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| 001 | 640308 | ||
| 005 | 20251127210928.0 | ||
| 024 | 7 | _ | |a 10.3204/PUBDB-2025-04761 |2 datacite_doi |
| 037 | _ | _ | |a PUBDB-2025-04761 |
| 041 | _ | _ | |a English |
| 100 | 1 | _ | |a Tikhonov, Denis |0 P:(DE-H253)PIP1084521 |b 0 |e Corresponding author |u desy |
| 245 | _ | _ | |a The Hitchhiker’s Guide to the Conformational Search |
| 260 | _ | _ | |c 2025 |
| 300 | _ | _ | |a 113 |
| 336 | 7 | _ | |a report |2 DRIVER |
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| 520 | _ | _ | |a The conformational composition of molecular systems is an important aspect in many fields of chemistry and biochemistry, for instance, in catalysis or in drug design. Accounting for the conformational composition of molecules is also crucial for the interpretation of the experimental data obtained with spectroscopic or diffraction methods. In this tutorial, we want to show how this particular issue can be tackled from a theoretical point of view.The tutorial offers four practical tasks, designed based on four investigations of gas-phase molecular systems with various experimental techniques: gas electron diffraction (GED), microwave (MW) spectroscopy, infrared (IR) spectroscopy, and threshold photoelectron spectroscopy (TPES). You need to interpret the experimental results using quantum-chemical simulations. But do not worry; the tasks were designed to be accomplishable on moderately new laptops. At the beginning of the tutorial, we provide the theoretical background on topics required for the successful completion of practical tasks: stereochemistry, experimental techniques, and computational chemistry. We also provide the software setup procedures for the three most commonly used operating systems: MS Windows, Linux, and macOS. Then, practical tasks are given. In the end, we provide the answers to check yourself. We hope that this tutorial will be useful for you to join the world of computational and experimental chemistry! This tutorial was created to provide supporting material for the "Taming the conformational zoo" of the collaborative research grant CRC 1319 Extreme light for sensing and driving molecular chirality (ELCH), that took place on January 17-18 2023 at the Deutsches Elektronen-Synchrotron DESY in Hamburg (Germany). |
| 536 | _ | _ | |a 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) |0 G:(DE-HGF)POF4-631 |c POF4-631 |f POF IV |x 0 |
| 536 | _ | _ | |a SFB 1319 B02 - Enantiomerenunterscheidung, Trennung und Präzisionsuntersuchungen mittels zugeschnittener Mikrowellenfelder (B02) (389894861) |0 G:(GEPRIS)389894861 |c 389894861 |x 1 |
| 693 | _ | _ | |0 EXP:(DE-MLZ)NOSPEC-20140101 |5 EXP:(DE-MLZ)NOSPEC-20140101 |e No specific instrument |x 0 |
| 700 | 1 | _ | |a Sun, Wenhao |0 P:(DE-H253)PIP1092107 |b 1 |
| 700 | 1 | _ | |a Xie, Fan |0 P:(DE-H253)PIP1099183 |b 2 |
| 700 | 1 | _ | |a Berggoetz, Freya Elsbeth Lieselotte |0 P:(DE-H253)PIP1032339 |b 3 |
| 700 | 1 | _ | |a Singh, Himanshi |0 P:(DE-H253)PIP1090108 |b 4 |
| 700 | 1 | _ | |a Caliebe, Swantje |0 P:(DE-H253)PIP1094934 |b 5 |
| 700 | 1 | _ | |a Schnell, Melanie |0 P:(DE-H253)PIP1013514 |b 6 |
| 856 | 4 | _ | |u https://bib-pubdb1.desy.de/record/640308/files/HTML-Approval_of_scientific_publication.html |
| 856 | 4 | _ | |u https://bib-pubdb1.desy.de/record/640308/files/PDF-Approval_of_scientific_publication.pdf |
| 856 | 4 | _ | |y OpenAccess |u https://bib-pubdb1.desy.de/record/640308/files/ELCh_Workshop_Jan2023.pdf |
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