Welcome to the LCMD

I think I can safely say that nobody understands quantum mechanics. (Richard P. Feynmann, 1967).

LCMD is a computational/theoretical laboratory, focusing on electronic structure theory in the area of method development and conceptual work applied to the field of organic electronics and homogeneous catalysis. We have contributed to the establishment of quantum chemical approaches and are increasingly combined them with machine learning techniques.


September 2020 It is official after their PhD public defense: LCMD congratulates two new doctors, Dr. Alberto Fabrizio and Dr. Kun-Han Lin!
August 2020 NCCR catalysis is officially launched!
July 2020 Great PhD oral exam, bravo Kun.
June 2020 Our master students David Girardier and Miyeon Chang students survived to the covid semester and terminated their project at LCMD. A lot of time spent on zoom but great results! Congratulations for their big achievement.
May 2020 Most of us are back on campus (respecting the covid measures). 
March 2020 Congratulation to Alberto, who brilliantly passed his PhD oral exam on March 16. On the same day, LCMD is locked down because of Covid-19.
February 2020 Sinjini officially terminated her master thesis at LCMD and is now ready to successfully defend it at her home university.
Februrary 2020 LCMD welcomes Dr. Maria Fumanal, Dr. Marc Garner and Dune Andre. Maria is starting her MSCA actions project, D3AiSF. Marc was awarded an independent research fund from Denmark and Dune was awarded a MARVEL INSPIRE fellowship for a master project.
January 2020 Farewell to Dr. Benjamin Meyer who is starting a new position at Philip Morris and to Alan Scheidegger, who has finished his semester project. Good luck to both!
October 2019 Clemence Corminboeuf will receive the Jaubert Prize 2020 from the university of Geneva. 
October 2019 LCMD is very happy to welcome two new Ph.D. students: Ksenia Briling (graduated from Moscow State University), Simone Gallarati (master from University of St. Andrews, UK), as well as a EPFL master student, Alan Scheidegger.
September 2019 Congratulations to Alberto and Veronika for winning the best oral and poster presentation awards sponsored by Metrohm at the fall meeting of the Swiss Chemical Society.
July 2019 LCMD welcomes Niahm O’Neill, who comes directly from Ireland for an internship.
July 2019 Congratulations to Manuel Cordova for successfully defended his Master thesis and to Theo Jaffrelot, who also terminated his master project with us. Two great works combining machine learning and catalysis or quantum chemistry to be published soon.
June 2019 A warm welcome to our new Canadian PhD student Terence (Terry) Blaskovits.
May 2019 Prof. Clemence Corminboeuf wins the 2019 teaching excellence award of SCGC for her outstanding contribution to teaching in first year, in computational chemistry and outreach for children, especially young girls.
May 2019 LCMD welcomes Sinjini Bhattacharjee our MARVEL INSPIRE master fellow. Sinjini is coming from IISER, Pune in India.
May 2019 Welcome to our new postdoc Shubhajit Das. Shubhajit graduated in Bangladore and will be working on the molecular volcano project.
April 2019 LCMD welcomes Edurne Avellanal, a visiting PhD student from Spain.
April 2019 Congratulations to Boodsarin for her Chemistry Travel Awards!
April 2019 LCMD is excited for Anya (Ganna) starting her independent career at HITS in Germany.
February 2019 Big Congratulations to Dr. Maria Fumanal, who was awarded a Marie Sklosowska-Curie Fellowship for a research project at LCMD starting next year.
February 2019 Manuel Cordova is starting his master thesis at LCMD. Manuel will combine computational homogenous catalysis with machine learning models.
January 2019 LCMD welcomes Théo Inizan as a new master thesis student. Theo will “machine learn” potential energy surfaces.
December 2018 A second ERC grant (consolidator, PUSHQCHEM) for LCMD. Well-done!
December 2018 LCMD welcomes Maria Fumanal as a new postdoc.
November 2018 Read between the molecules in a JACS perspective article with Anya and Kun focusing on organic semiconductors.
November 2018 Congratulations to Boodsarin and Matt for their work published in Organometallics.
September 2018 Congratulations to Anya for winning the best oral presentation award sponsored by Metrohm at the fall meeting of the Swiss Chemical Society.
August 2018 LCMD is happy to welcome Daniel Hollas from the group of Prof. Petr Slavicek. Daniel will be involved on a joint project with Solvay.
July 2018 Benjamin and Boodsarin’s MARVEL paper on machine learning models for homogeneous catalysts is out in Chemical Science.
June 2018 Looking forward to a great chemical adventure with the Solvay group.
May 2018 ACS LiveSlides presentation for Anya”s JPCL article “Noncovalent Molecular Electronics” is now available online.
April 2018 LCMD welcomes Dr. Sergi Vela, Marie Sklosowska-Curie Fellow, who just joined the lab.
April 2018 “Noncovalent Molecular Electronics” Yet another nice story in our favorite journal! Anya’s  J. Phys. Chem. Lett. article on unifying the picture of charge transport properties is out and listed as one of top accessed paper of the month. Well done!
April 2018 Kun-Han and Alberto win two 2018 Chemistry Travel Awards for LCMD! Big congratulations to both of them!
March 2018 “ScienceGirls”: a project by Leona and Maria. Clemence and her colleague Raffaella contributed to this wonderful project initiated by two 14 year old girls!
February 2018 Our ChemCatChem article “On the Generality of Molecular Volcano Plots” is listed as a very important paper.
February 2018 Alberto’s J. Phys. Chem. Lett. article on the importance of van der Waals interactions in excited state processes is in the list of the most read article of the month. Bravo Alberto!
February 2018 Big congratulations to Sergi Vela, who was awarded a Marie Sklosowska-Curie Fellowship for a research project at LCMD!
February 2018 LCMD is happy to welcome Prof. Konrad Patkowski (UofAuburn), for his sabbatical say. We are looking forward to our collaboration on SAPT and non-covalent interactions.
January 2018 Kun-Han published his second LCMD paper providing novel insights for the design of hole transport materials. Well-done!
January 2018 Laurent has successfully defended his PhD! Bravo for the hard work!
January 2018 Congratulations to Alberto for his J. Phys. Chem. Lett. article stressing the importance of van der Waals interaction in excited state processes!
January 2018 Clemence Corminboeuf receives the 2018-Early-Career Award in Theoretical Chemistry from the ACS Physical Chemistry Division.
December 2017 LCMD congratulates Antonio Prlj, who is officially a Ph.D.!
November 2017 Welcome to our new PhD student Veronika Juraskova! Veronika received her master in Prague, where she worked under the supervision of Prof. Petr Slavicek.
October 2017 Congratulations to our former LCMD members, Dr. Basile Curchod (Bristol) and Dr. Piotr de Silva (MIT), who got a Faculty position and will start their independent career at Durham and DTU respectively!
September 2017 LCMD welcomes a new Ph.D student from Spain, Ramon Fabregat. Ramon obtained his master degree from ENS Lyon.
September 2017 Kun-Han’s first paper on the rational design of hole transport organic materials is online.
August 2017 Congratulation to Pauline, who successfully defended her master work “compressed virtual orbital basis for dispersion interactions” carried out at UC Berkeley in the laboratory of Martin Head-Gordon.
August 2017 Anya and Pauline’s paper on how to tune thiophene-based single molecule junctions is out.
July 2017 Our “molecular volcanoes” go 3D in ACS catalysis: a creative way to screen and rationalize the performance of homogeneous catalysts.
March 2017 Our perspective JCP article: “Found in translation: Quantum chemical tools for grasping non-covalent interactions” is out. This is a great way to become familiar with the different methods available.
March 2017 Congratulations to Jian-Hao and Anya for getting the front cover of the Chem. Comm. issue #16!
March 2017 LCMD welcome a new PhD student, Boodsarin Sawatlon!
February 2017 Welcome to Thierry Tran, who is starting a semester project at LCMD.
January 2017 LCMD welcomes Giulia Mangione as a new member!
December 2016 Our ACS LiveSlidesTM presentation for Ganna’s JPCL article “Implications of Charge Penetration for Heteroatom-containing Organic Semiconductors” is now available online.
November 2016 Welcome to our new post-doc Dr. Benjamin Meyer! Benjamin did his PhD under the guidance of Alessandro Genoni (Universite de Lorraine).
October 2016 The LCMD work is advertised: DORI has been highlighted  in C&E News in the October 17, 2016 issue and our paper on tetraphenylethylene has become a subsection of a book chapter.
August 2016 Welcome to Kun-Han Lin our new PhD student. Kun-Han obtained his master degree from National Tawain University.
June 2016 Riccardo is now officially Dr. Petraglia. Congratulations to him.
May 2016 Congratulations to Riccardo who defended his oral exam. One step closer to becoming a Ph.D.
February 2016 LCMD welcomes Pauline Ollitrault, who is doing her semester project with us.
February 2016 Congratulations to Alberto Fabrizio for defending brillantly his master thesis! LCMD now welcomes him for a PhD thesis!
January 2016 Big congrats to Anya (Ganna) who received a highly selective Marie Sklosowska-Curie Fellowship to perform her research at LCMD.
October 2015 Piotr’s communication on a new class of meta-GGA functionals is amongst the most read JCP articles of the year 2015.
October 2015 Our Chemical Science article on the volcano plots is a hot article.


Latest Publications

Molecular Design and Operational Stability: Toward Stable 3D/2D Perovskite Interlayers

S. Paek; C. Roldan-Carmona; K. T. Cho; M. Franckevicius; H. Kim et al. 

Advanced Science. 2020-08-16.  p. 2001014. DOI : 10.1002/advs.202001014.

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

K. Rossi; V. Juraskova; R. Wischert; L. Garel; C. Corminboeuf et al. 

Journal Of Chemical Theory And Computation. 2020-08-11. Vol. 16, num. 8, p. 5139-5149. DOI : 10.1021/acs.jctc.0c00362.

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

J. T. Blaskovits; M. Fumanal; S. Vela; C. Corminboeuf 

Chemistry Of Materials. 2020-08-11. Vol. 32, num. 15, p. 6515-6524. DOI : 10.1021/acs.chemmater.0c01784.

Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage

M. Cordova; M. D. Wodrich; B. Meyer; B. Sawatlon; C. Corminboeuf 

Acs Catalysis. 2020-07-02. Vol. 10, num. 13, p. 7021-7031. DOI : 10.1021/acscatal.0c00774.

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

R. Fabregat; A. Fabrizio; B. Meyer; D. Hollas; C. Corminboeuf 

Journal Of Chemical Theory And Computation. 2020-05-12. Vol. 16, num. 5, p. 3084-3094. DOI : 10.1021/acs.jctc.0c00100.

Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

A. Fabrizio; B. Meyer; C. Corminboeuf 

Journal Of Chemical Physics. 2020-04-21. Vol. 152, num. 15. DOI : 10.1063/5.0005039.

Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state

S. Vela; M. Fumanal; J. Cirera; J. Ribas-Arino 

Physical Chemistry Chemical Physics. 2020-03-07. Vol. 22, num. 9, p. 4938-4945. DOI : 10.1039/d0cp00162g.

Doped but Stable: Spirobisacridine Hole Transporting Materials for Hysteresis-Free and Stable Perovskite Solar Cells

N. Drigo; C. Roldan-Carmona; M. Franckevicius; K-H. Lin; R. Gegevicius et al. 

Journal Of The American Chemical Society. 2020-01-29. Vol. 142, num. 4A, p. 1792-1800. DOI : 10.1021/jacs.9b07166.