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Dr. Joaquin Barroso's Blog

Scientific log of a computational chemist - "Make like a molecule and React!"
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Last spring I was invited by The State Council for Science and Technology (COMECyT) to be part of the jury in the 5th Mexican Science and Engineering Fair and now we just had the finals here in Toluca. For the first part of this competition several projects were evaluated in their originality and relevance as well as their feasibility.

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If a mind is a terrible thing to waste, then wasting a collective mind is an even more terrible thing. During the past weekend the library at the institute of chemistry suffered a flood caused by a broken pipe just above it, which incidentally happens to be the lab were I used to work as an undergrad student. When it comes to scientific journals, our institute still relies a lot on paper issues for the oldest numbers;

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This morning at around 9 AM, I guess, this little blog of mine reached a significant milestone: It reached 100,000 visitors! The blog started about 3.5 years ago when I was still living in Romania working at the lab of the late Prof. Dr. Ioan Silaghi-Dumitrescu.

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I don’t know why I haven’t written about the Local Bond Order (LBO) before! And a few days ago when I thought about it my immediate reaction was to shy away from it since it would constitute a blatant self-promotion attempt; but hell! this is my blog! A place I’ve created for my blatant self-promotion! So without further ado, I hereby present to you one of my own original contributions to Theoretical Chemistry.

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Calculating both Polarizability and the Hyperpolarizability in Gaussian is actually very easy and straightforward. However, interpreting the results requires a deeper understanding of the underlying physics of such phenomena. Herein I will try to describe the most common procedures for calculating both quantities in Gaussian09 and the way to interpret the results;

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A new paper has been published and that is always good news. The paper entitled “Synthesis of new γ-lactones from preactivated monosubstituted pyrazines and TMS–ketene acetals” coauthored by Azucena Garduño-Alva, M. Carmen Ortega-Alfaro, José G. López-Cortés, Isabel Chávez, Joaquin Barroso-Flores, Rubén A. Toscano, Henri Rudler and Cecilio Álvarez-Toledano was a fruitful collaboration between several researchers […]

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We recently got notice of our paper being accepted for publication in the Journal of Inclusion Phenomena and Macrocyclic Chemistry . We are very pleased with this news! The paper’s title is “ Ab initio calculations of electronic interactions in inclusion complexes of calix- and thiacalix[n]arenes and block s cations ” and is being co-authored by Dr. Petronela Petrar, Prof. Dr. Kunsagi-Mate Sandor, the late Prof.

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In science one thing is true and universal: We need funding. Here in Mexico the main source of funding comes from the National Council for Science and Technology (Consejo Nacional de Ciencia y Tecnología, CONACyT) which is an institution that depends directly from the federal government. Over the years different policies have prevailed and right now we are not looking into a good future.

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The Joint Center for Sustainable Chemistry Research (Centro Conjunto de Investigación en Química Sustentable) was born in 2008 as a project between the Institute of Chemistry from the National Autonomous University of Mexico and the Chemistry School from the Mexico State Autonomous University aimed to the development of research in green and sustainable chemistry as well as that of human resources trained in the same areas.