Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles

Ido Azuri, Anna Hirsch, Anthony M. Reilly, Alexandre Tkatchenko, Shai Kendler, Oded Hod and Leeor Kronik
Beilstein J. Org. Chem. 2018, 14, 381–388. https://doi.org/10.3762/bjoc.14.26

Cite the Following Article

Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles
Ido Azuri, Anna Hirsch, Anthony M. Reilly, Alexandre Tkatchenko, Shai Kendler, Oded Hod and Leeor Kronik
Beilstein J. Org. Chem. 2018, 14, 381–388. https://doi.org/10.3762/bjoc.14.26

How to Cite

Azuri, I.; Hirsch, A.; Reilly, A. M.; Tkatchenko, A.; Kendler, S.; Hod, O.; Kronik, L. Beilstein J. Org. Chem. 2018, 14, 381–388. doi:10.3762/bjoc.14.26

Download Citation

Citation data can be downloaded as file using the "Download" button or used for copy/paste from the text window below.
Citation data in RIS format can be imported by all major citation management software, including EndNote, ProCite, RefWorks, and Zotero.

Presentation Graphic

Picture with graphical abstract, title and authors for social media postings and presentations.
Format: PNG Size: 806.1 KB Download

Citations to This Article

Up to 20 of the most recent references are displayed here.

Scholarly Works

  • Singh, K.; Aalam, U.; Mishra, A.; Dixit, N.; Bandyopadhyay, A.; Sengupta, A. Spectroscopic and imaging considerations of THz-TDS and ULF-Raman techniques towards practical security applications. Optics express 2024, 32, 1314. doi:10.1364/oe.507941
  • Legenstein, L.; Reicht, L.; Kamencek, T.; Zojer, E. Anisotropic Phonon Bands in H-Bonded Molecular Crystals: The Instructive Case of α-Quinacridone. ACS materials Au 2023, 3, 371–385. doi:10.1021/acsmaterialsau.3c00011
  • Liu, H.; Zhang, S.; Ding, H.; Sun, W.; Sun, L. Investigation on the optical dual-band absorption enhancement for graphene photodetector. Results in Physics 2021, 29, 104747. doi:10.1016/j.rinp.2021.104747
  • Zhang, F.; Wang, H.-W.; Tominaga, K.; Hayashi, M.; Tani, M. Interpretation of THz Intensities of Molecular Crystals: the Role of Mixing between Intermolecular and Intramolecular Vibrations. In 2020 45th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz), IEEE, 2020; pp 22–25. doi:10.1109/irmmw-thz46771.2020.9370549
  • Zhang, F.; Wang, H.-W.; Tominaga, K.; Hayashi, M.; Tani, M. Interpretation of THz intensities of molecular crystals: the role of mixing between intermolecular and intramolecular vibrations. In Infrared, Millimeter-Wave, and Terahertz Technologies VII, SPIE, 2020. doi:10.1117/12.2575351
  • Łuczyńska, K.; Drużbicki, K.; Runka, T.; Palka, N.; Węsicki, J. Vibrational Response of Felodipine in the THz Domain: Optical and Neutron Spectroscopy Versus Plane-Wave DFT Modeling. Journal of Infrared, Millimeter, and Terahertz Waves 2019, 41, 1301–1336. doi:10.1007/s10762-019-00634-9
  • Konar, S.; Michalchuk, A. A. L.; Şen, N.; Bull, C. L.; Morrison, C. A.; Pulham, C. R. High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods. The Journal of Physical Chemistry C 2019, 123, 26095–26105. doi:10.1021/acs.jpcc.9b07658
  • Damari, R.; Weinberg, O.; Krotkov, D.; Demina, N.; Akulov, K.; Golombek, A.; Schwartz, T.; Fleischer, S. Strong coupling of collective intermolecular vibrations in organic materials at terahertz frequencies. Nature communications 2019, 10, 3248. doi:10.1038/s41467-019-11130-y
  • Tao, Y.; Zou, W.; Sethio, D.; Verma, N.; Qiu, Y.; Tian, C.; Cremer, D.; Kraka, E. In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems. Journal of chemical theory and computation 2019, 15, 1761–1776. doi:10.1021/acs.jctc.8b01279
  • Kleist, E. M.; Dandolo, C. L. K.; Guillet, J.-P.; Mounaix, P.; Korter, T. M. Terahertz Spectroscopy and Quantum Mechanical Simulations of Crystalline Copper-Containing Historical Pigments. The journal of physical chemistry. A 2019, 123, 1225–1232. doi:10.1021/acs.jpca.8b11676
  • Bedoya-Martínez, N.; Giunchi, A.; Salzillo, T.; Venuti, E.; Della Valle, R. G.; Zojer, E. Toward a Reliable Description of the Lattice Vibrations in Organic Molecular Crystals: The Impact of van der Waals Interactions. Journal of chemical theory and computation 2018, 14, 4380–4390. doi:10.1021/acs.jctc.8b00484
Other Beilstein-Institut Open Science Activities