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Event database – analytica 2020 postponed

Here you will soon find the dates of analytica 2020 for the new event period October 19 – 22, 2020.

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Quantum Analytics Lab: Predicting spectra and properties is easier than you think!

OCT
20
2020
20. OCT 2020

Lecture Halle B1 Forum Laboratory & Analysis

15:30-16:00 h | Hall B1 B1.135/Forum Laboratory&Analysis

Too complicated spectra? No reference data available? Have you ever thought about predicting your spectrum even before you start doing the experiment? We will show you how FACCTs can help you with both, using the latest quantum technology to predict, interpret and understand your experimental results, correlating your collected data to structural elements. Our talk will cover NMR, IR, Mass-Spec, Raman, UVVis, CD, Fluorescence, Phosphorescence, EPR, XES, XAS and XPS. We will present our solutions for spectroscopy and show examples of selected applications.

Subjects: Software | Pharma & Diagnostics | Informations and Services | Digital Transformation / Laboratory 4.0 | Biotechnology & Life Sciences | Analysis

Speaker: Dr. Christoph Riplinger (FACCTs GmbH)

Type: Lecture

Speech: English

Spectroscopic techniques like NMR, IR, Raman, UVVis, CD, and Mass-Spec are powerful techniques for analyzing chemical samples. Identifying molecular structures based on an experimental spectrum is usually done by utilizing data from databases or from scientific literature. But in a modern analytics lab, we often cope with unusual, non-standard molecular structures - assigning spectral features becomes a challenge. Reference data might simply be unavailable, or the structure and spectrum might be too complex.

In our talk we demonstrate how our Quantum Analytics Lab can be used to deliver exactly what is needed: For a given compound spectral features are predicted, based on robust and generally applicable quantum simulations. The predictions allow to interpret and understand the experimental results, and to correlate them to structural features. We show our Quantum Analytics Lab in action for the most important spectroscopic techniques – and how it has helped our partners with REACH.

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Speaker,
FACCTs GmbH

Dr. Christoph Riplinger

Dr. Christoph Riplinger is a trained biochemist and quantum chemist. After studying biochemistry at the University of Tübingen, he did a PhD in theoretical chemistry at the University of Bonn. He completed a PostDoc at the Max Planck Institute for Chemical Energy Conversion and at Princeton University, USA. Dr. Riplinger is one of the main authors of ORCA, the world-leading computational chemistry program for the simulation of molecules and their spectra. Multiple projects together with collaborators from e.g. Princeton University and MIT showed, how fruitful the combination of simulation and spectroscopy is in elucidating biochemical structures as well as materials. He cofounded FACCTs to bring academic innovation to industry, providing fast & accurate simulation tools for chemical, pharmaceutical and materials R&D. Together with his team, his mission is to bring cutting-edge quantum simulations to the analytics lab.

Dr. Christoph Riplinger

FACCTs GmbH

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Informations

 title=

Speaker,
FACCTs GmbH

Dr. Christoph Riplinger

Dr. Christoph Riplinger is a trained biochemist and quantum chemist. After studying biochemistry at the University of Tübingen, he did a PhD in theoretical chemistry at the University of Bonn. He completed a PostDoc at the Max Planck Institute for Chemical Energy Conversion and at Princeton University, USA. Dr. Riplinger is one of the main authors of ORCA, the world-leading computational chemistry program for the simulation of molecules and their spectra. Multiple projects together with collaborators from e.g. Princeton University and MIT showed, how fruitful the combination of simulation and spectroscopy is in elucidating biochemical structures as well as materials. He cofounded FACCTs to bring academic innovation to industry, providing fast & accurate simulation tools for chemical, pharmaceutical and materials R&D. Together with his team, his mission is to bring cutting-edge quantum simulations to the analytics lab.

Dr. Christoph Riplinger

Location

Eingang
Nord-West
ICM
Eingang
Nord
Eingang
West
Atrium
Eingang
Nord-Ost
Eingang
Ost
Conference
Center Nord
Freigelände
C1
C2
C3
C4
C5
C6
B0
B1
B2
B3
B4
B5
B6
A1
A2
A3
A4
A5
A6

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