Comparison of simple potential functions for simulating liquid water WL Jorgensen, J Chandrasekhar, JD Madura, RW Impey, ML Klein The Journal of chemical physics 79 (2), 926-935, 1983 | 41545 | 1983 |
Constant pressure molecular dynamics algorithms GJ Martyna, DJ Tobias, ML Klein The Journal of chemical physics 101 (5), 4177-4189, 1994 | 5526 | 1994 |
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 | 5402 | 1992 |
Constant pressure molecular dynamics for molecular systems S Nosé, ML Klein Molecular Physics 50 (5), 1055-1076, 1983 | 3426 | 1983 |
Explicit reversible integrators for extended systems dynamics GJ Martyna, ME Tuckerman, DJ Tobias, ML Klein Molecular Physics 87 (5), 1117-1157, 1996 | 2127 | 1996 |
Revolutionizing science and engineering through cyberinfrastructure: Report of the National Science Foundation blue-ribbon advisory panel on cyberinfrastructure DE Atkins National Science Foundation, 2003 | 1185* | 2003 |
Using collective variables to drive molecular dynamics simulations G Fiorin, ML Klein, J Hénin Molecular Physics 111 (22-23), 3345-3362, 2013 | 915 | 2013 |
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional J Sun, RC Remsing, Y Zhang, Z Sun, A Ruzsinszky, H Peng, Z Yang, ... Nature chemistry 8 (9), 831-836, 2016 | 896 | 2016 |
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 | 846 | 1997 |
Self-assembly of Janus dendrimers into uniform dendrimersomes and other complex architectures V Percec, DA Wilson, P Leowanawat, CJ Wilson, AD Hughes, ... Science 328 (5981), 1009-1014, 2010 | 760 | 2010 |
A coarse grain model for phospholipid simulations JC Shelley, MY Shelley, RC Reeder, S Bandyopadhyay, ML Klein The Journal of Physical Chemistry B 105 (19), 4464-4470, 2001 | 651 | 2001 |
Coarse grain models and the computer simulation of soft materials SO Nielsen, CF Lopez, G Srinivas, ML Klein Journal of Physics: Condensed Matter 16 (15), R481, 2004 | 627 | 2004 |
De novo design of antimicrobial polymers, foldamers, and small molecules: from discovery to practical applications GN Tew, RW Scott, ML Klein, WF DeGrado Accounts of chemical research 43 (1), 30-39, 2010 | 621 | 2010 |
From molecules to materials: Current trends and future directions P Alivisatos, PF Barbara, AW Castleman, J Chang, DA Dixon, ML Klein, ... Advanced Materials 10 (16), 1297-1336, 1998 | 621 | 1998 |
A polarizable model for water using distributed charge sites M Sprik, ML Klein The Journal of Chemical Physics 89 (12), 7556-7560, 1988 | 604 | 1988 |
De novo design of biomimetic antimicrobial polymers GN Tew, D Liu, B Chen, RJ Doerksen, J Kaplan, PJ Carroll, ML Klein, ... Proceedings of the National Academy of Sciences 99 (8), 5110-5114, 2002 | 579 | 2002 |
Molecular model for aqueous ferrous–ferric electron transfer RA Kuharski, JS Bader, D Chandler, M Sprik, ML Klein, RW Impey The Journal of chemical physics 89 (5), 3248-3257, 1988 | 575 | 1988 |
Simulation of a monolayer of alkyl thiol chains J Hautman, ML Klein The Journal of Chemical Physics 91 (8), 4994-5001, 1989 | 559 | 1989 |
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 | 544 | 1993 |
Rare gas solids ML Klein, JA Venables (No Title), 1976 | 535* | 1976 |