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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.

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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.

Wrapping it up!


This year went by in a heartbeat. A lot of things happened and some nice research was performed. I especially enjoyed the summer in Hungary and working at Pecsi Tudomanyegyetem. Now the year is coming to an end and so is my contract as a scientific researcher at the Babes-Bolyai University, unfortunately the lack of further funding prevents me from extending my stay here for another year (damn crisis!), so now I’m in search of a new job whether it is in academia or in the industry, the important thing for it is to be challenging and interesting, also well payed, of course. I’m keeping my options open and I already have some which I will look into very carefully. I’m not going to jinx them by posting them here 🙂

Even though the year and my contract are almost finished I’m far from being free of work. I’m currently working on the final details of a couple of papers concerning this year’s work; next week (1st December) I travel to Skopje, Former Yugoslavian Republic of Macedonia, to lead a workshop for undergrads on computational chemistry; finally, on the last day of my stay in Romania I will give a small lecture for masters students on Molecular Dynamics. Aside from all that we have to count the numerous good-bye visits to friends and colleagues.

Romania is a beautiful country with a rich cultural heritage. Unfortunately there are still a lot of struggles within the ruling forces hindering the progress of the country as a whole. Romania has been a constant presence in my life for a few years now since I came here as an graduate student for a research stay in 2005. I encourage everybody to put this country in your future tourism list and take the Transylvanian tour as I call it (Bucharest-Sinaia-Brasov-Sibiu-Sighisoara-Cluj Napoca); for those interested in skiing there are marvelous stations in Poiana Brasov and in Straja near Petrosani. Here’s to my second home, my heart remains in Transylvania, multumesc Ardeal!

Changes are always thrilling, lets see what the future has for us in the short term. In the mean time I want to wish everybody to have happy winter holidays and enjoy them with your loved ones.

Peace

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!

Back to Romania


After two months of working at Pécsi Tudomanyegyetem in the research group of Prof. Kunsági-Máté Sándor, I go back now to my previous office at the Babes-Bolyai University in Cluj-Napoca, Romania. Working here at Pécs has been a stimulating experience as well as a very productive one. We managed to obtain enough data as to prepare a couple of papers, which should be ready for submission in about a month. Several calculations on the hosting properties of a selected series of calixarenes were performed in order to further shed light on their skeletal properties with and without guests. NBO calculations were also carried out to assess the bonding properties within these molecules. Most calculations were carried out at the HF/6-31G(d) level of theory and only some DFT (B3LYP) were performed for comparison only. We expect to further understand the mechanisms by which calixarenes work as molecular recognition agents.

Be this a public recognition of the Hungarian hospitality, specially that of Prof. Kunsagi Sandor.

Kösönöm!

Moving out


As part of the research project I’m working on here at the Babes-Bolyai University in Romania, I must now pay a visit to prof. Sandor Kunsagi-Mate in Pecs, Hungary. I’ve met prof. Kunsagi in several occasions before and I’m looking forward to working with him in his research team, although unfortunately he will have to leave next week to the far east to check on some of his multiple collaborations around the world. I’m also looking forward to use their computer facilities which I think are physically located in Budapest. Living near Budapest is something I’m also very much excited about since it’s one of my favorite cities in the world.
I haven’t read much about the University I’m going to, other than it’s the oldest university in Hungary dating back from the days in which King Matei Corvin ruled the Hungarian Empire. King Mathias was born in Cluj-Napoca, by the way. That’s a good 600 years now!
It’s always exciting to start anew in a completely different environment with a new research team. This time my chances of learning a bit of the language are pretty slim. In fact I’ve heard a lot of Hungarian here in Cluj and I haven’t learned too much, other than some isolated words.
Despite all the problems we face on a daily basis here at UBB I will miss Romania while I’m gone; it could be for a month or two. Romania has crawled under my skin, so even if I -often- complain about their ways and customs, it is now a part of me and I think I’m starting to feel homesick.
Pecs will be a nice adventure, I’m sure.

MolMod ’09


I’ve decided what will my topic be this edition of Molmod! Some years ago, back at UNAM, we published a paper entitled: “Phosphane Free Heck couplings catalyzed by Pd(II) Fluorinated Aniline Complexes of the type trans-[PdCl2(NH2ArF)2]” In this paper we calculated the electronic structure and bonding properties of the fluorinated ligands as a mean to assess the trends observed in the catalytic activities of the different Pd(II) complexes. The reference is a bit old, I know, but my most recent work has already been presented in this forum, and my current research is only a couple of months old so I don’t have too much data as to conclude anything on the current hypothesis.

The full reference is listed below and it may be accessed through any specialized web journal service (upon subscription) or by direct request to the author 🙂

Journal of Molecular Catalysis A: Chemical 247 (2006) 65–72
Oscar Baldovino-Pantaleon, Joaquın Barroso-Flores, J.A. Cogordan, Simon Hernandez-Ortega, Ruben A. Toscano, David Morales-Morales

Molmod ’09 at Babes-Bolyai University


Since January ’09 I’ve been working in Romania as a researcher at the Babes-Bolyai University in the group of Prof. Dr. Ioan Silaghi-Dumitrescu, who is the organizer of the Molmod conferences. This year it will be the third time this conference takes place and for the third time I will be participating in it, only this time I was also appointed as part of the scientific committee.  Two of the speakers are Prof. Paul Mezey and Prof. Odon Farkas  who have made outstanding contributions to the fundamental understanding of computational chemistry as well as their software applications.

As for my participation I’m still to decide the topic since my current research hasn’t generated enough data yet. I will have to resort to a previous publication of mine.

A new beginning


This is the first post on this new blog of mine. Other blogs I’ve participated/created are displayed below; they both reflect what have been major interests in my life: movies and food. For years I’ve been reluctant to have a personal more professional blog but I think the time has come to start building a presence on the web regarding my activities for whomever might find them interesting or useful, and even if nobody does, this may become a good reference point to my work and interests. I now face the question about merge my different blogs into one, would that be useful? if so, how to do it?

Other blogs of mine:

Movie reviews

Food reviews

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