123H Publications

GRK 123H

The Journal of Physical Chemistry Letters

Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules

In recent years, deep learning has made remarkable strides, surpassing human capabilities in tasks, such as strategy games, and it has found applications in complex domains, including protein folding. In the realm of quantum chemistry, machine learning methods have primarily served as predictive…

GRK 123H

Advanced Materials Interfaces

Hydrogen transport between layers of transition-metal dichalcogenides

Hydrogen is a crucial source of green energy and is extensively studied for its potential usage in fuel cells. The advent of 2D crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through layers of 2DCs or be transported within voids between the layers, as demonstrated…

GRK 123H

Chemical Communications

Selective adsorption of dihydrogen isotopes on DUT-8 (Ni,Co) monitored by in situ electron paramagnetic resonance

In situ continuous wave electron paramagnetic resonance investigation has been proven as a powerful method by employing paramagnetic Ni²⁺–Co²⁺ pairs as spin probes to follow the isotope-selective gate opening phenomenon on the DUT-8(Ni₀.₉₈Co₀.₀₂) framework. This method is very sensitive to detect…

GRK 123H

Physical Chemistry Chemical Physics

Vibrational spectroscopy of Cu⁺(H₂)₄: about anharmonicity and fluxionality

The vibrational spectra of the copper(I) cation–dihydrogen complexes Cu⁺(H₂)₄, Cu⁺(D₂)₄ and Cu⁺(D₂)₃H₂ are studied using cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations. The infrared photodissociation (IRPD) spectra (2500–7300 cm⁻¹) are assigned based on…

123H News

123H Events

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¹²³H Colloquium

The ¹²³H Colloquium is organised two to three times per semester as a half-day workshop and aims at disentangling challenging topics of the RTG. It starts with a brown-bag lunch with the guest lecturer and the doctoral (and postdoctoral) researchers. Subsequently, two doctoral researchers present…

to Vorlesung/Vortrag

¹²³H Colloquium: Dr. Mariana Rossi, MPI for the Structure and Dynamics of Matter

The ¹²³H Colloquium is organised two to three times per semester as a half-day workshop and aims at disentangling challenging topics of the RTG. It starts with a brown-bag lunch with the guest lecturer and the doctoral (and postdoctoral) researchers. Subsequently, two doctoral researchers present…

to

¹²³H Colloquium

The ¹²³H Colloquium is organised two to three times per semester as a half-day workshop and aims at disentangling challenging topics of the RTG. It starts with a brown-bag lunch with the guest lecturer and the doctoral (and postdoctoral) researchers. Subsequently, two doctoral researchers present…

to, 14:00 to 20:00 Tagung/Symposium

¹²³H hiring 14 doctoral researchers / PhD students

¹²³H Recruiting Symposium

The ¹²³H Recruiting Symposium invites Master’s students aspiring for one of 14 funded doctoral researcher positions starting on 1 October 2024. Explore your potential research home and get to know our principal investigators dedicated to training the brightest young minds in the fields of laser…

to, 09:00 to 20:00

¹²³H Annual Workshop 2024

Each funding year, an interdisciplinary three-day retreat, mandatory for all ¹²³H members, is organised. The Advisory Board is also invited to attend. Doctoral researchers report on the status of their projects. Selected PIs or external speaks may give a tutorial on a subject chosen by the doctoral…

to

¹²³H Colloquium

The ¹²³H Colloquium is organised two to three times per semester as a half-day workshop and aims at disentangling challenging topics of the RTG. It starts with a brown-bag lunch with the guest lecturer and the doctoral (and postdoctoral) researchers. Subsequently, two doctoral researchers present…

to, 09:00 to 15:00 Workshop/Seminar

Workshop on Good Scientific Practice

The course explores the concepts of good scientific practice, scientific misconduct and the gray areas in between according to national and international sets of rules. Points of special focus include the handling of data, sources and ideas, authorship, supervision and conflicts of interest.

to

¹²³H Colloquium

The ¹²³H Colloquium is organised two to three times per semester as a half-day workshop and aims at disentangling challenging topics of the RTG. It starts with a brown-bag lunch with the guest lecturer and the doctoral (and postdoctoral) researchers. Subsequently, two doctoral researchers present…

to Workshop/Seminar

NFDI4Chem Workshop on Research Data Management

Starting with basic definitions of research data and the data life cycle, the course focuses on concepts in research data management that are necessary for successful organisation, curation and preservation (storage, backup, archiving) of data. Different electronic lab notebooks and other tools that…

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