207 results on '"Suleimanov, Yury V."'
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2. Towards reliable calculations of thermal rate constants: Ring polymer molecular dynamics for the OH + HBr [formula omitted] Br + H[formula omitted]O reaction
3. Isotopic Separation of Helium through Nanoporous Graphene Membranes: A Ring Polymer Molecular Dynamics Study
4. Assessing Parameters for Ring Polymer Molecular Dynamics Simulations at Low Temperatures: DH+H Chemical Reaction
5. Ring Polymer Molecular Dynamics and Active Learning of Moment Tensor Potential for Gas-Phase Barrierless Reactions: Application to S + H2
6. The low temperature D$^+$ + H$_2$ $\rightarrow$ HD + H$^+$ reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study
7. Automated Calculation of Thermal Rate Coefficients using Ring Polymer Molecular Dynamics and Machine-Learning Interatomic Potentials with Active Learning
8. An experimental and theoretical investigation of the C(1D) + D2 reaction
9. Thermal Rate Coefficients for the Astrochemical Process C + CH$^+$ $\to$ C$_2^+$ + H by Ring Polymer Molecular Dynamics
10. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Theory and Practical Applications
11. Assessing parameters for ring polymer molecular dynamics simulations at low temperatures: DH + H chemical reaction
12. Should Thermostatted Ring Polymer Molecular Dynamics be used to calculate thermal reaction rates?
13. Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods
14. Recrossing and tunnelling in the kinetics study of the OH + CH4 -> H2O + CH3 reaction
15. Ring Polymer Molecular Dynamics Approach to Quantum Dissociative Chemisorption Rates
16. Electronic Structure, Stability, and Electrical Mobility of Cationic Silver Oxide Atomic Clusters
17. Making thermal rate constant calculations reliable using best practices: case study of OH + HBr $\to$ Br + H$_2$O
18. Electronic Structure, Stability, and Electrical Mobility of Cationic Silver Oxide Atomic Clusters
19. Isotopic separation of helium through graphyne membranes: A ring polymer molecular dynamics study
20. Isotopic separation of helium through graphyne membranes: a ring polymer molecular dynamics study
21. Experimental and Theoretical Studies of the Gas-Phase Reactions of O(1D) with H2O and D2O at Low Temperature
22. VTST and RPMD kinetics study of the nine-body X + C2H6 (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces
23. Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S + H2
24. Dynamics of H + HeH+(v = 0, j = 0) → H2+ + He: Insight on the Possible Complex-Forming Behavior of the Reaction
25. Experimental and theoretical studies of the gas-phase reactions of O(1D) with H2O and D2O at low temperature.
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. Dynamics of H + HeH+(v = 0, j = 0) ¿ H2+ + He: Insight on the Possible Complex-Forming Behavior of the Reaction
28. Zero- And High-Pressure Mechanisms in the Complex Forming Reactions of OH with Methanol and Formaldehyde at Low Temperatures
29. Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(¹D), S(¹D)).
30. Experimental and Theoretical Study of the O(1D) + HD Reaction
31. Zero- and High-Pressure Mechanisms in the Complex Forming Reactions of OH with Methanol and Formaldehyde at Low Temperatures
32. 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
33. A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H2 + H3 + → H3 + + H2 Reaction
34. Signature of Roaming Dynamics in the Thermal Decomposition of Ethyl Nitrite: Chirped Pulse Rotational Spectroscopy and Kinetic Modeling
35. VTST and RPMD kinetics study of the nine-body X + C2H6 (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces.
36. Dynamics of H + HeH+(v = 0, j = 0) → H2+ + He: Insight on the Possible Complex-Forming Behavior of the Reaction.
37. Low temperature rates for key steps of interstellar gas-phase water formation
38. A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H2 + H3+ → H3+ + H2 Reaction
39. Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods
40. A combined theoretical and experimental investigation of the kinetics and dynamics of the O(1D) + D2 reaction at low temperature
41. The low temperature D+ + H2 → HD + H+ reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study
42. Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3.
43. Efficient numerical method for locating Feshbach resonances of ultracold molecules in external fields.
44. Bimolecular reaction rates from ring polymer molecular dynamics.
45. 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.
46. 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.
47. 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))
48. 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
49. Low-Temperature Experimental and Theoretical Rate Constants for the O(1D) + H2 Reaction
50. SCOPA and META-SCOPA: software for the analysis and aggregation of genome-wide association studies of multiple correlated phenotypes
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