C3 - Resolving the dynamics of G-Quadruplexes using biochemistry, infrared spec-troscopy, and molecular dynamics simulation

Project-related Publications

[P1] P. Brünker, L.I. Domenianni, N. Fleck, J. Lindner, O. Schiemann, P. Vöhringer*
“Intramolecular O─H···S hydrogen bonding in threefold symmetry: Line broadening dynamics from ultrafast 2DIR-spectroscopy andab initio calculations”
J. Chem. Phys. 2021, 154, 134305. DOI: 10.1063/5.0047885.

[P2] S. Taherivardanjani, R. Elfgen, W. Reckien, E. Suarez, E. Perlt*, B. Kirchner*
“Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations”
Adv. Theory Simul. 2022, 5, 210000293. DOI: 10.1002/adts.202100293.

[P3] S. Gehrke, B. Kirchner*
“Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method”
J. Chem. Eng. Data 2020, 65, 1146−1158. DOI: 10.1021/acs.jced.9b00529.

[P4] M. Brehm*, M. Thomas, S. Gehrke, B. Kirchner
“TRAVIS - A free analyzer for trajectories from molecular simulation”
J. Chem. Phys. 2020, 152, 164105. DOI: 10.1063/5.0005078.

[P5] B. Kirchner*, J. Blasius, L. Esser, W. Reckien
“Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non-Idle Environments”
Adv. Theory Simul. 2021, 4, 2000223. DOI: 10.1002/adts.202000223.

[P6] D. Czurlok, M. von Domaros, M. Thomas, J. Gleim, J. Lindner, B. Kirchner, P. Vöhringer*
“Femtosecond 2DIR spectroscopy of the nitrile stretching vibration of thiocyanate anions in liquid-to-supercritical heavy water. Spectral diffusion and libration-induced hydrogen-bond dynamics”
Phys. Chem. Chem. Phys. 2015, 17, 29776–29785. DOI: 10.1039/C5CP05237H.

[P7] D. Czurlok, J. Gleim, J. Lindner, P. Vöhringer*
“Vibrational energy relaxation of thiocyanate ions in liquid-to-supercritical light and heavy water. A Fermi‘s Golden Rule analysis”
J. Phys. Chem. Lett. 2014, 5, 3373–3379. DOI: 10.1021/jz501710c.

[P8] M. Olschewski, J. Lindner, P. Vöhringer*
“A hydrogen-bond flip-flop through a Bjerrum-type defect”
Angew. Chem. Int. Ed. 2013, 52, 2602–2605. DOI: 10.1002/anie.201208625.

[P9] M. Olschewski, S. Knop, J. Lindner, P. Vöhringer*
“From single hydrogen bonds to extended hydrogen-bond wires. Low-dimensional model systems for vibrational spectroscopy of associated liquids”
Angew. Chem. Int. Ed. 2013, 52, 9634–9654. DOI: 10.1002/anie.201210009.

[P10] M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner*
“Computing vibrational spectra from ab initio molecular dynamics”
Phys. Chem. Chem. Phys. 2013, 15, 6608–6622. DOI: 10.1039/C3CP44302G.