131 results on '"Tuckerman, Mark E."'
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2. Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange Membranes.
3. A Green's Function Approach for Determining Surface Induced Broadening and Shifting of Molecular Energy Levels.
4. Controlling Hydronium Diffusivity in Model Proton Exchange Membranes.
5. Non-Monotonic Temperature Dependence of Hydroxide Ion Diffusion in Anion Exchange Membranes.
6. Ab initio molecular dynamics with discrete variable representation basis sets: Techniques and application to liquid water
7. Revisiting the structure of (LiCH(sub 3))(sub n) aggregates using Car-Parrinello molecular dynamics
8. First-principles calculation of the (super 17)O NMR parameters of a calcium aluminosilicate glass
9. Hydroxide Diffusion in Functionalized Cylindrical Nanopores as Idealized Models of Anion Exchange Membrane Environments: An Ab Initio Molecular Dynamics Study.
10. Constrained isothermal-isobaric molecular dynamics with full atomic virial
11. Calculating vibrational energy relaxation rates from classical molecular dynamics simulations: quantum correction factors for processes involving vibration-vibration energy transfer
12. A model for studying drying at hydrophobic interfaces: structural and thermodynamic properties
13. On the mean field treatment of attractive interactions in nonuniform simple fluids
14. Point defects in hard-sphere crystals
15. Influence of solvation environment on excited state avoided crossings and photodissociation dynamics
16. Protonic defects in hydrogen bonded liquids: structure and dynamics in ammonia and comparison with water
17. Ab initio molecular dynamics study of crystalline nitric acid trihydrate
18. Imidacloprid Crystal Polymorphs for Disease Vector Control and Pollinator Protection.
19. Deep Eutectic Solvents: A Review of Fundamentals and Applications.
20. Insights into the Polymorphic Structures and Enantiotropic Layer-Slip Transition in Paracetamol Form III from Enhanced Molecular Dynamics.
21. Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies.
22. Generating Cocrystal Polymorphs with Information Entropy Driven by Molecular Dynamics-Based Enhanced Sampling.
23. Elucidating the Proton Transport Pathways in Liquid Imidazole with First-Principles Molecular Dynamics.
24. Mesoscale Simulations of Quaternary Ammonium-Tethered Triblock Copolymers: Effects of the Degree of Functionalization and Styrene Content.
25. Water Layering Affects Hydroxide Diffusion in Functionalized Nanoconfined Environments.
26. Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline.
27. Enhanced conformational sampling of peptides via reduced side-chain and solvent masses
28. Concerted proton-electron transfer to dioxygen in water
29. Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects
30. Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton
31. Proton transport in triflic acid hydrates studied via path integral Car-Parrinello molecular dynamics
32. Ab initio molecular dynamics studies of the liquid-vapor interface of an HCl solution
33. Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformations
34. Free Energy Calculations: Theory and Applications in Chemistry and Biology Springer Series in Chemical Physics, 86
35. Molecular dynamics simulations of aqueous solutions of ethanolamines
36. Unexpected deacetylation mechanism suggested by a density functional theory QM/MM study of histone-deacetylase-like protein
37. Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions
38. Structure and dynamics of OH-(aq)
39. Mapping the backbone dihedral free-energy surfaces in small peptides in solution using adiabatic free-energy dynamics
40. Reaction mechanism of cis-1,3-butadiene addition to the Si(100)-2 X 1 surface
41. Reaction pathway of the [4 + 2] Diels-Alder adduct formation on Si(100)-2x1
42. Advances in Chemical Physics. Volume 123
43. Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics.
44. Melt Crystallization for Paracetamol Polymorphism.
45. Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration.
46. Synthesis of Aromatic Anion Exchange Membranes by Friedel–Crafts Bromoalkylation and Cross-Linking of Polystyrene Block Copolymers.
47. Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes.
48. Ab initio molecular dynamics investigation of the concentration dependence of charged defect transport in basic solutions via calculation of the infrared spectrum
49. Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li+(aq).
50. Mesoscale Simulations of Anion Exchange Membranes Based on Quaternary Ammonium Tethered Triblock Copolymers.
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