185 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. Assessing parameters for ring polymer molecular dynamics simulations at low temperatures: DH + H chemical reaction
11. Should Thermostatted Ring Polymer Molecular Dynamics be used to calculate thermal reaction rates?
12. Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods
13. Recrossing and tunnelling in the kinetics study of the OH + CH4 -> H2O + CH3 reaction
14. Ring Polymer Molecular Dynamics Approach to Quantum Dissociative Chemisorption Rates
15. Electronic Structure, Stability, and Electrical Mobility of Cationic Silver Oxide Atomic Clusters
16. Making thermal rate constant calculations reliable using best practices: case study of OH + HBr $\to$ Br + H$_2$O
17. Isotopic separation of helium through graphyne membranes: a ring polymer molecular dynamics study
18. Experimental and Theoretical Studies of the Gas-Phase Reactions of O(1D) with H2O and D2O at Low Temperature
19. VTST and RPMD kinetics study of the nine-body X + C2H6 (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces
20. Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S + H2
21. Dynamics of H + HeH+(v = 0, j = 0) → H2+ + He: Insight on the Possible Complex-Forming Behavior of the Reaction
22. Experimental and theoretical studies of the gas-phase reactions of O(1D) with H2O and D2O at low temperature.
23. Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(¹D), S(¹D)).
24. Experimental and Theoretical Study of the O(1D) + HD Reaction
25. Zero- and High-Pressure Mechanisms in the Complex Forming Reactions of OH with Methanol and Formaldehyde at Low Temperatures
26. 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
27. Signature of Roaming Dynamics in the Thermal Decomposition of Ethyl Nitrite: Chirped Pulse Rotational Spectroscopy and Kinetic Modeling
28. VTST and RPMD kinetics study of the nine-body X + C2H6 (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces.
29. Dynamics of H + HeH+(v = 0, j = 0) → H2+ + He: Insight on the Possible Complex-Forming Behavior of the Reaction.
30. Low temperature rates for key steps of interstellar gas-phase water formation
31. A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H2 + H3+ → H3+ + H2 Reaction
32. Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods
33. A combined theoretical and experimental investigation of the kinetics and dynamics of the O(1D) + D2 reaction at low temperature
34. The low temperature D+ + H2 → HD + H+ reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study
35. Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3.
36. Efficient numerical method for locating Feshbach resonances of ultracold molecules in external fields.
37. Bimolecular reaction rates from ring polymer molecular dynamics.
38. Dynamics and mechanism of the E→D, D′, β, γ, and δ nonadiabatic transitions induced in molecular iodine by collisions with CF4 and SF6 molecules.
39. Theoretical and experimental studies of collision-induced electronic energy transfer from v=0–3 of the E(0g+) ion-pair state of Br2: Collisions with He and Ar.
40. 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))
41. 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
42. Low-Temperature Experimental and Theoretical Rate Constants for the O(1D) + H2 Reaction
43. SCOPA and META-SCOPA: software for the analysis and aggregation of genome-wide association studies of multiple correlated phenotypes
44. Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface
45. An experimental and theoretical investigation of the C(1D) + D2 reaction
46. 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
47. Thermal Rate Coefficients for the Astrochemical Process C + CH+ → C2+ + H by Ring Polymer Molecular Dynamics
48. ChemInform Abstract: Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications
49. 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
50. Dynamics of H + HeH+(v= 0, j= 0) → H2++ He: Insight on the Possible Complex-Forming Behavior of the Reaction
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