Joint Center for Research in Sustainable Chemistry (Centro Conjunto de Investigación en Química Sustentable, CCIQS). Toluca, Estado de México, México.

  • Calixarenes as molecular recognition agents

Calixarenes constitute a remarkable family of macrocyclic cavitands due to their functionalization possibilities and the array of sizes to which they can be synthesized. With a rather straightforward synthesis, calixarenes have drawn a lot of attention as molecular recognition agents. In our lab we calculate the different electronic interactions with various substrates so we can ultimately design a calixarene with tailor-made properties for molecular sensors, drug carriers and extraction agents.

  • Photosynthesis

Research on the Fenna-Matthews-Olsen complex in Green Sulfur Bacteria serves as a suitable model for the atomistic investigation about the first steps of energy transfer during Photosynthesis. The FMO acts as a molecular wire that transfers the energy from the pigment’s excited states to the first reaction center in photosystem 2; recently, it has been discovered that the process by which this occurs is through coupled quantum coherence. Understanding of the photosynthesis process will allow us to eventually harvest sunlight more efficiently.

The research group photo!

UPDATE: Check out the new Research Group Page on this site! which renders the picture below obsolete


Our current research group

We still want need you!

  1. Ahmet Kunduracioglu

    Hello!, I am a chemistry teacher and PhD student in Turkey. I am now studing in synthesis chem (N-heterocyclic carbenes) But want to continue on computational chem. too. I don’t know which software to use and how to’s. So can you give a help to me about this. I want to learn Gaussian and how to make publishment from it. And i want to ask what about molekel… it is free and small but is it really practically suitable… Thank you.

    • Molekel is only a visualizer, that means you can’t perform calculations with it, only visualize the results from calculations performed elsewhere. I will post a short tutorial on Gaussian very soon (I promise) so you can learn how to start working with it, ok? Please stay tuned!! But let me tell you that learning all the things you can do with it can be a long process, so just be patient, ok? I have a friend here who works with N-heterocyclic carbenes, you could come to Mexico and work with her while you learn how to use Gaussian with me! how does that sound?

      HAve a nice day!

  2. Agapito Serrato III

    ” But let me tell you that learning all the things you can do with it can be a long process, so just be patient, ok?”

    This has to be the understatement of the year! I am a junior Chemistry Undergrad and have been using Gaussian 03 & 09 for almost 16 months and I can wholeheartedly support the qoute as true. So, Good Luck!

    • Thanks Agapito!
      At this rate, by the time you become a grad student you will be an expert on G09! Thank you for your comments here and on FB, perhaps we can meet one of these days, I will let you know next time I’m in Texas. In the mean time, take care and once again thanks for writing!

  3. Professor, I think you should update your research group photo haha (just some random thoughts…:D, just kidding! :))

    • You are right, Dali! I totally should. But the thing is that Maru never lets me to get her picture, she is always making up excuses, like her hair not being ok and such, and Howard, well, Howard doesn’t come all that often :-/ haha but you are right, we should update that part of the blog. Thanks :)

      Have a nice day!

  4. Hector Luciano Alvarez Soria

    Hi Professor. First I want to apologize cause i’ve could not take a look about all your publications in the blog. That’s why I ask you this: Can you give me more information over the researching in Photosyntesis you are carrying out now? Besides I want to know, how many posibilities are there for a posdoctoral scholarship in CCIQS. I’m chemist and a PhD student in physics (surface sciences); I’m working with VASP package making DFT calculations to describe chalcogens (S, Se) interactions with (111) silver’s face.

    • Hola Héctor!

      The photosynthesis project is still in the developing stage, which is a fancy way to say we haven’t started it yet :) Well, we have done some things but we are pretty much just setting the methodology now. This means there are open positions and opportunities for people interested in working with us!
      Scholarships for postdocs can be found through the National University (which we belong to). I could get you more info if you are interested. We are interested in having valuable people working with us!

      Have a nice day!

      • Hector Luciano Alvarez Soria

        Hi Doc!
        Have you received my email last week? just to check you are currently using that account.
        Best Wishes!

      • Hello Hector!
        I did get your email but Ive been terribly busy. I will send you some information about graduate studies here at CCIQS, ok?
        Sorry for the delay!

  5. Hi Dr. Thank you so much Your comments on solvation method were helped me more to run my Gaussian calculations. Best Wishes!

  6. Hi,

    I am currently an undergraduate chemistry student studying in Scotland. I’m presently in my penultimate year and have some experience with computational chemistry (obtained by working in an Inorganic Computational Research Group last summer).

    Would there be a possibility of an opportunity within your group this coming summer?



    • Hello Matthew,
      First of all thanks for being interested in our research group. About your question, yes you could come and work with us during the summer. We should organize our schedules since our university closes for a couple of weeks in July, but that can be arranged. The only problem is I don’t have a budget assigned for internships; I could arrange for some financing but I can’t promise anything at this point, therefore it would be much easier if you could find a source of financing from your own university. These are details we could take care of but the main answer is yes, we are interested in people working with us.
      I look forward to hearing from you in the near future. Once again, thanks for your interest in our research
      Best regards,

  7. Thanks for the fast reply.

    I will enquire within my department and get back to you asap!



  8. Hi,

    Did you receive the email I sent you?



  9. Hi Dr,
    thanks in advance for your kindly help. my Q is how to use EMSL to get best initial gauss of basis set, for a system that it contains B and N atoms(almost 40 atoms ).

  10. I’ve recently created a blog about Molecular Modelling. Researchers from computational chemistry background will find it pertinent. Do follow and leave your comments.

  11. Hai Sir,

    I am using gaussian 09 for my phd work in nano clay modification studies.i want to use pbc.i am a beginner.i tried with examples from gaussian help for 1-D,2-D and 3-D.for 1-D &2-D it is working.but for 3-D it shows error.i tried some other 3-D examples also,but it is not running.we have only windows system.please give me some suggestions.

    Thankyou Sir

    • Hello Thomas,

      I need a little more information about the errors you’ve encountered so I can help you properly. Don’t hesitate to post your question again, please just do it more explicitly.
      Have a nice day!

  12. Hi Sir,

    I try to calculate the interaction of Au(n=3,4) to methionine with MO6/SDD. I found that the interactions of Au-O and Au-OH can not optimized by l9999.exe. How can I sort out>


  13. Dear Sir,
    From Reference paper , I have read
    A split valence (SV) of 433321/43321/43, they named the
    SV4PPD basis set, where PP stands for two polarization functions
    with exponents of 0.105 and 0.334.

    How do give split valence (SV) of 433321/43321/43 for Iodine atom and the value of exponent in the input. And also how to decide the value of exponent for particular atom.
    thanks in advance.

    Bull. Korean Chem. Soc. 2010, Vol. 31, No. 8 Chang Kon Kim et al.
    DOI 10.5012/bkcs.2010.31.8.2228

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