News

April 27, 2023 Designing (super)conducting nanothreads Nanothreads are novel one-dimensional carbon-based nanomaterials. One defining feature of nanothreads is the unique combination of extreme thinness (only a few Å in diameter) and rigidity (multiple covalent bonds connecting each unit). Functional groups can be introduced to nanothreads via proper choice of precursors or post-polymerization functionalization. The rigidity of nanothread backbone could allow desired alignment of functional groups in terms of order and spacing, which may open opportunities to many interesting applications. Certain nanothreads made from (substituted) furan or thiophene have the O or S atoms aligned on the same side of the thread, with spacing of about 2.6 Å. The overlap of the 2pz atomic orbitals of O or S at such short non-bonded distances leads to a fully-filled band with large band width. Hole-doping is expected to render this nanothread conducting. ... Read more …

March 24, 2023 Prof. Roberto Cammi (https://scholar.google.it/citations?user=miYfjYsAAAAJ&hl=it) from University of Parma, Italy visited our group at DIPC March 20-24. He is an expert on the PCM method and the orginator of the XP-PCM method. We are excited to have him here and happy about our continuous collaboration on exploring high-pressure reactions with the XP-PCM method.

March 8, 2023 High-pressure computational organic chemistry Pressure is as fundamental as temperature to chemical reactivity. Understanding and controlling organic reactivity under pressure is essential in many areas of high-pressure research and industry, such as the Haber-Bosch process for nitrogen fixation (0.1 kbar; 1 kbar ≈ 1000 atm), prebiotic chemistry under pressure (<1 kbar), diamond synthesis (60 kbar), nanothread synthesis (200 kbar), and organic superconductor formation (>1000 kbar). A challenge in the computational study of high-pressure reactions is to properly incorporate the effect of pressure in electronic structure calculations. The recently developed eXtreme Pressure-Polarizable Continuum Model (XP-PCM) introduces pressure in the calculation of solvated molecular systems by constraining the accessible space of the molecule’s electrons with a density-dependent repulsive potential around the molecule. The effect of pressure is modeled as a simultaneous increase in the Pauli repulsion between the molecule and the medium and a decrease in the volume of the cavity that accommodates the molecule. ... Read more …

November 17, 2022 Bo Chen gave an invited talk (online) titled “Pericyclic Reactions Under Pressure Studied by the Extreme Pressure-polarizable Continuum Model” at CMCC Mechanochemistry Discussions. https://youtu.be/SpgBEYYyvCU

August 30, 2022 Bo Chen gave an oral communication titled “High-pressure reaction profiles and activation volumes of 1,3-cyclohexadiene dimerizations computed by the extreme pressure-polarizable continuum model (XP-PCM)” at the 8th EuChemS Chemistry Congress (ECC8) held in Lisbon, Portugal, August 28 to September 1, 2022.

June 24, 2022 The project Computational High-Pressure Organic Chemistry (PID2021-123573NA-I00), applied to the Spanish Ministry call PID 2021, has been accepted for funding. Congratulations!

June 14, 2022 Ania Rodrigues, currently a Master student at Autonomous University of Madrid, joins the group for two-month summer research. Welcome!

September 16, 2021 Mohammed Loukili, with a Master’s Degree in Molecular Organic Chemistry from Sidi Mohamed Ben Abdellah University, Morocco, joins the group as a PhD student. Welcome the first PhD candidate in the group!

May 22, 2021 Jorge Cardenas, currently a Master student at University of Bacelona, Spain will be carrying out summer research in the group. Welcome!

January 23, 2021 (updated March 16, 2021) Exploring organic chemistry under pressure with computations The research group of Bo Chen (https://bochengroup.xyz) at the Donostia International Physics Center in San Sebastian, Spain, is looking for one motivated Ph.D. student to join the group in fall 2021. The goal of the project is to develop the field of computational high-pressure organic chemistry. The candidate is expected to work on improving/developing two original computational methods-—the eXtreme Pressure Polarizable Continuum Model (XP-PCM) and the Helium Compression Chamber (HCC) model-–to allow for first-principles calculations to be performed on organic systems under high pressure. In addition, the candidate is expected to apply the above two computational methods to the investigations of the validity of Woodward-Hoffmann rules under high pressure and the effect of pressure on stereoselectivity in organocatalysis. ... Read more …