88 results on '"Suleimanov, Yury V."'
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2. Isotopic Separation of Helium through Nanoporous Graphene Membranes: A Ring Polymer Molecular Dynamics Study
3. Assessing Parameters for Ring Polymer Molecular Dynamics Simulations at Low Temperatures: DH+H Chemical Reaction
4. Ring Polymer Molecular Dynamics and Active Learning of Moment Tensor Potential for Gas-Phase Barrierless Reactions: Application to S + H2
5. The low temperature D$^+$ + H$_2$ $\rightarrow$ HD + H$^+$ reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study
6. Automated Calculation of Thermal Rate Coefficients using Ring Polymer Molecular Dynamics and Machine-Learning Interatomic Potentials with Active Learning
7. An experimental and theoretical investigation of the C(1D) + D2 reaction
8. Thermal Rate Coefficients for the Astrochemical Process C + CH$^+$ $\to$ C$_2^+$ + H by Ring Polymer Molecular Dynamics
9. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Theory and Practical Applications
10. Should Thermostatted Ring Polymer Molecular Dynamics be used to calculate thermal reaction rates?
11. Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods
12. Recrossing and tunnelling in the kinetics study of the OH + CH4 -> H2O + CH3 reaction
13. Electronic Structure, Stability, and Electrical Mobility of Cationic Silver Oxide Atomic Clusters
14. Making thermal rate constant calculations reliable using best practices: case study of OH + HBr $\to$ Br + H$_2$O
15. Electronic Structure, Stability, and Electrical Mobility of Cationic Silver Oxide Atomic Clusters
16. Isotopic separation of helium through graphyne membranes: A ring polymer molecular dynamics study
17. Dynamics of H + HeH+(v = 0, j = 0) → H2+ + He: Insight on the Possible Complex-Forming Behavior of the Reaction
18. Quantum Roaming in the Complex-Forming Mechanism of the Reactions of OH with Formaldehyde and Methanol at Low Temperature and Zero Pressure: A Ring Polymer Molecular Dynamics Approach
19. Dynamics of H + HeH+(v = 0, j = 0) ¿ H2+ + He: Insight on the Possible Complex-Forming Behavior of the Reaction
20. Zero- And High-Pressure Mechanisms in the Complex Forming Reactions of OH with Methanol and Formaldehyde at Low Temperatures
21. Experimental and Theoretical Study of the O(1D) + HD Reaction
22. A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H2 + H3 + → H3 + + H2 Reaction
23. Dynamics of H + HeH+(v = 0, j = 0) → H2+ + He: Insight on the Possible Complex-Forming Behavior of the Reaction.
24. Low temperature rates for key steps of interstellar gas-phase water formation
25. Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H[subscript 2]) → HX + H(X = C([superscript 1]D), S([superscript 1]D))
26. Electronic to vibrational energy transfer assisted by interacting transition dipole moments: a quantum model for the nonadiabatic [I.sub.2](E) + C[F.sub.4] collisions
27. Low-Temperature Experimental and Theoretical Rate Constants for the O(1D) + H2 Reaction
28. SCOPA and META-SCOPA: software for the analysis and aggregation of genome-wide association studies of multiple correlated phenotypes
29. Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH[subscript 4] → CH[subscript 3] + H[subscript 2]O
30. Thermal Rate Coefficients for the Astrochemical Process C + CH+ → C2+ + H by Ring Polymer Molecular Dynamics
31. Rate coefficients and kinetic isotope effects of the X + CH[subscript 4] → CH[subscript 3] + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
32. Dynamics of H + HeH+(v= 0, j= 0) → H2++ He: Insight on the Possible Complex-Forming Behavior of the Reaction
33. Experimental and Theoretical Study of the O(1D) + HD Reaction.
34. Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications
35. Cross-Aldol Reaction of Isatin with Acetone Catalyzed by Leucinol : A Mechanistic Investigation
36. A Signature of Roaming Dynamics in the Thermal Decomposition of Ethyl Nitrite: Chirped-Pulse Rotational Spectroscopy and Kinetic Modeling
37. Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H[subscript 2]) → HX + H(X = C([superscript 1]D), S([superscript 1]D))
38. Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H
39. Rate Coefficient for the 4Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment
40. Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction
41. Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O([superscript 3]P) + CH[subscript 4] → OH + CH[subscript 3] Reaction: Contributions of Quantum Effects
42. Theoretical Kinetics Study of the O([superscript 3]P) + CH[subscript 4]/CD[subscript 4] Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling
43. Rate coefficients and kinetic isotope effects of the X + CH[subscript 4] → CH[subscript 3] + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
44. Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH[subscript 4] → CH[subscript 3] + H[subscript 2]O
45. Low-Temperature Experimental and Theoretical Rate Constants for the O(1D) + H2 Reaction.
46. Thermal Rate Coefficients for the Astrochemical Process C + CH+ → C2+ + H by Ring Polymer Molecular Dynamics.
47. Theoretical Kinetics Study of the O(3P) + CH4/CD4 Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling
48. Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 → HCl + CH3 from Ring Polymer Molecular Dynamics
49. Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction.
50. Rate Coefficient for the 4Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment.
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