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pro vyhledávání: '"Suleimanov, Yury V."'
We combined Moment Tensor Potential (MTP) and Ring Polymer Molecular Dynamics (RPMD) for calculating the thermal rate constants of the OH + HBr system. We used the active learning (AL) algorithm for constructing a training set during RPMD. We compare
Externí odkaz:
http://arxiv.org/abs/2206.01478
Publikováno v:
In Chemical Physics Letters December 2024 856
Microscopic-level understanding of the separation mechanism for two-dimensional (2D) membranes is an active area of research due to potential implications of this class of membranes for various technological processes. Helium (He) purification from t
Externí odkaz:
http://arxiv.org/abs/2101.09133
Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are strongly affected by the simulation parameters. Here, for the thermall
Externí odkaz:
http://arxiv.org/abs/2012.14369
Akademický článek
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Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying full-dimensiona
Externí odkaz:
http://arxiv.org/abs/1909.06244
The reaction between D$^+$ and H$_2$ plays an important role in astrochemistry at low temperatures and also serves as a prototype for simple ion-molecule reaction. Its ground $\tilde{X}~^1A^{\prime}$ state has a very small thermodynamic barrier (up t
Externí odkaz:
http://arxiv.org/abs/1809.03929
We propose a methodology for fully automated calculation of thermal rate coefficients of gas phase chemical reactions, which is based on combining the ring polymer molecular dynamics (RPMD) with the machine-learning interatomic potentials actively le
Externí odkaz:
http://arxiv.org/abs/1805.11924
Autor:
Hickson, Kevin M., Suleimanov, Yury V.
In a previous joint experimental and theoretical study of the barrierless chemical reaction C(1D) + H2 at low temperatures (300-50 K) [K. M. Hickson, J.-C. Loison, H. Guo, Y. V. Suleimanov, J. Phys. Chem. Lett., 2015, 6, 4194.], excellent agreement w
Externí odkaz:
http://arxiv.org/abs/1611.01759
Autor:
Rampino, Sergio, Suleimanov, Yury V.
Thermal rate coefficients for the astrochemical reaction C + CH$^+$ $\to$ C$_2^+$ + H were computed in the temperature range 20-300 K by using novel rate theory based on ring polymer molecular dynamics (RPMD) on a recently published bond-order based
Externí odkaz:
http://arxiv.org/abs/1610.07305