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• 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., 2016, In: Faraday Discussions. 195, p. 671-698 28 p.

  Research output: Contribution to journal › Comment/debate › peer-review

• 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., 2016, In: Faraday Discussions. 195, p. 139-169 31 p.

  Research output: Contribution to journal › Comment/debate › peer-review

• 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 journal › Comment/debate › peer-review

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

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

  Research output: Contribution to journal › Article › peer-review

  • Phonons
  • Hamiltonians
  • Decomposition
  • Trajectories
  • Data storage equipment

• 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 journal › Article › peer-review

  • Spectral density
  • coefficients
  • Molecular dynamics
  • Embedded systems
  • baths
• 2020

  All-Mode Quantum-Classical Path Integral Simulation of Bacteriochlorophyll Dimer Exciton-Vibration Dynamics

  Bose, A. & Makri, N., Jun 18 2020, In: Journal of Physical Chemistry B. 124, 24, p. 5028-5038 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Excitons
  • Bacteriochlorophylls
  • Dimers
  • dimers
  • Bosons

• Small Matrix Path Integral for System-Bath Dynamics

  Makri, N., Jul 14 2020, In: Journal of Chemical Theory and Computation. 16, 7, p. 4038-4049 12 p.

  Research output: Contribution to journal › Article › peer-review

  • baths
  • matrices
  • decomposition
  • Decomposition
  • multiplication
• 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 journal › Article › peer-review

  • Molecules
  • Excitons
  • communication
  • Stretching
  • Atoms

• 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 journal › Article › peer-review

  • methodology
  • Monomers
  • Molecules
  • files
  • Decomposition
• 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 journal › Article › peer-review

  • Reaction kinetics
  • reaction kinetics
  • Fluxes
  • plateaus
  • Reaction rates
• 2016

  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 journal › Comment/debate › peer-review
• 2020

  Small matrix disentanglement of the path integral: Overcoming the exponential tensor scaling with memory length

  Makri, N., Jan 31 2020, In: Journal of Chemical Physics. 152, 4, 041104.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Tensors
  • tensors
  • scaling
  • Data storage equipment
  • matrices
• 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 journal › Article › peer-review

  • baths
  • Data storage equipment
  • Decomposition
  • decomposition
  • enumeration
• 2020

  Efficient matrix factorisation of the modular path integral for extended systems

  Kundu, S. & Makri, N., 2020, (Accepted/In press) In: Molecular Physics.

  Research output: Contribution to journal › Article › peer-review

  • factorization
  • Factorization
  • Hydrocarbons
  • Fourier Analysis
  • Vibration
• 2016

  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 journal › Article › peer-review

  • trajectories
  • Trajectories
  • Data storage equipment
  • costs
  • intervals
• 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 journal › Article › peer-review

  • Cartesian coordinates
  • trajectories
  • Trajectories
  • Potential energy surfaces
  • Vibrational spectra
• 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 journal › Article › peer-review

  • Molecular Dynamics Simulation
  • Spectral density
  • Molecular dynamics
  • Harmonic
  • Spectral Density
• 2020

  Modular path integral for finite-temperature dynamics of extended systems with intramolecular vibrations

  Kundu, S. & Makri, N., Jul 28 2020, In: Journal of Chemical Physics. 153, 4, 044124.

  Research output: Contribution to journal › Article › peer-review

  • perylene bisimide
  • vibration
  • Wave functions
  • harmonics
  • Temperature

• Real-Time Path Integral Simulation of Exciton-Vibration Dynamics in Light-Harvesting Bacteriochlorophyll Aggregates

  Kundu, S. & Makri, N., Oct 15 2020, In: Journal of Physical Chemistry Letters. 11, 20, p. 8783-8789 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Excitons
  • Bacteriochlorophylls
  • Excitation energy
  • excitons
  • vibration

• Recovery of Purity in Dissipative Tunneling Dynamics

  Chatterjee, S. & Makri, N., Oct 15 2020, In: Journal of Physical Chemistry Letters. 11, 20, p. 8592-8596 5 p.

  Research output: Contribution to journal › Article › peer-review

  • purity
  • recovery
  • Recovery
  • Temperature
  • baths