21. Electronic Conduction Through Monolayer Amorphous Carbon Nano-Junctions

N Gastellu, M Kilgour, L Simine, submitted to JPC Lett (2021) arxiv

20. E2EDNA: Simulation Protocol for DNA Aptamers with Ligands

M Kilgour, T Liu , B Walker, P Ren, L Simine under review chemrxiv

19. Nanometals Templated by Tobacco Mosaic Virus Coat Protein with Enhanced Catalytic Activity

Y Pan, A Szuchmacher Blum, L Simine, and J Mauzeroll , Applied Catalysis B: Environmental

298, 120540 2021

18. Solving the Wigner Equation with Signed Particles Monte Carlo for Chemically Relevant Potentials

Y Wang and L Simine, J. Chem. Phys. 155, 034109 (2021) chemrxiv

17. Optical Spectroscopy of Crystal Nucleation One Nucleus at a Time

O Urquidi, J Brazard, N LeMessurier, L Simine, T Adachi, submitted to Nature Chemistry

16.Inside the Black Box: A Physical Basis for the Effectiveness of Deep Generative Models of Amorphous Materials,

M Kilgour and L Simine, under review JCP 2020 chemrxiv

15. Generating Multiscale Amorphous Molecular Structures Using Deep Learning: A Study in 2D

M Kilgour, N Gastellu, D Y T Hui, Y Bengio, and L Simine, J. Phys. Chem. Lett. 2020, 11, XXX, 8532–853 pdf PDF

--------------------- pre-McGill publications ------

14. Predicting optical spectra for optoelectronic polymers using coarse-grained models and recurrent neural networks

L Simine, T Allen, and P Rossky, accepted to PNAS (2020)

13. Electronic noise due to temperature difference in atomic-scale junctions

O Shein Lumbroso, L Simine, A Nitzan, D Segal, and O Tal, Nature 562, 240 (2018)

12. Fluorescent proteins detect host structural rearrangements via electrostatic mechanism.

L Simine, H Lammert, L Sun, J N Onuchic, P J Rossky, J. Am. Chem. Soc. Comm., 140 (4), 1203 (2018) pdf

11. Direct observation of substituted polythiophene planarisation via side-chain alignment.

D Raithel, L Simine, S Pickel, K Schötz, F Panzer, S Baderschneider, D Schiefer, R Lohwasser, J Köhler, M Thelakkat, M Sommer, A Köhler, PJ Rossky, R Hildner, PNAS, 115 (11) 2699 (2018) pdf

10. Relating Chromophoric and Structural Disorder in Conjugated Polymers.

L Simine, PJ Rossky The Journal of Physical Chemistry Letters 8 (8), 1752-1756 (2017)

9. Can the Seebeck Coefficient Identify Quantum Interference in Molecular Conduction?

L Simine, W-J Chen, and D Segal, The Journal of Physical Chemistry C 119 (22), 12097-12108 (2015)

8. Electron transport in nanoscale junctions with local anharmonic modes.

L Simine and D Segal, The Journal of Chemical Physics 141, 014704 (2014)

7. Landau-Zener transitions mediated by an environment: population transfer and energy dissipation.

A Dodin, S Garmon, L Simine, and D Segal, The Journal of Chemical Physics 140, 124709 (2014)

6. Path-integral simulations with fermionic and bosonic reservoirs: Transport and dissipation in molecular electronic junctions.

L Simine and D Segal, The Journal of Chemical Physics 138, 214111 (2013)

5. Amplification of non‐Markovian decay due to bound state absorption into continuum.

S Garmon, T Petrosky, L Simine, D Segal, Fortschritte der Physik 61 (2‐3), 261-275 (2013)

4. Vibrational cooling, heating, and instability in molecular conducting junctions: Full counting statistics analysis.

L Simine and D Segal, Physical Chemistry Chemical Physics 14 (40), 13820-13834 (2012)

3. Quantum fluctuation theorem for heat exchange in the strong coupling regime.

L Nicolin, D Segal, Physical Review B 84 (16), 161414 (2011)

2. Non-equilibrium spin-boson model: Counting statistics and the heat exchange fluctuation theorem.

L Nicolin, D Segal, The Journal of Chemical Physics 135 (16), 164106 (2011)

1. Thermal conductance of the Fermi-Pasta-Ulam chains: Atomic to mesoscopic transition.

L Nicolin, D Segal, Physical Review E (Rapid) 81 (4), 040102 (2010)