M
Mark E. Tuckerman
Researcher at New York University
Publications - 240
Citations - 30657
Mark E. Tuckerman is an academic researcher from New York University. The author has contributed to research in topics: Hydrogen bond & Ab initio quantum chemistry methods. The author has an hindex of 71, co-authored 216 publications receiving 26348 citations. Previous affiliations of Mark E. Tuckerman include New York University Shanghai & East China Normal University.
Papers
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Nosé-Hoover chains : the canonical ensemble via continuous dynamics
TL;DR: In this paper, a modification of the Nose-Hoover dynamics is proposed which includes not a single thermostat variable but a chain of variables, Nose chains, which gives the canonical distribution where the simple formalism fails.
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Reversible multiple time scale molecular dynamics
TL;DR: It is shown how the new RESPA methods are related to predictor–corrector integrators and how these methods can be used to accelerate the integration of the equations of motion of systems with Nose thermostats.
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Explicit reversible integrators for extended systems dynamics
TL;DR: Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensembles.
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The nature of the hydrated excess proton in water
TL;DR: In this article, the authors used ab initio path integral simulations to address the question that the hydrated proton forms a fluxional defect in the hydrogen-bonded network, with both H9O4+ and H5O2+ occurring only in the sense of "limiting" or "ideal" structures.
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Deep Eutectic Solvents: A Review of Fundamentals and Applications.
Benworth Hansen,Stephanie Spittle,Brian Chen,Derrick Poe,Yong Zhang,Jeffrey M. Klein,Alexandre Horton,Laxmi Adhikari,Tamar Zelovich,Brian W. Doherty,Burcu Gurkan,Edward J. Maginn,Arthur J. Ragauskas,Mark Dadmun,Thomas A. Zawodzinski,Gary A. Baker,Mark E. Tuckerman,Robert F. Savinell,Joshua Sangoro +18 more
TL;DR: A detailed review of the current literature reveals the lack of predictive understanding of the microscopic mechanisms that govern the structure-property relationships in deep eutectic solvents, and highlights recent research efforts to elucidate the next steps needed to develop a fundamental framework needed for a deeper understanding.