Tags » Computational Chemistry

New Paper in JIPH - As(V)@calix[n]arenes

As part of an ongoing collaboration with the University of Arizona (UA) and the Center for Advanced Research and Studies (CINVESTAV – Saltillo), we are looking into the use of calix[ 227 more words

Computational Chemistry

Normal Coordinate in Gaussian

To get the normal coordinates of a given molecule a frequency calculation is needed. 351 more words

Kimia Komputasi

Menggambar molekul dengan Avogadro

Hi, pada kesempatan ini saya ingin berbagi tentang software Avogadro. Software ini merupakan software tidak berbayar dengan lisensi GNU. Sofware ini dapat anda unduh dari link berikut… 44 more words

Computational Chemistry

Software Gaussian untuk Komputasi Kimia

Kimia dapat dipelajari melalui eksperimen dan juga teori. Gaussian merupakan salah satu software yang cukup powerful dalam bidang komputasi kimia. Gaussian dapat menghitung struktur energi (pita energi) dari suatu molekul dengan menggunakan beberapa metode, seperti Density functional theory (DFT), ZINDO, dan CIS. 109 more words

Numerical Analysis

Introduction to R for Computational Chemistry Students

This morning I’ll be introducing R for computational chemistry class at Room 9305 Labtek V (hosted by Dr. Rukman Hertadi, ResearchGate profile). Check out… 55 more words


Quantifying σ-Holes - G09 and MultiWFN

Some atomic properties such as an atomic charge are isotropic, but every now and then some derivations of them become anisotropic, for example the plotting of the Molecular Electrostatic Potential (MEP) on the electron density surface can exhibit some anisotropic behavior; quantifying it can be a bit challenging. 636 more words

Computational Chemistry