We are pleased to send you the 40th issue of the NCCR MARVEL newsletter
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Newsletter - February 28, 2022

Dear MARVEL'ers,

Please find below our latest newsletter, with news and events linked to the MARVEL community. 

This month, read about on-surface synthesis and characterization of nitrogen-substituted undecacenes, a work which paves the way towards their precise fabrication. You will also learn how using angle-resolved photoemission spectroscopy has led to the first observation of dispersive excitons in a low-dimensional metallic system. 

Read about the growth of the Materials Cloud Archive, which has passed the 500th published record milestone.

Congratulations to the CarboQuant project, led by Empa Professor Roman Fasel, experimental group leader in MARVEL's  Design and Discovery Project 3, which has received CHF15 million in funding from the Werner Siemens Foundation for research on carbon nanomaterials.

Note too the extensive event program involving prominent experts in the fields covered by MARVEL. In the next few months, MARVEL will be hosting Distinguished Lectures by Profs. Garnet Chan and Alán Aspuru-Guzik, and a CECAM-MARVEL Mary Ann Mansigh conversation featuring Erich Wimmer.

Research highlights

Shobhana Narasimhan

New paper describes on-surface synthesis and characterization of nitrogen-substituted undecacenes

Heteroatom substitution—the replacement of carbon atoms with others such as sulfur and nitrogen—can be used to tailor the electronic, magnetic, and physico-chemical properties of acenes, a class of organic compounds and polycyclic aromatic hydrocarbons made up of linearly fused benzene rings. With potential applications in organic electronics, this fine-tuning could allow for precise engineering and property optimization. Synthesizing and characterizing larger acenes has, however, remained a challenge for solution chemistry because they feature low solubility and high reactivity. In the paper On-surface synthesis and characterization of nitrogen-substituted undecacenes, recently published in Nature Communications, NCCR MARVEL affiliated scientists and colleagues addressed this by demonstrating first on-surface synthesis of three undecacene analogs substituted with four nitrogen atoms on an Au(111) substrate and then characterizing the materials using various techniques. The work paves the way towards the precise fabrication of nitrogen-substituted acenes and their analogs, potential building-blocks of organic electronics and spintronics. 

ARPES gives first observation of dispersive excitons in a low-dimensional metallic system

Already used in some solar cells, excitons, with their charge neutrality and expected mobility, have also been proposed as potential transmitters of quantum information. In either use, it’s essential to understand how and why these quasiparticles move. Investigations into exciton mobility have been inaccessible to traditional optical experiments though because they only create and detect excitons with negligible momentum. Now, using angle-resolved photoemission spectroscopy (ARPES), scientists led by NCCR MARVEL’s Professor Ming Shi at the Paul Scherrer Institute have detected several types of mobile excitons in the quasi-one-dimensional metallic trichalcogenide, TaSe3. They’ve also shown that certain exciton properties can be tuned by surface doping. The paper was recently published in Nature Materials. 

Read MARVEL Highlights here.

500th record on the Materials Cloud Archive

Materials Cloud repository hits milestone 500 published record mark

Materials Cloud, an Open Science Platform designed to enable the seamless sharing of resources in computational materials science, has reached the milestone 500 published record mark just four years after introduction.

15 MCHF grant for carbon nanomaterials

Empa partners win landmark research grant for carbon nanomaterials

The CarboQuant project, led by Professor Roman Fasel, head of the [email protected] lab at Empa and experimental group leader in NCCR MARVEL's  Design and Discovery Project 3, has received CHF15 million in funding  from the Werner Siemens Foundation. The grant, spread over ten years, will allow scientists to continue developing unique carbon materials that feature novel electronic and magnetic properties. The work may eventually lay the foundation for the development of quantum computers with novel architectures.  NCCR MARVEL members Pascal Ruffieux, Group Leader Carbon Nanomaterials, and Gabriela Borin Barin, research scientist in the [email protected] lab, are also involved in the project, which is coordinated by Oliver Gröning, Deputy Head of [email protected] Laboratory & Group Leader Functional Surfaces. The following is an article on the subject written by Empa's Rainer Klose.  

INSPIRE Potentials Master's Fellowships

Several "INSPIRE Potentials – MARVEL Master's Fellowships" in computational materials science, electronic-structure simulations, machine learning and big-data are available to outstanding women researchers for 6-month stays in Swiss research groups belonging to the NCCR MARVEL.

In a field of science where women are still strongly underrepresented, the "INSPIRE Potentials – MARVEL Master's Fellowships" aim to support excellent female students in their Master's thesis projects, while giving them access to outstanding research facilities and environments. Already 37 fellows have been admitted.

The next deadline for submission is 15 April 2022

To extend publicity and to encourage more students to apply, we count on you to broadcast this information. All the information is available at http://nccr-marvel.ch/inspire.

OSSCAR presentation

Open Software Services for Classroom and Research (OSSCAR)

Mar 09, 2022, from 14:30 until 16:00, Online

OSSCAR — Open Software Services for Classroom and Research — is a new online educational resource for scientific disciplines. It is a project funded by the EPFL Open Science Fund and is developed in collaboration between CECAM and MARVEL. OSSCAR provides a platform to develop, deploy, access and share material for teaching and learning in the form of web applications. Content relates to specific topics and illustrates them via interactive Jupyter notebooks that include bespoke and interactive visualization tools. Contributions from the community are invited (and easy to implement for teachers)! If you wish to learn more about this project, join us on March 9 at 14:30 (CET) for an online OSSCAR presentation.

Upcoming MARVEL Distinguished Lectures

MARVEL Distinguished Lecture — Garnet Chan

Apr 05, 2022, from 17:00 until 18:15, Zoom

The 30th NCCR MARVEL Distinguished Lecture will be given by Prof. Garnet Chan, professor of chemistry at the California Institute of Technology. He will be discussing the possibility of exponential quantum advantage in quantum chemistry.

MARVEL Distinguished Lecture — Alán Aspuru-Guzik

May 31, 2022, from 16:00 until 17:15, Zoom

The 31st NCCR MARVEL Distinguished Lecture will be given by Prof. Alán Aspuru-Guzik, professor of chemistry and computer science at the University of Toronto, and entitled: "There is no time for science as usual: Materials Acceleration Platforms".

CECAM-MARVEL Mary Ann Mansigh conversation series

CECAM-MARVEL Mary Ann Mansigh series: Erich Wimmer

May 05, 2022, from 15:00 until 17:00, BCH2103, EPFL (registration required) + online

CECAM and MARVEL present the third installment of our Mary Ann Mansigh Conversation series and invite you to meet Erich Wimmer who will be addressing the fascination and industrial value of materials modeling.

MARVEL Junior Seminar

MARVEL Junior Seminar — March 2022

Mar 25, 2022, from 14:00 until 15:15, Zoom

The MARVEL Junior Seminars aim to intensify interactions between the MARVEL Junior scientists belonging to different research groups. The MARVEL Junior Seminar series is now held in videoconferencing mode. We are pleased to propose the 49th MARVEL Junior Seminar: Rose K. Cersonsky (COSMO, EPFL) and Julia Linke (PSI) will present their research. 

Psi-k 2022 is a go!

Psi-k conference

Aug 22, 2022, 14:00 until Aug 25, 2022, 18:00, SwissTech Convention Center, EPFL

Psi-k 2022 is the 6th general conference for the worldwide Psi-k community. Typically held every 5 years, this event is the largest worldwide in first-principles simulations. With more than 1000 participants attending the past 2010 and 2015 editions, it promises to be the most exciting, defining event in the field, offering an intense but enjoyable atmosphere, in addition to a chance to explore the beautiful region around Lausanne and Lake Geneva.  

Follow MARVEL events calendar

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Open positions

Two open positions: BIG-MAP and MARVEL postdocs/software engineers (EPFL)

Two open positions for postdocs/software engineers are available at EPFL (Lausanne, Switzerland). The positions are renewable yearly up to 4 years. Outstanding candidates are sought with a background in the physical sciences, with strong programming skills, and with experience in scientific software development and running materials simulations in high performance computing systems.

Postdoc position in theory and modelling of quantum spin phases in low-dimensional carbon nanomaterials (Empa)

Empa's [email protected] laboratory is offering a postdoc position in theory and modelling of quantum spin phases in low-dimensional carbon nanomaterials. In this project, which is strongly connected to the experimental activity of the laboratory, ab-initio simulation techniques based on density functional theory and quantum chemistry methods as well as methods based on spin model Hamiltonians will be employed to study the electronic and magnetic properties of nanographenes, graphene nanoribbons and nanographene-based spin chains and lattices, and to rationalize the results of scanning probe experiments related to them.

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