Blogs about: Computational Chemistry
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Analyzing Natural Bond Orbitals (NBO) results from Gaussian '03 & '09
I’m posting this white paper “as is” but I will keep on coming to update it, the thing is that I havent had the time to post anything else lately and if I don’t do it like this… more →
Dr. Joaquin Barroso's Blog
Analyzing Natural Bond Orbitals (NBO) results from Gaussian '03 & '09
joaquinbarroso wrote 1 week ago: I’m posting this white paper “as is” but I will keep on coming to update it, the t … more →
Seminar: Fast food for Computational Scientists!
csrins wrote 2 weeks ago: Speaker: Ganesh Venkateshwara, Research Staff, School of Computer Science (SoCS, ANU) Date: Thursday … more →
Natural Bond Orbitals (NBO) visualization
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joaquinbarroso wrote 2 months ago: This is the second post on a series which will try to address common technical questions in computat … more →
Emergency talk. Calixarenes as guest molecules
joaquinbarroso wrote 2 months ago: My boss just told me a few days ago he may not be able to make it to a workshop in Bucharest, which … more →
Polarizable Continuum Model (PCM) in G03
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joaquinbarroso wrote 2 months ago: This is my first post on a series I have in mind regarding frequent questions on the CCL regarding t … more →
'PhD Scholarship in Computational Chemistry, Technical University Denamrk'
00ecofriendly00 wrote 2 months ago: PhD scholarship in computational biochemistry One 3-year PhD scholarship in computational chemistry … more →
Dumb PBS tricks
eutactic wrote 2 months ago: Well, I have had my requisite good idea for the year. If you use a high-performance computing facili … more →
Back to Romania
joaquinbarroso wrote 2 months ago: After two months of working at Pécsi Tudomanyegyetem in the research group of Prof. Kunsagi Sandor, … more →
Inorganic Chemistry paper
joaquinbarroso wrote 4 months ago: A new paper is coming out! These are always good news for someone whose productivity is evaluated by … more →
Moving out
joaquinbarroso wrote 4 months ago: As part of the research project I’m working on here at the Babes-Bolyai University in Romania, … more →
Knots, fishing and the origin of the universe
joaquinbarroso wrote 6 months ago: Most awful post title ever, I know, but maybe I’m still hooked on prof. Schaefer’s confe … more →
PhD position in computational chemistry within a Marie Curie European project
vascoteixeira wrote 6 months ago: We are looking for a PhD student to work in a Marie Curie training network in the field of organic e … more →
The Computational Chemistry List
joaquinbarroso wrote 6 months ago: The Computational Chemistry List (CCL) is a web based forum in which is possible to discuss basical … more →
MolMod '09
joaquinbarroso wrote 8 months ago: I’ve decided what will my topic be this edition of Molmod! Some years ago, back at UNAM, we pu … more →
Density Functional Theory
joaquinbarroso wrote 8 months ago: Once again I’ve run into the same ‘ol discussion: why DFT is better than HF. Of course D … more →
GaussQ 1.0
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gangurru wrote 1 year ago: version 1.0 freeware release May 30, 2008 by: TRN, LCAC, KASETSART UNIVERSITY, THAILAND INSTALLATION … more →
AOMIX
gangurru wrote 1 year ago: AOMIXPAR.txt DOS 0 5 0.5 0.05 0.5 1. aomix.exe -use FILE.dat for MO sections 3 0 1 97 -2 SWNT1 0 98 … more →
UGA Graduate School
aevaughn wrote 1 year ago: Anyways, so I had a great time at GaTech meeting Dr. Sherrill! However, in the end I felt that UGA a … more →
UT-Knoxville REU-2007 Summary with R. Harrison
aevaughn wrote 1 year ago: 3 projects: 1) To write a Hartree-Fock program(calculate the energy of a Lithium hydride) in FORTRAN … more →
