For a complete list see Google Scholar

partial list of publications:

27. Solving the Wigner Equation for Chemically Relevant Scenarios: Dynamics in 2D

Y Wang, L Simine J. Chem. Phys. 158, 114111 (2023) link

26. Simulations of Disordered Matter in 3D with the Morphological Autoregressive Protocol (MAP): Water

A Madanchi, M Kilgour, F Zysk, TD Kühne, L Simine

arXiv preprint arXiv:2301.04277

25. Diversifying Design of Nucleic Acid Aptamers Using Unsupervised Machine Learning

S Moussa, M Kilgour, C Jans, A Hernandez-Garcia, M Cuperlovic-Culf, ... , 

The Journal of Physical Chemistry B (2022)

24. Biological sequence design with gflownets

M Jain, E Bengio, A Hernandez-Garcia, J Rector-Brooks, BFP Dossou, ..., International Conference on Machine Learning, 9786-9801 (2022)

23. E2EDNA 2.0: Python Pipeline for Simulating DNA Aptamers with Ligands

M Kilgour, T Liu, IS Dementyev, L Simine, Journal of Open Source Software 7 (73), 4182

22. Optical Spectroscopy of Crystal Nucleation One Nucleus at a TimeO Urquidi, J Brazard, N LeMessurier, L Simine, T Adachi, Proceedings of the National Academy of Sciences, 119 (16), e2122990119 (2022)  link

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

M Kilgour, L Simine

Journal of Computational Physics 452, 110885 (2022)

20. Optoelectronic Current through Unbiased Monolayer Amorphous Carbon Nanojunctions

AJ Garzón-Ramírez, N Gastellu, L Simine

The Journal of Physical Chemistry Letters 13, 1057-1062 (2022)

19.Electronic Conduction through Monolayer Amorphous Carbon Nanojunctions

N Gastellu, M Kilgour, L Simine

The Journal of Physical Chemistry Letters 13, 339-344 (2022)  arxiv

18. E2EDNA: Simulation Protocol for DNA Aptamers with Ligands

M Kilgour, T Liu, B Walker, P Ren, L Simine

Journal of Chemical Information and Modeling 61 (9), 4139–4144 (2021) chemrxiv 

17. 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 

16. 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

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)