Blog Archives

water at molecular scale

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A great meeting just takes place at the National Graphene Institute in Manchester. We discuss the interaction of water in various phases, interfaces, and nano-confinement. Aside from impressive experimental analysis, Andrea Zen and I contributed to the theoretical understanding of

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Simplified Density Functional Approximations

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Our review on Simplified DFT methods for consistent structures and energies of large systems has just been published: J. Phys.: Condens. Matter 2018, 30, 213001. Even though affordable many-body electronic structure methods emerge, we still see DFT as an irreplaceable

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Young researcher in the field of electronic structure simulation

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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

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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

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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

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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

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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

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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

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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

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ACS editors choice

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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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