Mark Tuckerman

Prof Of Chemistry And Mathematics

1990 …2019
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Molecular dynamics Chemical Compounds
molecular dynamics Physics & Astronomy
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Free energy Chemical Compounds
protons Physics & Astronomy
Water Chemical Compounds
free energy Physics & Astronomy
simulation Physics & Astronomy

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Research Output 1990 2019

Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes

Zelovich, T., Long, Z., Hickner, M., Paddison, S. J., Bae, C. & Tuckerman, M., Feb 28 2019, In : Journal of Physical Chemistry C. 123, 8, p. 4638-4653 16 p.

Research output: Contribution to journalArticle

hydroxides
Anions
Molecular dynamics
Ion exchange
Negative ions

Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration

Albaugh, A., Tuckerman, M. & Head-Gordon, T., Apr 9 2019, In : Journal of Chemical Theory and Computation. 15, 4, p. 2195-2205 11 p.

Research output: Contribution to journalArticle

iteration
self consistent fields
Molecular dynamics
Polarization
Potential energy surfaces

Synthesis of Aromatic Anion Exchange Membranes by Friedel-Crafts Bromoalkylation and Cross-Linking of Polystyrene Block Copolymers

Jeon, J. Y., Park, S., Han, J., Maurya, S., Mohanty, A. D., Tian, D., Saikia, N., Hickner, M. A., Ryu, C. Y., Tuckerman, M., Paddison, S. J., Kim, Y. S. & Bae, C., Mar 12 2019, In : Macromolecules. 52, 5, p. 2139-2147 9 p.

Research output: Contribution to journalArticle

Polystyrenes
Block copolymers
Anions
Ion exchange
Negative ions
sampling
Sampling
Molecular dynamics
Mathematical operators
Trajectories

Endpoint-restricted adiabatic free energy dynamics approach for the exploration of biomolecular conformational equilibria

Cuendet, M. A., Margul, D. T., Schneider, E., Vogt-Maranto, L. & Tuckerman, M., Aug 21 2018, In : Journal of Chemical Physics. 149, 7, 072316.

Research output: Contribution to journalArticle

Free energy
free energy
Conformations
Energy barriers
Isomerization