Another year is almost done and as I write my annual report I realize this year has had several milestones for me as a researcher, most of which got recorded in this blog.
I published three papers in peer reviewed journals, one of which actually made the cover of J. Inclusion Phenomena, the other two were published in J. Phys. Chem. C and Eur. J. Inorg. Chem.; two more papers are currently under the reviewing process, one of which is further down the line in a journal whose title I dare not speak for fear of jinxing it! A small article on computational chemistry basics, entitled “Chemistry without Flasks” for a magazine edited by the National Council for Research and Technology (CONACyT) was also published early this year; during the summer we had the visit of quite a few internship students who got gather some data despite my absence; my more regular students, Maru and Howard presented one poster each at the National Congress of Chemistry organized by the Mexican Chemical Society, and Howard also presented another poster at the Mexican Reunion of Theoretical Physical Chemistry; Maru wrote and defended her thesis in May, which makes her the first student ever to graduate from my research group; I participated once again as a juror of the Mexican Science and Engineering Fair; and last but not least I got a promotion at the National System of Researchers (SNI).
New immediate challenges lie ahead and I shall face them rationally and passionately.
These are small accomplishments for larger research groups, I know, but I’m truly happy to see how our combined efforts, along with the support of the National Autonomous University of Mexico and the Institute of Chemistry, are slowly paying off! One can only hope the growth curve is not linear but exponential.
Thanks to every reader who has interacted with me through this blog; thanks for your comments, ratings, sharing and ‘likes’. May you all have a happy holiday season, winter break or New Year party, whatever it is you get to do these days!
Joaquín
Hey Doc!, as always, is a pleasure to read you. I’m glad about everything that happened this year within your group and your life. I’m sure it’ll all go exponentially (as you wrote hehe) on this new year and the other years ahead. Happy festivities!!
Thanks a lot, Dalia! Felices fiestas para ti también! Te mando un abrazo muy fuerte!!!
Im sure 2014 will be as good as 2013 or even better. Hard work pays off!. Welcome 2014!!
Hi there. Nice to hear that it was a productive year for you.
All the best for the new year in advance..
Best of luck for the year 2014 and Merry Christmas
Thank you very much for your kind wishes! May next year be an even more successful one for you and your family!
Best wishes
Joaquin
Sir, I am doing scan for a large system containing 60 atoms. I got a incomplete scan.May you help.
I am attaching the file for your perusal #hf/3-21g scrf scan ——————- 1/38=1,60=1/1,8; 2/12=2,17=6,18=5,29=3,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 1/60=1/8(1); 99/9=1/99; 2/29=3/2; 3/5=5,11=9,16=1,25=1,30=1,70=2205/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 1/60=1/8(-4); 99/9=1/99; ——————– new scan second step ——————– Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: 6 -5.72449 3.01076 -0.32587 6 -3.61958 2.33245 -0.28628 1 -6.56666 3.6295 -0.52435 6 -4.00504 0.13148 0.95443 1 -3.02071 0.23222 1.39252 1 -4.69474 -0.13492 1.74561 6 -3.93056 -1.05988 -0.0469 1 -3.41 -0.76581 -0.9402 6 -5.33029 -1.47403 -0.41823 8 -5.77727 -0.80719 -1.49144 1 -6.70484 -0.99818 -1.70388 8 -5.98901 -2.28345 0.18802 6 -4.41455 1.42113 0.3265 7 -4.45981 3.34485 -0.7043 7 -5.73758 1.8629 0.2964 7 -3.29872 -2.20964 0.5811 1 -3.90575 -2.81637 1.09739 6 -1.97382 -2.48093 0.62218 8 -1.53546 -3.42503 1.27194 c20 -1.0647 -1.58632 -0.19209 1 -1.35064 -0.54765 -0.11803 1 -1.15563 -1.86948 -1.23715 c23 0.39714 -1.72681 0.24251 1 0.71516 -2.7494 0.1062 1 0.48945 -1.48433 1.29328 n26 1.20738 -0.81952 -0.59397 1 3.64761 3.14462 -1.37787 1 0.2256 2.03929 -0.04677 c29 n26 1.25 c23 116. c20 165.521 0 6 3.4254 -1.7726 -0.29002 1 2.979 -2.69146 0.03984 6 4.64344 -1.80787 -0.79125 1 5.14659 -2.75512 -0.87456 6 5.49703 -0.65411 -1.24543 1 4.95815 0.2822 -1.24009 6 6.72311 -0.5356 -0.32991 1 7.3732 0.26677 -0.66644 1 6.39833 -0.33118 0.67838 1 7.2836 -1.46284 -0.35352 8 5.9124 -0.99412 -2.5979 1 6.55481 -0.3433 -2.9145 8 -0.46104 1.74053 -0.69105 1 -2.565 2.32579 -0.44618 1 -0.29284 2.1622 -1.54526 1 -4.18785 4.17218 -1.18916 8 4.841 0.2897 2.31179 1 5.00129 0.22831 3.26114 1 3.42964 -0.06302 1.67349 o49 c29 b2 n26 112.015 c23 -49.035 0 1 2.9334 0.26071 -0.74069 1 0.70603 0.02637 -0.77591 8 3.72307 2.56709 -0.60861 1 2.88021 2.55526 -0.09148 1 4.96373 2.57004 0.4223 1 1.88833 1.30357 1.20267 1 6.52507 2.4885 0.80703 8 5.62638 2.44997 1.15563 8 1.58783 2.23598 0.93533 1 5.1968 1.14897 1.9388 1 1.50726 2.8169 1.7036 Variables: Constants: b2 1.3 Scan 9 0.05 b1 1. Scan 7 0.05
I am attaching the scan in a attacment. yours Sincerely, PSSengupta
Dr. *Dr. Joaquin Barroso,*
I am waiting for response to have a solution of problem of scan
PSSengupta
wow…love your site! Glad you had such a productive year 🙂
Thanks, Ayesha!
May 2014 be an awesome year for you! 😀
Sir, I am unable to optimize one single crystal in (solid state) by Gaussian 09w, but what will be the route section?
Waiting for reply,
PSSengupta
Optimizing a full crystal with Gaussian is a very demanding task. You should probably consider using other software such as CRYSTAL
Have a nice day!