Theoretical Chemistry at TU Dresden

Looking for a PhD student in Theoretical Chemistry to investigate the diffusion of radionuclides and decay products (Zr) through rock minerals. First principles + KMC + ML
Deadline: Jan 9th
Details+Apply: www.verw.tu-dresden.de/StellAus/ste...

#PhDlife #PhDjobs #Academia #Chemjobs ⚛️🧪 #CompChemSky

One day left to apply for a Postdoc position in theoretical chemistry for our ERC Synergy 2DPolyMembrane on quantum simulations of proton diffusion through precision pores. Start asap
www.verw.tu-dresden.de/StellAus/ste...

#postdoctoral #chemsky #academia #compchem #Academicjobs #science #physics

One day left to apply for PhD position in theoretical chemistry for our ERC Synergy 2DPolyMembrane on simulating ion transport in atom-thin 2D polymer & graphene based membranes.

www.verw.tu-dresden.de/StellAus/ste...

#phdjobs #chemsky #PhDposition #compchem #phdlife #academia #science

We open a Postdoc position starting asap in theoretical chemistry for our ERC Synergy 2DPolyMembrane on quantum simulations of proton diffusion through precision pores.
Deadline Aug 21
verw.tu-dresden.de/StellAus/ste...

#postdoctoral #chemsky #academia #compchem #Academicjobs #science #physics

Please share: Apply for PhD position in theoretical chemistry for our ERC Synergy 2DPolyMembrane on simulating ion transport in atom-thin 2D polymer & graphene based membranes.
Deadline Aug 15
Start asap
www.verw.tu-dresden.de/StellAus/ste...

#phdjobs #chemsky #PhDposition #compchem #science

🚨 Reminder: We’re hiring a PhD student in Theoretical Chemistry @tudresden.bsky.social
Project: Metal-free magnetism in graphene & organic 2D crystals
Start ASAP!
🗓️ Deadline: 18 June

🔗 www.verw.tu-dresden.de/StellAus/ste...

#physics #phdjob #magnetism #materials #spintronics #compchem 🧪⚛️

Please share: We are looking for a PhD student in theoretical chemistry starting asap for project on metal-free magnetism in graphene-related materials and organic 2D crystals!

Deadline 18.6.
www.verw.tu-dresden.de/StellAus/ste...

#phdjobs #chemsky #chemjobs #phdlife #PhDposition 🧪 #compchem ⚛️

5 days left to apply for 2 PhD positions in theoretical chemistry starting asap in our ERC Synergy on ion transport in 2D polymer & graphene based membranes

www.verw.tu-dresden.de/StellAus/ste...

#phdjobs #chemsky #chemjobs #phdlife #PhDposition 🧪 #compchem #chemistry #PhD

We are excited to announce our 2025 Summer School on Polaritons & Spectroscopic Methods in Berlin, June 30-July 2!
🌟Register by May 16! tud.link/58vg5n
#Science #Research
#Polaritons #Spectroscopy #SummerSchool #2DMaterials #Physics #Nanotech #Research #Academia

Please share: 2 open PhD positions in theoretical chemistry starting asap in our ERC Synergy 2DPolyMembrane on Ion transport in atomically thin 2D polymer & graphene based membranes

Deadline 30.4.
www.verw.tu-dresden.de/StellAus/ste...

#phdjobs #chemsky #chemjobs #phdlife #PhDposition 🧪 #compchem

Congratulations to a very successful thesis defense to Dr. Mohammadreza Daqiqshirazi with the thesis topic of "Effect of mechanical strain on the structure and properties of 2D materials and their heterostructures". It was great to have you here and all the best in your future career!

Please share:
Last chance - 7.3. - to apply for a POSTDOC position at the junior group of Rico Friedrich

Topic: Data-driven and DFT methods for designing novel 2D and high-entropy materials

www.verw.tu-dresden.de/StellAus/ste...

#compchem #chemsky #postdoc #science #chemjobs #phdlife ⚛️ 🧪

Physical Phenomena in Porous Frameworks OR SEARCH CITATIONS

Just published: Introduction to the new special issue in Accounts of Chemical Research of @ACSPublications on Physical Phenomena in Porous Frameworks by @ThomasHeine14 with @DincaGroup and Guangshan Zhou

pubs.acs.org/doi/10.1021/...

#chemsky #materials 🧪⚛️

In this paper we investigate the complete chemical space of gulf-edged zigzag graphene nanoribbons and show that their electronic, magnetic, and topological properties are tunable by four key structural parameters.

Electronic structure and topology in gulf-edged zigzag graphene nanoribbons This study explores a unique class of graphene nanoribbons, the gulf-edged zigzag graphene nanoribbons (ZGNR-Gs), created by introducing bite-like patterns along the zigzag edges. The authors demonstr...

New paper as Editor's choice in Physical Review Materials 🧪⚛️

Electronic structure and topology in gulf-edged zigzag graphene nanoribbons

Congrats to Tsai-Jung, Florian, Alireza, Qing-Long and also Dorothea, Agnieszka & @thomasheine.bsky.social

journals.aps.org/prmaterials/...

#compchem #ChemSky

Please share. Only 3 days left to apply 🚨 for a PhD position on metal-free magnetism at TU Dresden.

For more information, see www.verw.tu-dresden.de/StellAus/ste...

#PhDjobs #Phdsky #chemjobs #chemsky #academicjobs #researchjobs #chemphd #PhDchat #scitwitter ⚛️🧪 #compchem

Photocatalytic Dehalogenation of Aryl Halides Mediated by the Flexible Metal–Organic Framework MIL‐53(Cr) MIL-53(Cr), a flexible “breathing” metal–organic framework (MOF), exhibits exceptional photocatalytic performance in the dehalogenation of aryl halides. Structural flexibility, driven by the interact...

Photocatalytic Dehalogenation of Aryl Halides Mediated by the Flexible Metal–Organic Framework MIL-53(Cr)

New work of Agnieszka Kuc and @thomasheine.bsky.social in collaboration with group of prof. @kaskel-stefan.bsky.social

onlinelibrary.wiley.com/doi/10.1002/...
#chemsky #MOF 🧪

Metallfreier Magnetismus: Reinhart Koselleck-Förderung für Prof. Thomas Heine

To find out more about the project read our recent press release:
tu-dresden.de/mn/der-berei...

We are looking for highly motivated PhD students, who would like to work on metal-free magnetism at TU Dresden. For more information, please see www.verw.tu-dresden.de/StellAus/ste...

#PhDjobs #Phdsky #chemjobs #chemsky #academicjobs #researchjobs #chemphd #PhDchat #scitwitter ⚛️🧪 #compchem

Metal-free magnetism: Reinhart Koselleck project for Prof. Thomas Heine

New #PressRelease:
@thomasheine.bsky.social @tudresden.bsky.social has received a Reinhart Koselleck grant for his research on Metal-free magnetism from @dfg.de for high-risk innovative projects.

tu-dresden.de/mn/chemie/di...

⚛️ 🧪 #chemsky #compchem

Congratulations to Birkan Emrem to a very successful PhD thesis defense! It was an honor to work with you and best of luck in your future career!

Apply by Monday 6.1. only: 3 PhD positions at the group of theoretical chemistry at @tudresden.bsky.social

Topic: Ion transport in atomically thin membranes made of 2D polymers and graphene derivatives

www.verw.tu-dresden.de/StellAus/ste...

#chemjobs #chemsky#compchem #physics #phd #science

As this year is about to end, its' a good occasion to introduce myself. I am Ilias 🇬🇷, PhD student in @theochemtud.bsky.social 🇩🇪 and @tcddublin.bsky.social 🇮🇪. I study the influence of point defects in electronic and magnetic properties of noble metal dichalcogenides and heterostructures 💻 #compchem

On behalf of the entire Chair of Theoretical Chemistry at TU Dresden and CASUS we would like to extend our warmest wishest for a great holiday season and peace, quiet and best of luck in the year 2025.

Sharing appreciated:
Apply by Jan 6th for 3 #PhD positions in theoretical chemistry @tudresden.bsky.social

Topic: Ion transport in atomically thin membranes made of 2D polymers and graphene derivatives

verw.tu-dresden.de/StellAus/stelle.asp?id=11821&

#compchem #phdlife #phdjobs #chemjobs #chemsky

Precision benchmarks for solids: G0W0 calculations with different basis sets The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained fro...

New preprint: Precision benchmarks for solids: G0W0 calculations with different basis sets

By Francisco Delesma and @DorotheaGolze @TUD_Science @tudresden_de and collaborators

arxiv.org/abs/2411.197...

#compchem #DFT #theochem #quasiparticles #solidstate #matsci #chemsky

Chair of Theoretical Chemistry

@physgal.bsky.social could we be added to the physicists list? We are a group of theoretical chemistry from TU Dresden tu-dresden.de/mn/chemie/pc...

Heavy Atom Cluster Chains with Strong Spin–Orbit Coupling and Magnetic Cations in Mn[PtBi6I12] In the search for new magnetic topological insulators with strong spin–orbit coupling, by following conceptual considerations that have already proven to be suitable, the bismuth-rich subiodide Mn[PtBi6I12] was discovered. Single crystals were grown from mixtures of the elements and BiI3 using a temperature program developed on the basis of thermal analyses. Single-crystal X-ray diffraction revealed a rhombohedral structure of the cuboctahedral cluster anions [PtBi6I12]2–, which are linked into chains via octahedrally coordinated Mn2+ cations. Partial substitution of Mn2+ by Bi3+ and vacancy formation are responsible for a phase width represented by the general formula (Mn1–3xBi2x)[PtBi6I12]. Density functional theory-based calculations and measurements of the electrical resistance showed that the compound is a semiconductor with a topologically trivial band gap. Nonstoichiometry of chain fragments, corresponding to n- and p-self-doping, strongly increases the conductivity, especially along the chains. The compound is paramagnetic at room temperature. Electron spin resonance spectra indicate an increase in spin correlations and the buildup of internal fields below 30 K.

Heavy Atom Cluster Chains with Strong Spin–Orbit Coupling and Magnetic Cations in Mn[PtBi6I12]

Work in Inorganic Chemistry by Rico Friedrich with Michael Ruck @tudresden.bsky.social

pubs.acs.org/doi/10.1021/...

#chemsky #matsci #compchem #semiconductor #SOC #physics #materials

Read a review on a how to achieve metal free magnetism in organic 2D lattice materials.

Physics and Chemistry of Two-Dimensional Triangulene-Based Lattices ConspectusTriangulene (TRI) and its heterotriangulene (HT) derivatives are planar, triangle-shaped molecules that, via suitable coupling reactions, can form extended organic two-dimensional (2D) crystal (O2DC) structures. While TRI is a diradical, HTs are either closed-shell molecules or monoradicals which can be stabilized in their cationic form.Triangulene-based O2DCs have a characteristic honeycomb-kagome lattice. This structure gives rise to four characteristic electronic bands: two of them form Dirac points, while the other two are flat and sandwich the Dirac bands. Functionalization and heteroatoms are suitable means to engineer this band structure. Heteroatoms like boron and nitrogen shift the Fermi level upward and downward, respectively, while bridging groups and functionalized triangulene edges can introduce a dispersion to the flat bands.The stable backbone architecture makes 2D HT-polymers ideal for photoelectrochemical applications: (i) bridge functionalization can tune the band gap and maximize absorption, (ii) the choice of the center atom (B or N) controls the band occupation and shifts the Fermi level with respect to vacuum, allowing in some cases for overpotential-free photon-driven surface reactions, and (iii) the large surface area allows for a high flux of educts and products.The spin polarization in TRI and in open-shell HTs is maintained when linking them to dimers or extended frameworks with direct coupling or more elaborate bridging groups (acetylene, diacetylene, and phenyl). The dimers have a high spin-polarization energy and some of them are strongly magnetically coupled, resulting in stable high-spin or broken-symmetry (BS) low-spin systems. As O2DCs, some systems become antiferromagnetic Mott insulators with large band gaps, while others show Stoner ferromagnetism, maintaining the characteristic honeycomb-kagome bands but shifting the opposite spin-polarized bands to different energies. For O2DCs based on aza- and boratriangulene (monoradicals as building blocks), the Fermi level is shifted to a spin-polarized Dirac point, and the systems have a Curie temperature of about 250 K. For half-filled (all-carbon) systems, the Ovchinnikov rule or, equivalently, Lieb’s theorem, is sufficient to predict the magnetic ordering of the systems, while the non-half-filled systems (i.e., those with heteroatoms) obey the more involved Goodenough–Kanamori rule to interpret the magnetism on the grounds of fundamental electronic interactions.There remain challenges in experiment and in theory to advance the field of triangulene-based O2DCs: Coupling reactions beyond surface chemistry have to be developed to allow for highly ordered, extended crystals. Multilayer structures, which are unexplored to date, will be inevitable in alternative synthesis approaches. The predictive power of density-functional theory (DFT) within state-of-the-art functionals is limited for the description of magnetic couplings in these systems due to the apparent multireference character and the large spatial extension of the spin centers.

Physics and Chemistry of Two-Dimensional Triangulene-Based Lattices

by Hongde Yu & @thomasheine.bsky.social @tudresden.bsky.social together with Yu Jing, Nanjing Forestry Uni, in Accounts of Chemical Research

pubs.acs.org/doi/10.1021/...

#chemsky #physics #magnetism #compchem #materials #2D #spin