20thSeptember 2021: Nature Comm!
The link between ELF network and supraconductivity in Nature Comm!
F. Belli, T. Novoa, J. Contreras-Garcia, I. Errea, “Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors”, Nature Communications 12, 5381 (2021) Link
13thMay 2019: On Twitter
Our work localizing errors in DFT in 3D on Twitter!
Link
9th May 2019: Methodological alchemy: from DFT to CCSD(T)
Our latest work to retrieve energy in non-covalent dimers from NCI:
Link
7th January 2019: Workshop on ChemTools
Workhop on Chemtools in Paris given by the Ayers' group:
ChemTools
5th November 2018: The propellane article is HOT!
Our latest work on propellane posted on ChemRXiv on 17/10 has alread more than 300 views !
Link to ChemRXiv
7th September 2018: Nominated secretary of the EHPRG !
The full list of members can be found here
28th June 2018: Estating error bars from the delocalization erro
The first article on computational errors is out there! Using the propagation of delocalization error into properties, we have estimated error bars and functional dependency in solid state properties!
Link
6th Mars 2018: The European Committee on Chemical Bond is born!
Members, rules, everything availabe at the new ECCB page
18th Januray 2018: Gender Balance Policy for next European Crystallography Meeting
We have developed a Gender Balance Policy for next European Crystallography Meeting.
Check it out here
18th December 2017: PI of ECOS Project of collaboration with Chili
"Developping hybrid strategies. Explore the potential energy surface of cluster and molecules" in collaboration with William TIZNADO (Facultad de Ciencias Exactas-Universidad Andres Bello)
Results"
16th December 2018: Rules for Gender Balance at ECM31
We have published the rules for gender balance at ECM31!
Rules"
1st June 2017: We are on the news!
Our results on the reactivity of Hellium appear in La Vanguardia
The study, published in Phys Rev B contradicts general behavior of noble gases.
Las castas tambien se acaban en la tabla periodica...
25th May 2017: PhD offer
Looking for PhD candidates for a project coupling bond energy models, topology and conceptual DFT!
14th February 2017: Member of the Editorial Board of CTC
I have been nominated member of the Editorial Board of Computational and Theoretical Chemistry. Yuhuuuu!
4thDecember 2016: Our work in photoswitches accepted in J. Am. Chem. Soc!!!
This work has been carried out by Joaquin Calvo during his stay in our laboratory, along with scientists (Claire Weston and Matthew Fucther for the experiments and Henry Rzepa for the theory) from Imperial College.
Link to the article
13thSeptember 2016: Roberto A. Boto is now a Doctor. Congratulations!!!
He did a great job in analyzing the physical meaning of NCI (see R. A. Boto, J. Contreras-Garcia, J. Tierny, J.-P. Piquemal, ¿Interpretation of the reduced density gradient¿, Mol. Phys. pp 1-9 ).
His thesis will soon be available for download.
26thFebruary 2016: "An introduction to High Pressure" book published !
"An incredibly rich guide for postgraduate students and scientists of any age and experience approaching the high-pressure world. The book is a perfect mix of theory and experimental practice, providing a well-referenced and up-to-date overview of most of the different facets characterizing high-pressure science."
-Roberto Bini, Professor of Chemical-Physics, University of Florence
3rdFebruary 2016: Practicum available
Un stage est propose en binome avec M. Calatayud pour l'analyse de la estructure electronique a l'issue des methodes quantiques.
21stOctober 2015: HDR is done!!
You can find a link to the text here.
Rapporteurs: Odile Eisenstein, Christophe Morell and Manuel Yanez.
Jury: Odile Eisenstein, Angel Martin Pendas, Christophe Morell, Frank de Proft, Henry S. Rzepa, Bernard Silvi and Manuel Yañez.
25th November 2015: New Erasmus agreement with University of Oviedo
A new Erasmus agreement has been signed with Universidad de Oviedo (Spain) for up to 3 students per year (1 or 2 semesters) from 1st to 3rd cycle.
The agreement being coordinated by the theoretical chemistry laboratories, this is a very appealing option for students in physical chemistry.
For more information, contact me!
19th November 2015: Women in and under high pressure get solid!
A new initiative for putting together all names of women working on the high pressure field.
Find more information at whp webpage
Or follow us!
20th October 2015: Mini-workshop on "Chemical Concepts"
You can find all the information on here
Confirmed speakers:
- Odile Eisenstein
- Benoit Braida
- Henry Chermette
- Philippe Hiberty
- Christophe Morell
- Aurelien de la Lande
- Angel Martin Pendas
- Frank de Proft
- Dennis Salahub
- Bernard Silvi
- Vincent Tognetti
20th September 2015: Elected member of the European High Pressure Society !
From the September EHPRG meeting, I am now member of the EHPRG!
List of members here.
1st February 2015: Special issue on Topology at Computational and Theoretical Chemistry
Title: Understanding structure and reactivity from topology and beyond
15th Januray 2015: New realease of NCIPLOT coming soon
Expected release in 2015.
Some of the new features available:
- Input: several wfn accepted, wfx read
- Integration of properties within NCI regions (spline or fix RDG value)
- Parallelization OpenMP
2nd April 2014: Chem Eur J Cover+Profile
Invited for the cover of the April Chem Eur J issue is the ALGC Quantum Chemistry group of the Free University of Brussels (VUB) in collaboration with the LCT group in Paris.
Noncovalent interactions involving aromatic rings, such as &pi-stacking and CH/&pi interactions, are central to many areas of modern chemistry. The nature and origin of &pi-&pi, &sigma-&sigma and &pi-&sigma dispersion interactions by using dispersion-corrected density functional theory, energy decomposition analysis and the noncovalent interaction method are reviewed in the paper. The analysis confirms that &pi-&pi and &sigma-&sigma stacking interactions are equally important in energy for the benzene and cyclohexane dimers, but different in origin. These new types of dispersion interactions between saturated groups can be exploited in the rational design of novel carbon materials.
Go to the article
4th November 2013: The JCTC most read article
A recent paper in JCTC has joint the list of most read. It tries to sort out a long controversy on the definition of hydrogen bond according to QTAIM and its application to a hot example: the alkanediols series.
Go to the article
30th September 2013: the controversy is set
The recently published paper in JCTC in "Computational Chemistry Highlights".
Go to the blog
4th September 2013: EHPRG Award
The European High Pressure Research Group (EHPRG) decided during its General Assembly held in Paderborn, Germany, July 1989, to attribute awards called EHPRG Awards. The aim is to promote high-pressure research of high quality and to encourage young researchers in the area.
List of awardees
Award and plenary lecture at the London 2013 meeting
25-28th June 2013: NCI Workshop (Paris)
Please find all information at Link
Note that a training will take place on the 25th June: Link
2nd April 2013: Charting molecular space in J. Am. Chem. Soc.
A new approach for explorations in uncharted chemical space just published in J. Am. Chem. Soc. The algorithm takes "stochastic voyages into uncharted chemical space" in order to construct representative libraries that span new galaxies of drug-like compounds. It shows that the regions sampled are absent in earlier real and virtual molecular libraries.
Go to the paper
This paper has been commented at the blog "In the Pipeline".
Go to the blog
27th November 2012: Training on NCI organized at VUB (Brussels)
For future events (trainings and/or workshops), check calls here
5th June 2012: First training on NCI organized at LCT
You can see the exercises and download necessary files for the training at:
For future events (trainings and/or workshops), check calls here
May 2012: Script for analyzing specific ranges of interactions with NCI from a given cube file has been uploaded
You can download it here:
April 2012: NCI now at the edge of Computational Chemistry
NCI now is part of the project Expanding Mathematics and Computational Chemistry.
The Expanding Mathematics and Computational Chemistry (EMC2) project is a unique opportunity to achieve scientific breakthroughs in molecular simulations by establishing a multidisciplinary community at the interfaces of four disciplines. This project has no worldwide equivalent and brings together nearly 50 mathematicians, chemists, physicists and scientific computing experts in order to achieve scientific breakthroughs in molecular simulations.
Please check out:
March 2012: NCIPlot - Top 10 most read articles in JCTC!
Just have a look at it!
