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90 results on '"William L. Hase"'

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1. Direct Dynamics Simulations of the 3CH2 + 3O2 Reaction at High Temperature

2. Mechanism and kinetics for the reaction of methyl peroxy radical with O2

3. Nonstatistical Reaction Dynamics

4. Comparison of Exponential and Biexponential Models of the Unimolecular Decomposition Probability for the Hinshelwood–Lindemann Mechanism

5. Direct Dynamics Simulations of the CH2 + O2 Reaction on the Ground- and Excited-State Singlet Surfaces

6. Unimolecular Rate Constants versus Energy and Pressure as a Convolution of Unimolecular Lifetime and Collisional Deactivation Probabilities. Analyses of Intrinsic Non-RRKM Dynamics

7. Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

8. Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation

9. Effects of vibrational and rotational energies on the lifetime of the pre-reaction complex for the F−+ CH3I SN2 reaction

10. Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios

11. Effect of microsolvation on the OH−(H2O)n+ CH3I rate constant. comparison of experiment and calculations for OH−(H2O)2+ CH3I

12. Direct dynamics simulations of the unimolecular dissociation of dioxetane: Probing the non-RRKM dynamics

13. Determination of the Temperature-Dependent OH− (H2O) + CH3I Rate Constant by Experiment and Simulation

14. Chemical Dynamics Simulations of Benzene Dimer Dissociation

15. Identification of Atomic-Level Mechanisms for Gas-Phase X– + CH3Y SN2 Reactions by Combined Experiments and Simulations

16. Is CH3NC isomerization an intrinsic non-RRKM unimolecular reaction?

17. Temperature Dependence of the OH– + CH3I Reaction Kinetics. Experimental and Simulation Studies and Atomic-Level Dynamics

18. Use of Direct Dynamics Simulations to Determine Unimolecular Reaction Paths and Arrhenius Parameters for Large Molecules

19. Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics

20. Size Effects on the Kinetics of Heat Transfer from a Nanoscale Diamond Particle to a Diamond Surface

21. Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales

22. Dynamics of the F(-) + CH3I → HF + CH2I(-) Proton Transfer Reaction

23. Chemical dynamics simulations of the monohydrated OH(-)(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experiment

24. Dynamics of Na(+)(Benzene) + Benzene Association and Ensuing Na(+)(Benzene)2* Dissociation

25. Energy and temperature dependent dissociation of the Na(+)(benzene)1,2 clusters: importance of anharmonicity

26. Central barrier recrossing dynamics of the Cl−+CD3Cl SN2 reaction

27. Dynamics and Kinetics of Heat Transfer at the Interface of Model Diamond {111} Nanosurfaces

28. Relationship between Mode Specific and Thermal Unimolecular Rate Constants for HOCl → OH + Cl Dissociation

29. Anharmonic Semiclassical Variational Transition-State Theory Rate Constant Model for H Atom Association with Different Sites on the Diamond {111} Surface

30. Fitting classical microcanonical unimolecular rate constants to a modified RRK expression: Anharmonic and variational effects

31. Trajectory Studies of SN2 Nucleophilic Substitution. 7. F- + CH3Cl → FCH3 + Cl

32. Direct Dynamics Quasiclassical Trajectory Study of the Thermal Stereomutations of Cyclopropane

34. Linear Free Energy of Activation Relationship for Barrierless Association Reactions

35. Kinetics of F- + CH3Cl SN2 Nucleophilic Substitution

36. Temperature Dependence of the Rate Constants and Branching Ratios for the Reactions of Cl-(D2O)1-3 with CH3Br and Thermal Dissociation Rates for Cl-(CH3Br)

37. Quantum dynamical study of the Cl-+CH3Br SN2 reaction

38. CHAPTER 20. Computation of Intrinsic RRKM and Non-RRKM Unimolecular Rate Constants

39. Quasiclassical trajectory calculations for the OH(X 2Π) and OD(X 2Π)+HBr reactions: Energy partitioning and rate constants

40. Reaction path Hamiltonian analysis of the dynamics for Cl− + CH3Br → ClCH3 + Br− SN2 nucleophilic substitution

41. Direct Dynamics Simulation of the Lifetime of Trimethylene

42. Comparison of ab Initio and Empirical Potentials for H-Atom Association with Diamond Surfaces

45. Unimolecular dynamics of Cl−...CH3Cl intermolecular complexes formed by Cl−+CH3Cl association

46. Direct dynamics simulation of dioxetane formation and decomposition via the singlet ·O-O-CH2-CH2· biradical: non-RRKM dynamics

47. Collision Induced Dissociation of Doubly-charged Ions : Coulomb Explosion vs Neutral Loss in [Ca(urea)]2+ Gas Phase Unimolecular Reactivity via Chemical Dynamics Simulations

48. Chemical dynamics simulations of X- + CH3Y → XCH3 + Y- gas-phase S(N)2 nucleophilic substitution reactions. Nonstatistical dynamics and nontraditional reaction mechanisms

49. A Model Multidimensional Analytic Potential Energy Function for the Cl- + CH3Br .fwdarw. ClCH3 + Br- Reaction

50. Comparison of canonical variational transition state theory rate constants for hydrogen atom association with alkyl radicals and with the (111) surface of diamond

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