41 results on '"Peters, Baron"'
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2. Broken bond models, magic-sized clusters, and nucleation theory in nanoparticle synthesis
3. Free Energy Barriers for Anti-Freeze Protein Engulfment in Ice: Effects of Supercooling, Footprint Size, and Spatial Separation
4. Oriented attachment kinetics for rod-like particles at a flat surface: Buffon’s needle at the nanoscale
5. Kinetic coefficient for ice–water interface from simulated non-equilibrium relaxation at coexistence
6. Mason–Weaver theory: Revised and extended for a semi-infinite domain
7. Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants
8. Diabat method for polymorph free energies: Extension to molecular crystals
9. Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst
10. Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria
11. How fluxional reactants limit the accuracy/efficiency of infrequent metadynamics
12. Solvent reaction coordinate for an SN2 reaction
13. Solid–solid phase equilibria in the NaCl–KCl system
14. The overdamped transmission coefficient: Recovering the true mean first passage time from an inaccurate reaction coordinate
15. Gibbs free-energy differences between polymorphs via a diabat approach
16. NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates
17. Critical length of a one-dimensional nucleus
18. Pre-ordering of interfacial water in the pathway of heterogeneous ice nucleation does not lead to a two-step crystallization mechanism
19. Energetic and entropic components of the Tolman length for mW and TIP4P/2005 water nanodroplets
20. Single atom catalysts on amorphous supports: A quenched disorder perspective
21. Nucleation near the eutectic point in a Potts-lattice gas model
22. Communication: An existence test for dividing surfaces without recrossing
23. Salting out the polar polymorph: Analysis by alchemical solvent transformation
24. Isolated catalyst sites on amorphous supports: A systematic algorithm for understanding heterogeneities in structure and reactivity
25. Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency
26. Transition path sampling for discrete master equations with absorbing states
27. Polymorph specific RMSD local order parameters for molecular crystals and nuclei: α-, β-, and γ-glycine
28. On the coupling between slow diffusion transport and barrier crossing in nucleation
29. Communication: Bubbles, crystals, and laser-induced nucleation
30. A simulation test of the optical Kerr mechanism for laser-induced nucleation
31. Erratum: “Nucleation in a Potts lattice gas model of crystallization from solution” [J. Chem. Phys. 131, 184101 (2009)]
32. Competing nucleation pathways in a mixture of oppositely charged colloids: Out-of-equilibrium nucleation revisited
33. Estimating diffusivity along a reaction coordinate in the high friction limit: Insights on pulse times in laser-induced nucleation
34. Nucleation in a Potts lattice gas model of crystallization from solution
35. Extensions to the likelihood maximization approach for finding reaction coordinates
36. Using the histogram test to quantify reaction coordinate error
37. Obtaining reaction coordinates by likelihood maximization
38. Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates
39. Rate constants from the reaction path Hamiltonian. II. Nonseparable semiclassical transition state theory
40. A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
41. Biasing a transition state search to locate multiple reaction pathways
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