Nancy Makri

1986 …2018
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propagation Physics & Astronomy
baths Physics & Astronomy
Trajectories Chemical Compounds
trajectories Physics & Astronomy
methodology Physics & Astronomy
Hamiltonians Chemical Compounds
approximation Physics & Astronomy
Data storage equipment Chemical Compounds

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Research Output 1986 2018

Communication: Modular path integral: Quantum dynamics via sequential necklace linking

Makri, N. Mar 14 2018 In : Journal of Chemical Physics. 148, 10, 101101

Research output: Contribution to journalArticle

communication
Molecules
Communication
Stretching
Atoms

Direct determination of discrete harmonic bath parameters from molecular dynamics simulations

Walters, P. L., Allen, T. C. & Makri, N. Jan 15 2017 In : Journal of Computational Chemistry. 38, 2, p. 110-115 6 p.

Research output: Contribution to journalArticle

Spectral density
Molecular Dynamics Simulation
Molecular dynamics
Harmonic
Spectral Density
baths
Data storage equipment
Decomposition
decomposition
enumeration

Non-equilibrium reactive flux: A unified framework for slow and fast reaction kinetics

Bose, A. & Makri, N. Oct 21 2017 In : Journal of Chemical Physics. 147, 15, 152723

Research output: Contribution to journalArticle

Reaction kinetics
reaction kinetics
Fluxes
plateaus
Reaction rates

Application to large systems: General discussion

Althorpe, S. , Angulo, G. , Astumian, R. D. , Beniwal, V. , Bolhuis, P. G. , Brandão, J. , Ellis, J. , Fang, W. , Glowacki, D. R. , Hammes-Schiffer, S. , Hele, T. J. H. , Jónsson, H. , Lelièvre, T. , Makri, N. , Manolopoulos, D. , Mebel, A. M. , Menzl, G. , Miller, T. F. , Parrinello, M. , Piaggi, P. M. & 7 others Pollak, E., Roy Chowdhury, P., Sanz, E., Shalashilin, D., Skúlason, E., Spezia, R. & Taraphder, S. Jan 1 2016 In : Faraday Discussions. 195, p. 671-698 28 p.

Research output: Contribution to journalComment/debate