| Nosé–Hoover chains: The canonical ensemble via continuous dynamics GJ Martyna, ML Klein, M Tuckerman The Journal of chemical physics 97 (4), 2635-2643, 1992 | 5259 | 1992 |
| Reversible multiple time scale molecular dynamics M Tuckerman, BJ Berne, GJ Martyna The Journal of chemical physics 97 (3), 1990-2001, 1992 | 4047 | 1992 |
| Explicit reversible integrators for extended systems dynamics GJ Martyna, ME Tuckerman, DJ Tobias, ML Klein Molecular Physics 87 (5), 1117-1157, 1996 | 2100 | 1996 |
| The nature of the hydrated excess proton in water D Marx, ME Tuckerman, J Hutter, M Parrinello Nature 397 (6720), 601-604, 1999 | 1958 | 1999 |
| Statistical mechanics: theory and molecular simulation ME Tuckerman Oxford university press, 2023 | 1628 | 2023 |
| Deep eutectic solvents: A review of fundamentals and applications BB Hansen, S Spittle, B Chen, D Poe, Y Zhang, JM Klein, A Horton, ... Chemical reviews 121 (3), 1232-1285, 2020 | 1593 | 2020 |
| The nature and transport mechanism of hydrated hydroxide ions in aqueous solution ME Tuckerman, D Marx, M Parrinello Nature 417 (6892), 925-929, 2002 | 1037 | 2002 |
| Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water M Tuckerman, K Laasonen, M Sprik, M Parrinello The Journal of chemical physics 103 (1), 150-161, 1995 | 982 | 1995 |
| On the quantum nature of the shared proton in hydrogen bonds ME Tuckerman, D Marx, ML Klein, M Parrinello Science 275 (5301), 817-820, 1997 | 841 | 1997 |
| A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters GJ Martyna, ME Tuckerman The Journal of chemical physics 110 (6), 2810-2821, 1999 | 762 | 1999 |
| Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH-ions in water M Tuckerman, K Laasonen, M Sprik, M Parrinello The Journal of Physical Chemistry 99 (16), 5749-5752, 1995 | 716 | 1995 |
| Bypassing the Kohn-Sham equations with machine learning F Brockherde, L Vogt, L Li, ME Tuckerman, K Burke, KR Müller Nature communications 8 (1), 872, 2017 | 700 | 2017 |
| A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble ME Tuckerman, J Alejandre, R López-Rendón, AL Jochim, GJ Martyna Journal of Physics A: Mathematical and General 39 (19), 5629, 2006 | 627 | 2006 |
| Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016 | 576 | 2016 |
| Understanding modern molecular dynamics: Techniques and applications ME Tuckerman, GJ Martyna The Journal of Physical Chemistry B 104 (2), 159-178, 2000 | 551 | 2000 |
| Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals ME Tuckerman, BJ Berne, GJ Martyna, ML Klein The Journal of Chemical Physics 99 (4), 2796-2808, 1993 | 546 | 1993 |
| Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton D Marx, A Chandra, ME Tuckerman Chemical reviews 110 (4), 2174-2216, 2010 | 494 | 2010 |
| The mechanism of proton conduction in phosphoric acid L Vilčiauskas, ME Tuckerman, G Bester, SJ Paddison, KD Kreuer Nature chemistry 4 (6), 461-466, 2012 | 491 | 2012 |
| Ab initio molecular dynamics: basic concepts, current trends and novel applications ME Tuckerman Journal of Physics: Condensed Matter 14 (50), R1297, 2002 | 459 | 2002 |
| Efficient and general algorithms for path integral Car–Parrinello molecular dynamics ME Tuckerman, D Marx, ML Klein, M Parrinello The Journal of chemical physics 104 (14), 5579-5588, 1996 | 377 | 1996 |
