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100,000 visitors!


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. Back then I started the blog as a way to make my research visible to others and maybe in that way I could gain some notoriety which could help me in the near future to land a fine research position. None of that happened. I remember we were having some issues with some PCM calculations in the lab and after a lot of hard work and a lot of asking we gather some tips to work with implicit solvation models in Gaussian. Prof. Silaghi suggested we should write them down and put them on the wall of the lab so we had them available at all times; it was then when I suggested we could place them in my little blog so we had them available online. This happened in September 2009, three years ago, and little did I know, this post became quite popular, it is still one of the most visited ones in the blog. Later on we had a similar problem while trying to visualize Natural Bond Orbitals, there was too much information but it was all scattered, so we did it again, we gathered some of the info and made a new post which became also quite popular.

100,012 visitors this morning. Thanks!

Little have I written about my own work, mostly because of fear of being scooped, I guess.

I’d like to thank every reader who has ever liked, commented, rated, favorited, shared, reblogged, blogrolled, recommended any of my posts and the nearly 200 people who have subscribed or followed this little blog, as I like to call it.

Paper accepted to Journal of Inclusion Phenomena


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. Dr. Ioan Silaghi-Dumitrescu and yours truly. Most of the work reported in this article was performed at the Faculty of Chemistry of the Babeş-Bolyai University in Romania and also at Pécsi Tudomanyegyetem in Hungary (one lovely summer that was!)

In this paper we address the calculations of the cavity of a small family of calixarenes and explore the electrostatic interactions present when some s block cations are inserted within. Two main factors affect the stability of the complexes: Fitting. The ratio between the cation radius and the mean size of the cavity; The second factor is the ionic-π interactions with the aromatic rings that make the cavity.

As usual the paper is available in pdf format at your request from this author.

Reference:

Barroso-Flores, Joaquín; Silaghi-Dumitrescu, Ioan; Petrar, P. M.; Kunsagi-Mate, Sandor* Ab initio calculations of electronic interactions in inclusion complexes of calix- and
thiacalix[n]arenes and block s cations J. Incl. Phenomena April 2012
DOI:10.1007/10847-012-0144-6

Prof. Dr. Ioan Silaghi-Dumitrescu (1950-2009)


Yesterday, on December 25th prof. Silaghi passed away. He leaves us all, his students, co-workers, friends and relatives with a deep hole in our hearts. We all witnessed what a hard year he had in terms of health and we are solely comforted by the thought of him not suffering anymore. I hereby send my condolences to his wife, children and grand children hoping they find comfort and peace. I guess I could write about the director of the faculty of chemistry; about my boss; about my co-advisor during my grad student years but instead I want to write about the man and friend who in no little way touched and changed my life.

I met Ioan in 2002 during his last visit to the Chemistry Institute at UNAM in Mexico City when he came along his wife, Prof. Dr. Luminita Silaghi-Dumitrescu, to give an introductory course on molecular modelling. For a long time, he had been close to Dr. Raymundo Cea-Olivares, director of the institute, who at the time was also my advisor in my first year in grad-school; back then I was intending to work in the realm of inorganic chemistry and although I was becoming increasingly interested in theoretical chemistry, Ioan’s lectures were partially responsible for me changing my main research topic. It wasn’t only until 2005 that I had the opportunity to go and work with him for 6 months at Babes-Bolyai in Romania. Although his schedule was usually tight he always found time to talk, however briefly, with his students. He was always present at his students’ birthday parties, ready to sing ‘La Multi Ani’ or to tell us all a new joke. A youthful and warm man, Ioan also found time that summer to help me out with my immigration problems. A couple of years later he fought and won a huge battle against cancer; apparently it came back, this time for good.

After I left he offered me a postdoc position which I kept postponing until last year when I finally took it and although we didn’t see eye-to-eye on some things, I’m glad I took this position and was able to work with him once again. He always believed in me and my work, and for that I will always be most grateful to him. I will miss one of my mentors, a dear friend, a truely warm and loving man. May he rest in peace.

La revedere Ioan, ne vedem dincolo o zi.

Emergency talk. Calixarenes as guest molecules


My boss just told me a few days ago he may not be able to make it to a workshop in Bucharest, which is actually more of a bilateral conference between Romania and South Korea. So it seems I’m due up for making a presentation for this meeting on next Wednesday (that is the day after tomorrow!). The down side? I’m not available tomorrow (Sep. 15th) because I’m going to Bucharest to attend an Independence Day celebration thrown by the Mexican Embassy. Anyway, I had a layout of a presentation about the research on calixarenes I’ve done all year long., so I’m just filling in the slides with relevant data and some info about our facilities, as a way to also make some advertisement of our very own Babes-Bolyai University.

This talk will let me assess how much progress have we made so far and how much work do we still have to perform. Once again, quoting prof. Raymundo Cea-Olivares: Projects aren’t finished, they are dropped! It’s already the middle of September so it’s about time to wrap it up so we may have some published papers by the end of the year.  In the mean time, I better hurry up so I can celebrate Mexico’s independence 199th anniversary without any worries or due work.

Viva Mexico!

Schaefer, Hawking and God


Last week we had the visit of prof. H. F. Schaefer III here at Babes-Bolyai, that awarded him an honoris causa doctorate for his contributions to computational chemistry, which I must say have been groundbreaking and paradigmatic. Nevertheless his visit is not without controversy. He gave a presentation entitled “Stephen Hawking, the Big Bang and God” which has previously caused some controversy (link) because in it he (somewhat strongly) hints that Christianity is the only valid way/path to a reconciliation between science and religion since widely accepted cosmological theories such as the Big Bang find correlations with creation ideas found in the Bible. He actually stated that the idea of an infinitely old universe is in accordance with Hinduism but not with Christianism. He of course didn’t go as far as to say that because of this reason, BBT is the right one. He said that Walter Nernst and other prominent scientists “hoped” the universe was infinitely old because that would be easier and more comfortable to accept.

The Q&A session was highly predictable: People asking questions such as “how can we believe in the Genesis if nobody was there?“; “aren’t most scientist around the world atheists?“; “who then created God?“. In a nutshell: very cheap attempts to try making Dr. Schaefer contradict himself, as if he hadn’t heard them all before! I imagine some of them thought “I’m going to make him realize God doesn’t exist!” Faith by definition needs no proof, scientists base their conclusions on proofs, so shouldn’t he first proof that God exists and then believe in him? In my opinion he doesn’t have to. Many scientists have separated their religious beliefs from their work in a successful way without feeling contradicted. Schaefer is an exceptionally intelligent person so he conducted his talk in a very intelligent and respectful way, stating every now and then that this were his beliefs and only his.

I myself asked him something of a more practical nature: I started by saying that religious beliefs are a very personal affair and that a debate on the existence of God could take forever “If so many scientists are tracing parallel lines between science and the Bible, doesn’t threatens the work of non-christian scientists and exposes them to be segregated from main stream science?” The answer I got was somewhat vague: “Science, as we know it today, was generated by Christians and has so far been extended to everyone, so now that [science] is out there everyone can be a part of it”.

Of course anyone is entitled to whatever religion he/she wants, but is it wise to preach, however subtly, from such a position? Religion is a very personal affair and I think that such a talk may influence young science students into follow non-scientific endeavors such as this intelligent design theory we have heard a lot about in recent years. Then again it would be tough not to fall into the intolerant category if one is to ask such speeches to be banned from universities all together, since a university should be the perfect place for respectful and insightful debates. In this same way, the work of scientists shouldn’t be scrutinized under a religious lens that could ultimately segregate the work of those who don’t agree with us.

Believe and let believe; that’s more my philosophy. Lets be inclusive and open minded, religions wont vanish, just as skepticism wont vanish either. Let both be starting points for ideas to arise so by hard work we ultimately achieve a full understanding and control of Nature (yes, with a capital N).

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