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A Computational Chemistry Alphabet for Curious Young Minds

21 Nov

How to Properly Cite VASP in Your Research Papers | A Guide with Examples and Formats

11 Dec

Exchange-Correlation Functionals [Explained for Beginners]

1 May

Why is chemical accuracy defined as 1 kcal/mol? [SOLVED]

29 Apr

GTR and Cosmology (Theory I) – Question Paper [M.Sc Physics III Sem] – Delhi University

Question Papers (Msc Physics)Dec 12, 2017Dec 12, 2017 Manas Sharma

I am posting here the question Paper for the subject: General Theory of Relativity (GTR) and Cosmology (Theory I) for the III semester…

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Astronomy and Astrophysics(Theory I) – Question Paper [M.Sc Physics III Sem] – Delhi University

Question Papers (Msc Physics)Dec 12, 2017 Manas Sharma

I am posting here the question Paper for the subject: Astronomy and Astrophysics (Theory I) for the III semester year 2017. The question…

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Physics at Nanoscale (Theory I) – Question Paper [M.Sc Physics III Sem] – Delhi University

Question Papers (Msc Physics)Dec 1, 2017Dec 1, 2017 Manas Sharma

I am posting here the question Paper for the subject: Physics at Nanoscale (Theory I) for the III semester year 2017. The question…

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TiO2 (Anatase) – DFT Study

DFT Simulations DatabaseNov 13, 2017Dec 19, 2017 Manas Sharma

Crystal Structure: CIF Source: Acta Crystallographica B47 (1991) 462-468 Structural and thermal parameters for rutile and anatase Locality: synthetic _database_code_amcsd 0019093 http://rruff.geo.arizona.edu/AMS/CIF_text_files/11272_cif.txt Simulated…

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Silicon – DFT Study

DFT Simulations DatabaseNov 12, 2017Dec 19, 2017 Manas Sharma

The following is a DFT based study of Silicon (Diamond FCC) crystal using the package Quantum Espresso. Crystal Structure: CIF Source: Wyckoff R…

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Problems on Ordinary Differential Equations using Euler, Runge-Kutta – C PROGRAMMING

C Programs Numerical Analysis Programming Ordinary Differential EquationsNov 11, 2017Jun 5, 2018 Manas Sharma

I have already showed you guys how to solve an ODE using Euler Method and Runge-Kutta method. In this post I am posting…

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XRD Pattern Simulator – C++ Program

Nanoscience and NanotechnologyNov 4, 2017Nov 4, 2017 Manas Sharma

Recently, for my nanoscience lab, I was required to work with diffractometers, and understand the whole process. As many of you might already…

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Contracted Bianchi Identity – [PROOF]

General Theory of RelativityOct 12, 2017Dec 7, 2017 Manas Sharma

The contracted Bianchi Identity in GTR can be written as: where is the Einstein Tensor such that, and is the Ricci Tensor and…

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Alpha-Fe2O3 Synthesis by Sol-Gel Technique and Characterization [LAB MANUAL]

Lab Manual Nanoscience and NanotechnologySep 27, 2017Oct 15, 2017 Manas Sharma

This semester, in the Nanoscience Lab, I was required to prepare alpha-Fe2O3(Hematite) by sol-gel method for my first experiment. This was a great…

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Runge-Kutta Methods – C PROGRAM

C Programs Numerical Analysis Programming Ordinary Differential EquationsSep 17, 2017Jun 5, 2018 Manas Sharma

Runge-Kutta Method is a numerical technique to find the solution of ordinary differential equations. The second-order Runge-Kutta method uses the following formula: The…

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Latest Articles

  • A Computational Chemistry Alphabet for Curious Young Minds
    Nov 21, 2025
  • How to Properly Cite VASP in Your Research Papers | A Guide with Examples and Formats
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  • Exchange-Correlation Functionals [Explained for Beginners]
    May 1, 2024
  • Why is chemical accuracy defined as 1 kcal/mol? [SOLVED]
    Apr 29, 2024
  • What is Electron Correlation? [EXPLAINED]
    Dec 4, 2023
  • Automate Bulk Downloading of Molecular Properties and 3D Structures from ChemSpider with Python and Chemspipy
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