26 results on '"Tuckerman, Mark E."'
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2. Constrained isothermal-isobaric molecular dynamics with full atomic virial
3. Calculating vibrational energy relaxation rates from classical molecular dynamics simulations: quantum correction factors for processes involving vibration-vibration energy transfer
4. A model for studying drying at hydrophobic interfaces: structural and thermodynamic properties
5. On the mean field treatment of attractive interactions in nonuniform simple fluids
6. Point defects in hard-sphere crystals
7. Influence of solvation environment on excited state avoided crossings and photodissociation dynamics
8. Protonic defects in hydrogen bonded liquids: structure and dynamics in ammonia and comparison with water
9. Enhanced conformational sampling of peptides via reduced side-chain and solvent masses
10. Proton transport in triflic acid hydrates studied via path integral Car-Parrinello molecular dynamics
11. Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformations
12. Molecular dynamics simulations of aqueous solutions of ethanolamines
13. Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions
14. Mapping the backbone dihedral free-energy surfaces in small peptides in solution using adiabatic free-energy dynamics
15. Ab initio molecular dynamics investigation of the concentration dependence of charged defect transport in basic solutions via calculation of the infrared spectrum
16. Advanced Potential Energy Surfaces for Molecular Simulation.
17. Understanding modern molecular dynamics: techniques and applications
18. Ab InitioMolecular Dynamics Study of the AqueousHOO–Ion.
19. How AccuratelyDo Current Force Fields Predict Experimental Peptide Conformations?An Adiabatic Free Energy Dynamics Study.
20. Quantum nuclear ab initio molecular dynamics study of water wires
21. Enhanced Conformational Sampling of Peptides via Reduced Side-Chain and Solvent Masses.
22. Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline.
23. Comparison of the Performance of Machine Learning Models in Representing High-Dimensional Free Energy Surfaces and Generating Observables.
24. Ab initio molecular dynamics study of the aqueous HOO(-) ion.
25. How accurately do current force fields predict experimental peptide conformations? An adiabatic free energy dynamics study.
26. First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glass.
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