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  • Nancy Makri
2017

Iterative blip-summed path integral for quantum dynamics in strongly dissipative environments

Makri, N., Apr 7 2017, In : Journal of Chemical Physics. 146, 13, 134101.

Research output: Contribution to journalArticle

2016

Non-adiabatic reactions: General discussion

Althorpe, S. C., Ananth, N., Angulo, G., Astumian, R. D., Beniwal, V., Blumberger, J., Bolhuis, P. G., Ensing, B., Glowacki, D. R., Habershon, S., Hammes-Schiffer, S., Hele, T. J. H., Makri, N., Manolopoulos, D. E., McKemmish, L. K., Miller, T. F., Miller, W. H., Mulholland, A. J., Nekipelova, T., Pollak, E. & 5 others, Richardson, J. O., Richter, M., Roy Chowdhury, P., Shalashilin, D. & Szabla, R., 2016, In : Faraday Discussions. 195, p. 311-344 34 p.

Research output: Contribution to journalComment/debate

2019

Quantum-classical path integral with a harmonic treatment of the back-reaction

Wang, F. & Makri, N., May 14 2019, In : Journal of Chemical Physics. 150, 18, 184102.

Research output: Contribution to journalArticle

2018

Wigner Distribution by Adiabatic Switching in Normal Mode or Cartesian Coordinates and Molecular Applications

Bose, A. & Makri, N., Nov 13 2018, In : Journal of Chemical Theory and Computation. 14, 11, p. 5446-5458 13 p.

Research output: Contribution to journalArticle

2019

Coherent State-Based Path Integral Methodology for Computing the Wigner Phase Space Distribution

Bose, A. & Makri, N., May 16 2019, In : Journal of Physical Chemistry A. 123, 19, p. 4284-4294 11 p.

Research output: Contribution to journalArticle

2016

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

2018

Modular path integral methodology for real-time quantum dynamics

Makri, N., Dec 7 2018, In : Journal of Chemical Physics. 149, 21, 214108.

Research output: Contribution to journalArticle

2016

Fundamentals: General discussion

Althorpe, S. C., Beniwal, V., Bolhuis, P. G., Brandão, J., Clary, D. C., Ellis, J., Fang, W., Glowacki, D. R., Hele, T. J. H., Jónsson, H., Kästner, J., Makri, N., Manolopoulos, D. E., McKemmish, L. K., Menzl, G., Miller, T. F., Miller, W. H., Pollak, E., Rampino, S., Richardson, J. O. & 5 others, Richter, M., Roy Chowdhury, P., Shalashilin, D., Tennyson, J. & Welsch, R., Jan 1 2016, In : Faraday Discussions. 195, p. 139-169 31 p.

Research output: Contribution to journalComment/debate

New methods: General discussion

Angulo, G., Astumian, R. D., Beniwal, V., Bolhuis, P. G., Dellago, C., Ellis, J., Ensing, B., Glowacki, D. R., Hammes-Schiffer, S., Kästner, J., Lelièvre, T., Makri, N., Manolopoulos, D., Menzl, G., Miller, T. F., Mulholland, A., Oprzeska-Zingrebe, E. A., Parrinello, M., Pollak, E., Proppe, J. & 12 others, Reiher, M., Richardson, J., Roy Chowdhury, P., Sanz, E., Schütte, C., Shalashilin, D., Szabla, R., Taraphder, S., Tiwari, A., Vanden-Eijnden, E., Vijaykumar, A. & Zinovjev, K., 2016, In : Faraday Discussions. 195, p. 521-556 36 p.

Research output: Contribution to journalComment/debate

2017

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

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

2019

Real-Time Path Integral Methods, Quantum Master Equations, and Classical vs Quantum Memory

Chatterjee, S. & Makri, N., Dec 12 2019, In : Journal of Physical Chemistry B. 123, 49, p. 10470-10482 13 p.

Research output: Contribution to journalArticle

2017

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

2016

Blip-summed quantum-classical path integral with cumulative quantum memory

Makri, N., Jan 1 2016, In : Faraday Discussions. 195, p. 81-92 12 p.

Research output: Contribution to journalArticle

Iterative quantum-classical path integral with dynamically consistent state hopping

Walters, P. L. & Makri, N., Jan 28 2016, In : Journal of Chemical Physics. 144, 4, 044108.

Research output: Contribution to journalArticle

2019

Quasiclassical Correlation Functions from the Wigner Density Using the Stability Matrix

Bose, A. & Makri, N., May 28 2019, In : Journal of Chemical Information and Modeling. 59, 5, p. 2165-2174 10 p.

Research output: Contribution to journalArticle

Modular path integral for discrete systems with non-diagonal couplings

Kundu, S. & Makri, N., Aug 21 2019, In : Journal of Chemical Physics. 151, 7, 074110.

Research output: Contribution to journalArticle

Open Access
2016

Direct Computation of Influence Functional Coefficients from Numerical Correlation Functions

Allen, T. C., Walters, P. L. & Makri, N., Sep 13 2016, In : Journal of Chemical Theory and Computation. 12, 9, p. 4169-4177 9 p.

Research output: Contribution to journalArticle