

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HOMO and LUMO are terms used in chemistry to refer to the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), respectively. These orbitals are important in understanding the electronic structure and reactivity of molecules, especially in the context of organic and inorganic chemistry and chemical reactions. HOMO (Highest Occupied Molecular Orbital): The HOMO represents the highest energy level of molecular orbitals that contain electrons. It is typically involved in chemical bonding and determines the electron-donating properties of a molecule. In terms of significance: It dictates the reactivity of a molecule in nucleophilic reactions. Molecules with higher energy HOMOs are more prone to donate electrons and act as nucleophiles. It plays a crucial role in determining the absorption spectrum of molecules. Absorption of light often involves promotion of electrons from the HOMO to the LUMO or higher energy orbitals, depending ...

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