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
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)