Finite-Temperature Single Molecule Vibrational Dynamics from Combined Density Functional Tight Binding Extended Lagrangian Dynamics Simulations and Time Series Analysis

1. Domanskaya, A., K. Marushkevich, L. Khriachtchev, M. Rasanen. Spectroscopic Study of Cis-to-Trans Tunnelling Reaction of HCOOD in Rare Gas Matrices. – The Journal of Chemical Physics, Vol. 130, 2009, 154509.10.1063/1.3115642Search in Google Scholar

2. Koteska, B., A. Mishev, L. Pejov. Dynamic Versus Static Approach to Theoretical Anharmonic Vibrational Spectroscopy of Molecular Species Relevant to Atmospheric Chemistry: A Case Study of Formic Acid. – Scalable Computing: Practice and Experience, Vol. 19, 2018, 119.Search in Google Scholar

3. Elstner, M., D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, G. Seifert. Selfconsistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties. – Physical Review B, Vol. 58, 1998, 7260.Search in Google Scholar

4. Zheng, G., H. A. Witek, P. Bobadova-Parvanova, S. Irle, D. G. Musaev, R. Prabhakar, K. Morokuma, M. Lundberg, M. Elstner, C. Kohler, T. Frauenheim. Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co and Ti. – Journal of Chemical Theory and Computation, Vol. 3, 2007, 1349.Search in Google Scholar

5. Schlegel, H. B., J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, M. J. Frisch. Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. – The Journal of Chemical Physics, Vol. 114, 2001, 9758.Search in Google Scholar

6. Frisch, M. J., et al. Gaussian 09. Revision A.01. Wallingford CT, Gaussian, Inc., 2009.Search in Google Scholar

7. Peng, C., P. Y. Ayala, H. B. Schlegel. Using Redundant Internal Coordinates to Optimize Equilibrium Geometries and Transition States. – Journal of Computational Chemistry, Vol. 17, 1996, 49.10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0Search in Google Scholar

8. Pettersson, M., E. M. S. Macoas, L. Khriachtchev, R. Fausto, M. Rasanen. Conformational Isomerization of Formic Acid by Vibrational Excitation at Energies Below the Torsional Barrier. – Journal of the American Chemical Society, Vol. 125, 2003, 4058.Search in Google Scholar

9. Li, X., J. Oomens, J. R. Eyler, D. T. Moore, S. S. Iyengar. Isotope Dependent, Temperature Regulated, Energy Repartitioning in a Low-Barrier, Short-Strong Hydrogen Bonded Cluster. – The Journal of Chemical Physics, Vol. 132, 2010, 244301.10.1063/1.3430525Search in Google Scholar

10. Koteska, B., A. Mishev, L. Pejov. Computational Study of Intramolecular O-H Stretching Vibrations in the Two Rotamers of Free Formic Acid. – Romanian Reports in Physics, Vol. 70, 2018, 204.Search in Google Scholar