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pro vyhledávání: '"Korol, Roman"'
Recent developments in numerically exact quantum dynamics methods have brought the dream of calculating the dynamics of chemically complex open systems closer to reality. Path-integral-based methods, hierarchical equations of motion (HEOM) and quantu
Externí odkaz:
http://arxiv.org/abs/2405.01381
Publikováno v:
J. Chem. Phys. 152, 104102 (2020)
Convergence with respect to imaginary-time discretization is an essential part of any path-integral-based calculation. However, an unfortunate property of existing non-preconditioned numerical integration schemes for path-integral molecular dynamics
Externí odkaz:
http://arxiv.org/abs/1911.00931
Publikováno v:
J. Chem. Phys. 151, 124103 (2019)
Path-integral-based molecular dynamics (MD) simulations are widely used for the calculation of numerically exact quantum Boltzmann properties and approximate dynamical quantities. A nearly universal feature of MD numerical integration schemes for equ
Externí odkaz:
http://arxiv.org/abs/1907.07941
Autor:
Korol, Roman, Segal, Dvira
Publikováno v:
JPC B 123(13), 2801 (2019)
First principle calculations of charge transfer in DNA molecules are computationally expensive given that charge carriers migrate in interaction with intra- and inter-molecular atomic motion. Screening sequences, e.g. to identify excellent electrical
Externí odkaz:
http://arxiv.org/abs/1812.11642
Autor:
Korol, Roman, Segal, Dvira
Publikováno v:
JPC C 122(8), 4206 (2018)
Charge transfer can take place along double helical DNA over distances as long as 30 nanometers. However, given the active role of the thermal environment surrounding charge carriers in DNA, physical mechanisms driving the transfer process are highly
Externí odkaz:
http://arxiv.org/abs/1712.08515
Autor:
Turner, Andrew C., Korol, Roman, Eldridge, Daniel L., Bill, Markus, Conrad, Mark E., Miller, Thomas F., III, Stolper, Daniel A.
Publikováno v:
In Geochimica et Cosmochimica Acta 1 December 2021 314:223-269
Publikováno v:
JCP 145, 224702 (2016)
We study the electrical conductance $G$ and the thermopower $S$ of single-molecule junctions, and reveal signatures of different transport mechanisms: off-resonant tunneling, on-resonant coherent (ballistic) motion, and multi-step hopping. These mech
Externí odkaz:
http://arxiv.org/abs/1609.02474
Autor:
Korol, Roman
Recent engineering advances have opened up avenues to novel technologies that bridge the gap between the quantum and the classical. In order to understand large-scale quantum systems, a variety of approximate theoretical treatments have been proposed
Publikováno v:
In Computer Physics Communications March 2018 224:396-404
Publikováno v:
Journal of Chemical Physics; 3/14/2020, Vol. 152 Issue 10, p1-11, 11p, 6 Graphs