363 results on '"Tuckerman, Mark E."'
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2. Elaboration of a neural-network interatomic potential for silica glass and melt
3. Functional groups in anion exchange membranes: Insights from Ab initio molecular dynamics
4. Machine learning the Hohenberg-Kohn map for molecular excited states
5. An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions.
6. Machine Learning Classification of Local Environments in Molecular Crystals.
7. Imaginary-time open-chain path-integral approach for two-state time correlation functions and applications in charge transfer.
8. The curse of dimensionality loses its power
9. Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange Membranes.
10. Quantum chemical accuracy from density functional approximations via machine learning
11. Ab initio Molecular Dynamics: Concepts, Recent Developments, and Future Trends
12. An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package.
13. Microswimmers under the spotlight: interplay between agents with different levels of activity.
14. On the Quantum Nature of the Shared Proton in Hydrogen Bonds
15. Locating landmarks on high-dimensional free energy surfaces
16. Microscopic mechanisms of equilibrium melting of a solid
17. First principles molecular dynamics study of proton dynamics and transport in phosphoric acid/imidazole (2:1) system
18. A Green's Function Approach for Determining Surface Induced Broadening and Shifting of Molecular Energy Levels.
19. On the connection between proton transport, structural diffusion, and reorientation of the hydrated hydroxide ion as a function of temperature
20. A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydrates.
21. Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator
22. Hydroxide anion at the air–water interface
23. Endpoint-restricted adiabatic free energy dynamics approach for the exploration of biomolecular conformational equilibria.
24. Molecular dynamics based enhanced sampling of collective variables with very large time steps.
25. From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics.
26. PHASE TRANSFORMATION: Microscopic mechanisms of equilibrium melting of a solid
27. The impact of carbonation on hydroxide diffusion in nano-confined anion exchange membranes.
28. Controlling Hydronium Diffusivity in Model Proton Exchange Membranes.
29. Non-Monotonic Temperature Dependence of Hydroxide Ion Diffusion in Anion Exchange Membranes.
30. Ab initio molecular dynamics with discrete variable representation basis sets: Techniques and application to liquid water
31. Revisiting the structure of (LiCH(sub 3))(sub n) aggregates using Car-Parrinello molecular dynamics
32. First-principles calculation of the (super 17)O NMR parameters of a calcium aluminosilicate glass
33. Hydroxide Diffusion in Functionalized Cylindrical Nanopores as Idealized Models of Anion Exchange Membrane Environments: An Ab Initio Molecular Dynamics Study.
34. The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
35. Constrained isothermal-isobaric molecular dynamics with full atomic virial
36. Calculating vibrational energy relaxation rates from classical molecular dynamics simulations: quantum correction factors for processes involving vibration-vibration energy transfer
37. A model for studying drying at hydrophobic interfaces: structural and thermodynamic properties
38. On the mean field treatment of attractive interactions in nonuniform simple fluids
39. Point defects in hard-sphere crystals
40. Influence of solvation environment on excited state avoided crossings and photodissociation dynamics
41. Protonic defects in hydrogen bonded liquids: structure and dynamics in ammonia and comparison with water
42. Powder diffraction and crystal structure prediction identify four new coumarin polymorphs† †Electronic supplementary information (ESI) available: Crystallographic information files, powder diffraction patterns, lattice constants at 90 K, Hirshfeld surfaces, additional computational details and comparisons. see DOI: 10.1039/c7sc00168a Click here for additional data file. Click here for additional data file
43. Imidacloprid Crystal Polymorphs for Disease Vector Control and Pollinator Protection.
44. Hamiltonian based resonance-free approach for enabling very large time steps in multiple time-scale molecular dynamics.
45. Direct evidence of an anomalous charge transport mechanism in ammonium perchlorate crystal in an ammonia-rich atmosphere from first-principles molecular dynamics
46. Enhanced Sampling Path Integral Methods Using Neural Network Potential Energy Surfaces with Application to Diffusion in Hydrogen Hydrates.
47. The nature of the hydrated excess proton in water
48. Deep Eutectic Solvents: A Review of Fundamentals and Applications.
49. Insights into the Polymorphic Structures and Enantiotropic Layer-Slip Transition in Paracetamol Form III from Enhanced Molecular Dynamics.
50. Hydronium ion diffusion in model proton exchange membranes at low hydration: insights from ab initio molecular dynamics.
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