Vicente Martí Centelles is a postodoctoral researcher in the Lusby group
at the University of Edinburgh.
Currently he is a Postdoctoral Research Assistant at the Univ. of Edinburgh working in the design and synthesis of molecular machines
and self-assembled host systems for molecular recognition and catalysis in the Lusby group. Dr. Martí discovered in his research the
catalytic properties of the Pd2L4 capsules, and he developed experimental protocols and kinetic models to obtain quantitative thermodynamic
data by means of data science programing.
This research resulted in a key publication
J. Am. Chem. Soc.2018, 140, 2862-2868.
IF=13.86, being Dr. Martí the main contributor) reporting an artificial "Diels-Alderase" capsule
overcoming the product inhibition paradigm and combining efficient turnover alongside enzyme-like hallmarks.
Vicente is involved in the organization of the
3rd edition of the EaStCHEM Conference for Early-Career Researchers ECECR 2018
that will be held at the James Clerk Maxwell Building (JCMB)(King's Building Campus, University of Edinburgh) on Wednesday, 8th August 2018.
Vicente Martí Centelles research in supramolecular chemistry exceptional combination of skills: organic chemistry,
supramolecular chemistry, and physical organic chemistry.
Dissemination of research results and outreach activities
Vicente Martí Centelles has participated in different press releases and journal/radio/video interviews
for disseminating his research work targeting a broad audience.
International Chemistry Olympiad
Vicente Martí Centelles has participated in the Chemistry Olympiad over the last years.
Dr. Martí's interest in Chemistry began early and in 2002 he obtained a gold medal in the Spanish National Olympiad and a
silver medal in both the International Chemistry Olympiad (the highest distinction obtained by Spain in this prestigious competition)
and Ibero-American Chemistry Olympiad.
The participation in the Chemistry Olympiad includes:
Member of the Scientific Committee Univ. Jaume I Chemistry Olympiad (2009-13, and 2015).
Member of the scientific committee of the Spanish National Chemistry Olympiad. 2013 (Alicante), 2012 (Madrid), 2011 (Valencia),
2010 (Seville), 2009 (Avila).
Head Mentor (head of the Spanish delegation, 2015 Azerbaijan), Mentor (2011 Turkey, 2012 USA, and 2013 Russia) and scientific observer
(2009 UK, 2010 Japan), collaborator in training (2008) of the Spanish delegation at the International Chemistry Olympiad (IChO).
ChemMend: Learning the periodic table with a card game
To know the Periodic Table is essential in the field of chemistry, but its memorisation is often tedious and complex for students.
Vicente Martí Centelles and Jenifer Rubio Magnieto, alumni of Chemistry at the Universitat Jaume I, have developed a game for
secondary school students and first years of university, and anyone interested in chemistry, to learn the group and period each
chemical element belongs to in the Periodic Table in an easy, simple and funny way. Two years of work and experimentation in the
classroom have resulted into ChemMend, a game that has been reported on the International Journal of Chemical Education.
ChemMend is the first existing game that allows exploring and gaining knowledge about the groups and periods of elements since;
so far, existing games on the Periodic Table are focused on linking the different elements with their symbol. The gameplay is
similar to the popular UNO, but this time is to follow the reference card with cards that correspond to the same group of
elements or the same period, or to use one of the cards that act as a wildcard and which introduce different instructions as jumping a
turn, draw cards from the deck, change direction, make a drawing, etc.
Card game to learn the Periodic Table Full Press release
I've developed useful software during PhD and postdocs. Some of this sofware will be available to download in due course or on request
If you are interested in using any of these contact me by e-mail and I can provide it
or we can collaborate to implement it you your particular needs or to solve any particular challenge that you have in your research.
For example, I have developed a wide variety of Advanced Kinetic Modelling code with R that allows simulating very complex reactions
and perform multivariate fitting.
These sofware has been developed in the Python programming language
(using the libraries: SciPy, Matplotlib and PIL Python Image
Library) and R.
Some of these programs had an user graphical interface (GUI) develped by using the GTK interface wit the aid of glade.
SEM batch image processing
Batch image processing to put all the
images labeled into the same image and with the correct label
IR-ATR deconvolution and fitting
Advanced Kinetic Fitting with R
UV and CD script to batch process files
Advanced batch processing of xyz files to create Gaussian input files
Script to automatically represent a PES from a Gaussian calculation
All of these sofware is available to download free of charge with
the GNU license. Any Suggestion to improve the software by adding new
features or fixing bugs will be welcome.
High Quality Renders for Chemical Structures
We can create high quality renders for our chemical models
To do this render first we need a pdb file of our molecule. I usually
use gaussian to perform my calculantions and I use molden to
the output files. Then I export the molecule
in Tinker xyz
format. Then I convert the tinker xyz file to pdb wiht
( the xyz2pdb-src-linux_bin-windows_bin.zip
contains the source
code (written in C)
and binaries compided for linux and windows). To use xyz2pdb open a
terminal in linux or the cmd in Windows and execute xyz2pdb -help to
obtain a list of help:
$ ./xyz2pdb -help
Usage: ./xyz2pdb [<flags> with arguments, as follows]
-o <PDB file name> default is <stdout> -xyzfile <XYZ file name> default is <stdin> -debug <level> 0 to 9  -backbone output backbone only -noh don't output hydrogen atoms -noh2o don't output water molecules -nourea don't output urea molecules -usebond derive bond info from input file only -help print this information
Therefore to convert our xyz file we must use:
$ ./xyz2pdb -xyzfile myfile.xyz -o myfile.pdb
Then we will import this pdb file into Blender with pdb2blender.py,
this python script is already in a blender file, pdb2blend12.blend.
To use the script open the file pdb2blend12.blend
in blender, then in the left window right click and execute script,
setup the parameters to import and click on Import button to select the
Now we can play with blender and modify the properties of the materials, add some reflections...
(you can try with this files: ts-tinker.xyz,
Useful software for Computational Chemistry
I've made a list with some useful programs to me: (under
is a chemistry
quiz game with six different categories designed for one to six
players. To become an Alchemist you have to answer correctly one
question of each category. The level of the questions is random, so
both easy and difficult questions may appear.
install the program in
Windows XP/Vista, download the Windows installer and
the instructions. An icon will be created on the desktop. To run
Altrivia, double click on this icon and select the language (es:
Spanish, en: English) and 1 to full screen or 0 to normal window). By
clicking F1 in the game the help window will appear.
install the program in
Linux dowload the Linux installer. Decompress this
run with root permissions: ./install.sh. To start Alchimia run in the
terminal freevial --lang es –fullscreen. Then, choose the language
(es: Spanish, en: English) in the –lang option. Click F1 to start
the help window. You will need to install python-lxml , python-pygame
and python-numpy. E.g. in Ubuntu, run in the terminal:
Some participation in conferences
Jornadas de coordinación docente secundaria-universidad en
los ámbitos de la física y la química
física y la química han repercutido enormemente en importantes avances
científicos y tecnológicos. Logros como la obtención de nuevos
materiales, el diseño de fármacos o la síntesis de catalizadores, han
hecho posible la mejora del estado de bienestar de la sociedad, la
inversión estratégica en el desarrollo y la competitividad
investigadora entre países. La educación, tanto secundaria como
universitaria, juega un papel
crucial en la consecución de estos avances,
dado que los estudiantes adquieren los conocimientos y aspiraciones
científicas necesarias para definirse como futuros investigadores y
En este sentido, la mejora del aprendizaje y del
dominio de competencias en física y química constituye un importante
reto en los sistemas educativos europeos, pues repercute en la actual
sociedad que basa su economía en el conocimiento.
del desafío que encierra el incremento de la calidad del aprendizaje en
estas disciplinas, hemos planteado un encuentro entre el profesorado de
secundaria y el universitario en estas jornadas con el fin de analizar
la situación actual en la provincia de Castellón bajo la perspectiva de
los actuales retos de conocimiento y profesionales.
interesados en presentar comunicaciones deberán remitir antes del 4 de
marzo de 2009 un resumen de su propuesta con una extensión máxima de
dos páginas según el modelo indicado en la página web ( http://jornadasfq.uji.es
) a la siguiente dirección
Congreso de Jóvenes Investigadores Sigma-Aldrich 2008 Santiago de Compostela
3D Modelling: Making cars and tracks for TORCS
TORCS Car Setup Editor v0.11
Torcs Car Setup Editor is an Open Source program with the GNU
GENERAL PUBLIC LICENSE designed to edit the physics of cars for TORCS
(The Open Racing Car Simulator).
This new version is already compiled for linux and windows.
contains a linux installer (sudo ./install.sh and run the
torcs-car-setup-editor from the terminal with tcse). More information
is in the documentation of the program that you will found wen you
downloads for Torcs Car Setup Editor
Torcs Car Setup Editor
v0.11 source code compiled in linux and windows. It also contains a
Torcs Car Setup Editor
v0.11 Windows Installer
Now to install the program is easier:
linux: in a console window
the program is installed in: /usr/local/share/games/torcs/tcse
to run torcs-car-setup-editor: in the terminal just type: tcse
windows: run the installer and then select the folder
torcs installed (by default C:\Program Files\torcs) and tcse will be
and a desktop shortcut will be created.
Torcs Car Setup Editor is an Open Source program with the GNU GENERAL
PUBLIC LICENSE designed to edit the physics of cars for TORCS (The Open
Racing Car Simulator)
Cars for TORCS
In this section you can download several cars for TORCS and Speed Dreams made with blender and under de GPL license.
To install in linux and windows you will only need to unzip and copy
the files to your torcs installation directory (detailed instructions
in the zip file)
(The Open Racing Car Simulator) is the best game to edit and
modify that exists.
can modify every thing: cars, tracks, phisics of the cars (engine,
suspensions, gears,...) in few minutes. TORCS have a version for