Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and … B Chen, JJ Potoff, JI Siepmann The Journal of Physical Chemistry B 105 (15), 3093-3104, 2001 | 970 | 2001 |
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 | 586 | 2002 |
Liquid water from first principles: Investigation of different sampling approaches IFW Kuo, CJ Mundy, MJ McGrath, JI Siepmann, J VandeVondele, M Sprik, ... The Journal of Physical Chemistry B 108 (34), 12990-12998, 2004 | 426 | 2004 |
Hydrogen bonding in water B Chen, I Ivanov, ML Klein, M Parrinello Physical Review Letters 91 (21), 215503, 2003 | 407 | 2003 |
Transferable potentials for phase equilibria. 3. Explicit-hydrogen description of normal alkanes B Chen, JI Siepmann The Journal of Physical Chemistry B 103 (25), 5370-5379, 1999 | 380 | 1999 |
Development of polarizable water force fields for phase equilibrium calculations B Chen, J Xing, JI Siepmann The Journal of Physical Chemistry B 104 (10), 2391-2401, 2000 | 302 | 2000 |
Nontoxic membrane‐active antimicrobial arylamide oligomers D Liu, S Choi, B Chen, RJ Doerksen, DJ Clements, JD Winkler, ML Klein, ... Angewandte Chemie International Edition 43 (9), 1158-1162, 2004 | 291 | 2004 |
A novel Monte Carlo algorithm for simulating strongly associating fluids: Applications to water, hydrogen fluoride, and acetic acid B Chen, JI Siepmann The Journal of Physical Chemistry B 104 (36), 8725-8734, 2000 | 211 | 2000 |
Microscopic structure and solvation in dry and wet octanol B Chen, JI Siepmann The Journal of Physical Chemistry B 110 (8), 3555-3563, 2006 | 162 | 2006 |
Improving the Efficiency of the Aggregation− Volume− Bias Monte Carlo Algorithm B Chen, JI Siepmann The Journal of Physical Chemistry B 105 (45), 11275-11282, 2001 | 162 | 2001 |
Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium B Chen, JI Siepmann, KJ Oh, ML Klein The Journal of chemical physics 115 (23), 10903-10913, 2001 | 153 | 2001 |
Structure and Dynamics of the Aqueous Liquid− Vapor Interface: A Comprehensive Particle-Based Simulation Study IFW Kuo, CJ Mundy, BL Eggimann, MJ McGrath, JI Siepmann, B Chen, ... The Journal of Physical Chemistry B 110 (8), 3738-3746, 2006 | 145 | 2006 |
Thermodynamic properties of the williams, opls-aa, and mmff94 all-atom force fields for normal alkanes B Chen, MG Martin, JI Siepmann The Journal of Physical Chemistry B 102 (14), 2578-2586, 1998 | 126 | 1998 |
Direct Gibbs ensemble Monte Carlo simulations for solid− vapor phase equilibria: applications to Lennard− Jonesium and carbon dioxide B Chen, JI Siepmann, ML Klein The Journal of Physical Chemistry B 105 (40), 9840-9848, 2001 | 120 | 2001 |
Solvation Structure and Mobility Mechanism of OH-: A Car−Parrinello Molecular Dynamics Investigation of Alkaline Solutions B Chen, I Ivanov, JM Park, M Parrinello, ML Klein The Journal of Physical Chemistry B 106 (46), 12006-12016, 2002 | 116 | 2002 |
Structural correlations and motifs in liquid water at selected temperatures: Ab initio and empirical model predictions YA Mantz, B Chen, GJ Martyna The Journal of Physical Chemistry B 110 (8), 3540-3554, 2006 | 103 | 2006 |
Vapor− Liquid interfacial properties of mutually saturated water/1-butanol solutions B Chen, JI Siepmann, ML Klein Journal of the American Chemical Society 124 (41), 12232-12237, 2002 | 99 | 2002 |
First-principles study of aqueous hydroxide solutions B Chen, JM Park, I Ivanov, G Tabacchi, ML Klein, M Parrinello Journal of the American Chemical Society 124 (29), 8534-8535, 2002 | 99 | 2002 |
Partitioning of alkane and alcohol solutes between water and (dry or wet) 1-octanol B Chen, JI Siepmann Journal of the American Chemical Society 122 (27), 6464-6467, 2000 | 90 | 2000 |
Adiabatic nuclear and electronic sampling Monte Carlo simulations in the Gibbs ensemble: Application to polarizable force fields for water B Chen, JJ Potoff, JI Siepmann The Journal of Physical Chemistry B 104 (10), 2378-2390, 2000 | 88 | 2000 |