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Supporting Information for "Improved Ab Initio Molecular Dynamics–Based Vibrational Spectroscopy for Indirect Hard Modeling for Bulk-Phase Vibrational Spectroscopy using Vibrational Scaling and Sampling Diagnostics"2026 Zenodo (CERN European Organization for Nuclear Research) article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Akshdeep Singh, Marvin Kasterke, Mansi Aliveli, Joern Viell, Thorsten Brands, Hans‐Jürgen Koß, +1 more
0citations -
Supporting Information for "Improved Ab Initio Molecular Dynamics–Based Vibrational Spectroscopy for Indirect Hard Modeling for Bulk-Phase Vibrational Spectroscopy using Vibrational Scaling and Sampling Diagnostics"2026 Zenodo (CERN European Organization for Nuclear Research) article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Akshdeep Singh, Marvin Kasterke, Mansi Aliveli, Joern Viell, Thorsten Brands, Hans-Jürgen Koß, +1 more
0citations -
Improved ab initio molecular dynamics–based vibrational spectroscopy for indirect hard modeling for bulk-phase vibrational spectroscopy using vibrational scaling and sampling diagnostics2026 The Journal of Chemical Physics article Physics and Astronomy Spectroscopy and Quantum Chemical Studies
Akshdeep Singh, Marvin Kasterke, Mansi Aliveli, Thorsten Brands, Hans-Jürgen Koß, Jörn Viell, +1 more
1citations -
Machine Learning-Driven Surface-Enhanced Raman Spectroscopy (SERS) Profiling of Low Molecular Weight Serum from Cervical Cancer Patients2026 Analytical Letters article Materials Science Gold and Silver Nanoparticles Synthesis and Applications
Shama Sehar, Maria Ghafoor, Muhammad Zeeshan Majeed, Haq Nawaz, Nosheen Rashid, Hafiza Elbadie Ahmed, +8 more
0citations -
Coarse-Grained Approach to Simulate Signatures of Excitation Energy Transfer in Two-Dimensional Electronic Spectroscopy of Large Molecular Systems2024 Journal of Chemical Theory and Computation article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Kai Zhong, Hoàng Long Nguyễn, Thanh Nhut, Howe‐Siang Tan, Jasper Knoester, Thomas L. C. Jansen
13citations -
Molecular Recognition in Mechanochemistry: Insights from Solid‐State NMR Spectroscopy2024 Angewandte Chemie International Edition article Chemistry Crystallography and molecular interactions Open access
Calogero Quaranta, Igor d’Anciães Almeida Silva, Sven Moos, Ettore Bartalucci, Leeroy Hendrickx, Benjamin M. D. Fahl, +5 more
4citations -
Identification of Molecular Biomarkers of Diffuse Large B-Cell Lymphoma Through Gold Nanoparticle-Based Surface-Enhanced Raman Spectroscopy (SERS) Coupled with Multivariate Analysis2026 Analytical Letters article Materials Science Gold and Silver Nanoparticles Synthesis and Applications
Rifsha Rabbani, Adeela Ismail, Haq Nawaz, Muhammad Irfan Majeed, Nosheen Rashid, Najah Alwadie, +7 more
2citations -
Bond formation at polycarbonate | X interfaces (X = Ti, Al, TiAl) probed by X-ray photoelectron spectroscopy and density functional theory molecular dynamics simulations2022 Applied Surface Science article Materials Science Electron and X-Ray Spectroscopy Techniques Open access
Lena Patterer, Pavel Ondračka, Dimitri Bogdanovski, Leonie Jende, Stephan Prünte, Stanislav Mráz, +4 more
10citations -
Adaptation of DNA to Protein Binding Revealed by Spectroscopy and Molecular Simulation2025 The Journal of Physical Chemistry B article Biochemistry, Genetics and Molecular Biology DNA and Nucleic Acid Chemistry Open access
Thor van Heesch, Sudhanshu Sharma, Bert van Erp, Alberto Pérez de Alba Ortíz, Remus Thei Dame, Jocelyne Vreede, +1 more
2citations -
High-resolution Infrared Spectroscopy of Hot Molecular Gas in AFGL 2591 and AFGL 2136: Accretion in the Inner Regions of Disks around Massive Young Stellar Objects2020 The Astrophysical Journal article Physics and Astronomy Astrophysics and Star Formation Studies Open access
Andrew Gerald Barr, Adwin C. A. Boogert, Curtis N. DeWitt, Edward Montiel, Matthew J. Richter, David A. Neufeld, +4 more
20citations -
JWST-MIRI Spectroscopy of Warm Molecular Emission and Variability in the AS 209 Disk2024 The Astrophysical Journal article Physics and Astronomy Astrophysics and Star Formation Studies Open access
Carlos E. Romero-Mirza, Karin I. Öberg, Andrea Banzatti, Klaus M. Pontoppidan, Sean M. Andrews, David J. Wilner, +21 more
26citations -
Far-IR Absorption of Neutral Polycyclic Aromatic Hydrocarbons (PAHs): Light on the Mechanism of IR–UV Ion Dip Spectroscopy2020 The Journal of Physical Chemistry Letters article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Alexander K. Lemmens, Daniël B. Rap, Johannes M. M. Thunnissen, Sébastien P. Gruet, Amanda L. Steber, Sanjana Panchagnula, +4 more
10citations -
Bioverse: GMT and ELT Direct Imaging and High-Resolution Spectroscopy Assessment $\unicode{x2013}$ Surveying Exo-Earth O$_{\mathrm{2}}$ and Testing the Habitable Zone Oxygen Hypothesis2024 arXiv (Cornell University) preprint Physics and Astronomy Stellar, planetary, and galactic studies Open access
Kevin K. Hardegree-Ullman, Dániel Apai, Sebastiaan Y. Haffert, Martin Schlecker, Markus E. Kasper, Jens Kammerer, +1 more
0citations -
Ultrafast time-resolved X-ray absorption spectroscopy at FemtoMAX beamline2026 Journal of Synchrotron Radiation article Physics and Astronomy X-ray Spectroscopy and Fluorescence Analysis Open access
Van‐Thai Pham, Katharina Kubiček, Byungnam Ahn, John Carl Ekström, David Kroon, Zhangatay Nurekeyev, +11 more
0citations