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Sergei D. Ivanov
Sergei D. Ivanov
Senior researcher, University of Rostock
Bestätigte E-Mail-Adresse bei uni-rostock.de
Titel
Zitiert von
Zitiert von
Jahr
On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
A Witt, SD Ivanov, M Shiga, H Forbert, D Marx
The Journal of chemical physics 130 (19), 194510, 2009
2132009
Exciton–vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates
M Schröter, SD Ivanov, J Schulze, SP Polyutov, Y Yan, T Pullerits, O Kühn
Physics Reports 567, 1-78, 2015
1842015
Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water
SD Ivanov, A Witt, M Shiga, D Marx
The Journal of chemical physics 132 (3), 031101, 2010
782010
Quantum-induced symmetry breaking explains infrared spectra of CH5+ isotopologues
SD Ivanov, O Asvany, A Witt, E Hugo, G Mathias, B Redlich, D Marx, ...
Nature Chemistry 2 (4), 298-302, 2010
762010
Theoretical spectroscopy using molecular dynamics: theory and application to CH 5+ and its isotopologues
SD Ivanov, A Witt, D Marx
Physical Chemistry Chemical Physics 15 (25), 10270-10299, 2013
602013
Infrared spectroscopy of fluxional molecules from (ab initio) molecular dynamics: Resolving large-amplitude motion, multiple conformations, and permutational symmetries
G Mathias, SD Ivanov, A Witt, MD Baer, D Marx
Journal of Chemical Theory and Computation 8 (1), 224-234, 2012
462012
Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated
SD Ivanov, I Grant, D Marx
J. Chem. Phys. 143, 124304, 2015
372015
On the Applicability of the Caldeira-Leggett Model to Vibrational Spectroscopy in Solution
F Gottwald, SD Ivanov, O Kühn
The Journal of Physical Chemistry Letters 6 (14), 2722–2727, 2015
312015
Herman-Kluk propagator is free from zero-point energy leakage
M Buchholz, E Fallacara, F Gottwald, M Ceotto, F Grossmann, SD Ivanov
Chemical Physics 515, 231-235, 2018
282018
Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations
F Gottwald, S Karsten, SD Ivanov, O Kühn
J. Chem. Phys. 142, 244110, 2015
202015
Microsolvation–Induced Quantum Localization in Protonated Methane
A Witt, SD Ivanov, D Marx
Physical Review Letters 110 (8), 083003, 2013
182013
Quasi-classical approaches to vibronic spectra revisited
S Karsten, SD Ivanov, SI Bokarev, O Kühn
The Journal of Chemical Physics 148 (10), 102337, 2018
172018
Quantum gas in an external field: exact grand canonical expressions and numerical treatment
PN Vorontsov-Velyaminov, SD Ivanov, RI Gorbunov
Physical Review E 59 (1), 168, 1999
161999
Bead-Fourier path integral molecular dynamics
SD Ivanov, AP Lyubartsev, A Laaksonen
Physical Review E 67 (6), 066710, 2003
142003
Vibrational spectroscopy via the Caldeira-Leggett model with anharmonic system potentials
F Gottwald, SD Ivanov, O Kühn
The Journal of Chemical Physics 144 (16), 164102, 2016
122016
Quantum Molecular Dynamics Calculations of Ultrafast Time Scales and Infrared Spectra of Protonated Methane: Quantifying Isotope-Specific Lifetimes
A Witt, SD Ivanov, G Mathias, D Marx
The Journal of Physical Chemistry Letters 2 (12), 1377-1381, 2011
122011
Simulating vibronic spectra via Matsubara-like dynamics: Coping with the sign problem
S Karsten, SD Ivanov, SI Bokarev, O Kühn
The Journal of chemical physics 149 (19), 194103, 2018
102018
Biphasic aggregation of a perylene bisimide dye identified by exciton-vibrational spectra
PA Plötz, SP Polyutov, SD Ivanov, F Fennel, S Wolter, T Niehaus, Z Xie, ...
Physical Chemistry Chemical Physics 18 (36), 25110-25119, 2016
102016
Microsolvation of Protonated Methane: Structures and Energetics of CH5+(H2)n
A Witt, SD Ivanov, H Forbert, D Marx
The Journal of Physical Chemistry A 112 (48), 12510-12517, 2008
102008
A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy
S Karsten, SI Bokarev, SG Aziz, SD Ivanov, O Kühn
The Journal of Chemical Physics 146 (22), 224203, 2017
72017
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