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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

Modifying Gauss-Elimination for Tridiagonal Systems – C PROGRAM

C Programs Matrix Operations Numerical Analysis ProgrammingFeb 5, 2018Feb 28, 2018 Manas Sharma

There are many situations in numerical analysis where we deal with tridiagonal systems instead of a complete set of equations. Therefore, using the…

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Hilbert Matrix – C PROGRAM

C Programs Matrix Operations Miscellaneous Numerical Analysis ProgrammingFeb 4, 2018Feb 28, 2018 Manas Sharma

A Hilbert matrix is defined as: where and Example: In this post I have written a code that generates Hilbert matrices using C…

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Transpose of a Matrix – C PROGRAM

C Programs Matrix Operations Numerical Analysis ProgrammingFeb 4, 2018Feb 28, 2018 Manas Sharma

The transpose of a matrix is the matrix obtained by replacing all elements with The following C code let’s the user enter a…

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Determining Roots of Legendre Polynomials and their weights for Gaussian Quadrature – C PROGRAM

C Programs Miscellaneous Numerical Analysis ProgrammingFeb 2, 2018Jun 5, 2018 Manas Sharma

Gaussian Legendre quadrature/ Gauss-Legendre quadrature is a numerical technique used to calculate the definite integral of a function. This is done by evaluating…

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Determinant of a Matrix – C PROGRAM

C Programs Matrix Operations Numerical Analysis ProgrammingFeb 1, 2018Jun 5, 2018 Manas Sharma

Recently, I wrote a blog-post on how to perform Gaussian Elimination to reduce a matrix to the echelon form and solve a system…

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Gauss Elimination – C PROGRAM

C Programs Matrix Operations Numerical Analysis ProgrammingFeb 1, 2018Jun 5, 2018 Manas Sharma

In this post I am sharing with you, several versions of codes, which essentially perform Gauss elimination on a given matrix and reduce…

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Lagrange Interpolation Polynomial – C PROGRAM

C Programs Numerical Analysis ProgrammingJan 15, 2018Jun 5, 2018 Manas Sharma

Given a set of data-points , the Lagrange Interpolating Polynomial is a polynomial of degree , such that it passes through all the…

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ZnS (Wurtzite) – DFT Study

DFT Simulations DatabaseDec 24, 2017Jan 22, 2018 Manas Sharma

Crystal Structure: CIF Source: Ulrich F, Zachariasen W H Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die kristallstruktur des alpha- und beta-CdS, sowie…

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ZnS (cubic) – DFT Study

DFT Simulations DatabaseDec 24, 2017Jan 22, 2018 Manas Sharma

Crystal Structure: CIF Source: American Mineralogist 46 (1961) 1399-1411 Unit-cell edges of natural and synthetic sphalerites Locality: synthetic _database_code_amcsd 0000110 http://rruff.geo.arizona.edu/AMS/download.php?id=00200.cif&down=cif Simulated Powder…

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Dysprosium (Dy-HCP) – DFT Study

DFT Simulations DatabaseDec 24, 2017 Manas Sharma

Crystal Structure: CIF Source: Spedding F H, Daane A H, Herrmann K W Acta Crystallographica 9 (1956) 559-563 The crystal structures and lattice…

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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
    Dec 11, 2024
  • 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
    Nov 16, 2023

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