Category: News

Young researcher in the field of electronic structure simulation

The past two weeks, I strengthened my collaborative work in the field of electronic structure simulations. Due to a research fellowship of the Thomas Young Center, I was able to finish two projects with colleagues in London, which have been

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Surprisingly affordable QMC

Our recent work on “surprisingly affordable” quantum Monte-Carlo for molecular crystals has been published: Proc. Natl. Acad. Sci. U.S.A, 2018, 115, 1724. PNAS Significance statement: “Computational approaches based on the fundamental laws of quantum mechanics are now integral to almost

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Psi-k Volker Heine Young Investigator Award 2018

The Psi-k Board of Trustees has selected me as a finalist for their well-respected Volker Heiner Young Investigator Award. The award recognizes an individual for outstanding computational work in any type of condensed matter, materials or nanoscience research involving electronic

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Quantum chemistry meets semi-classical potentials

Our new composite electronic structure methods is published and has been selected as JCP editor’s pick: J. Chem. Phys. 2018, 148, 064104. B97-3c combines a well-established density functional evaluated in compact orbital expansions with correction potentials yielding excellent molecular and

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TYC Junior Research Fellow

The Thomas Young Center awards me one of their Junior Research Fellowships. This will help me in continuing and strengthen my collaborations with research groups in London that focus on the theory and simulation of materials. Specifically my work with

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X-ray measurements challenge theory

In a recent work, our colleagues from Bristol challenged us by measuring the anisotropic thermal expansion of the most stable Carbamazepine polymorph, an antiepileptic, antioconvulsant, bipolar disorder treatment drug. This API is used to demonstrate how the thermal expansion can

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CRYSTAL17 has been released

The new version of CRYSTAL has been released a few days ago. This is a major release with many improved parts. I’m happy to have contributed with work on London dispersion interactions, semi-classical corrections for basis set errors, and composite

ACS editors choice

Our article on “Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation” has been chosen as ACS Editors’ Choice. We show how different crystal packings in racemic and enentiopure crystals lead to different thermodynamic stabilities. This can possibly

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100 citations in 1 year

Our chemical review on “Dispersion-corrected mean field electronic structure methods” published last year in the “Noncovalent interaction” special issue received a lot of attention. According to the google scholar database our article was cited over 100 times within one year

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Public outreach by the University Society Bonn

My research has been promoted by the University Society Bonn with articles in their annual review and the University magazine Forsch. A documentation of the awards ceremony is uploaded here. Thanks again for the broad professional and personal support!

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