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Molecular dynamics on quantum annealers.
Gaidai I, Babikov D, Teplukhin A, Kendrick BK, Mniszewski SM, Zhang Y, Tretiak S, Dub PA. Gaidai I, et al. Among authors: babikov d. Sci Rep. 2022 Oct 7;12(1):16824. doi: 10.1038/s41598-022-21163-x. Sci Rep. 2022. PMID: 36207401 Free PMC article.
Cyclic-N3. II. Significant geometric phase effects in the vibrational spectra.
Babikov D, Kendrick BK, Zhang P, Morokuma K. Babikov D, et al. J Chem Phys. 2005 Jan 22;122(4):44315. doi: 10.1063/1.1824905. J Chem Phys. 2005. PMID: 15740256
A coupled-channel approach using the hyperspherical coordinates and the recently published ab initio potential energy surface [D. Babikov, P. Zhang, and K. Morokuma, J. Chem. Phys. 121, 6743 (2004)] is employed. ...In the second set, the generalized Born-Oppenhimer …
A coupled-channel approach using the hyperspherical coordinates and the recently published ab initio potential energy surface [D. …
Frozen rotor approximation in the mixed quantum/classical theory for collisional energy transfer: application to ozone stabilization.
Teplukhin A, Ivanov M, Babikov D. Teplukhin A, et al. Among authors: babikov d. J Chem Phys. 2013 Sep 28;139(12):124301. doi: 10.1063/1.4821349. J Chem Phys. 2013. PMID: 24089761
A frozen-rotor approximation is formulated for the mixed quantum/classical theory of collisional energy transfer and ro-vibrational energy flow [M. Ivanov and D. Babikov, J. Chem. Phys. 134, 144107 (2011)]. Numerical tests are conducted to assess its efficiency and …
A frozen-rotor approximation is formulated for the mixed quantum/classical theory of collisional energy transfer and ro-vibrational energy f …
66 results