Tags » Computational Chemistry

radial distribution function (RDF)

assalamu’alaikum warahmatullahi wabarakatuh

ketemu lagi ya :), kali ini aku ingin membahas sedikit tentang analisis trajektori yang biasa dilakukan dalam simulasi dinamika molekular, terutama untuk ion-pelarut. 264 more words

Kimia Komputasi

Interactive Computer Simulations for the Masses

A collection of software engineers, researchers, and smart cookies at the University of Colorado Boulder developed (FREE!!!) interactive teaching tools that are extremely useful at demonstrating some difficult scientific concepts. 449 more words

New Science

Need for data persistence

Computational chemistry research is taking a crack on big data. Like the crystal structure predictions that we are tackling on. Routingly we will be dealing with tens of thousands of putative crystal structure being generated, and when through stages of energy minimizations and post-processings to get out, if not one, just a handful of low energy structures, which hopefully will somehow match the experimentally found strcture. 430 more words

1-Year Postdoc in Computational Chemistry in Germany

A one-year contract as a postdoc associate is available in the group of Mario Barbatti (www.barbatti.org) at the Max-Planck-Institut für Kohlenforschung in Mülheim an der Ruhr, Germany, to start in September, 2014. 94 more words

Quantum Chemistry

Atomistic Mechanisms of Phase Boundary Evolution during Initial Lithiation of Crystalline Silicon

 The Journal of Physical Chemistry  [PDF

 [movie 1] : Formation of a phase boundary at the Si(100)

[movie 2] : Formation of a phase boundary at the Si(110) 9 more words

Computational Material Science

New paper in JACS

Well, I only contributed with the theoretical section by doing electronic structure calculations, so it isn’t really a paper we can ascribe to this particular lab, however it is really nice to see my name in JACS along such a prominent researcher as Prof. 411 more words

Computational Chemistry

adding external basis set to turbomole

Assalamu’alaikum warahmatullahi wabarakatuh

kali ini kita akan mencoba memasukkan basis set eksternal ke dalam turbomole. di beberapa tulisan yang telah lalu kita telah mencoba memasukkan basis set eksternal ke dalam… 135 more words

Kimia Komputasi