Specialties
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Biography
InterestsMy research group use theoretical and computational methods to study solids, liquids and assemblies of macromolecules, including those relevant to living organisms. Over the past five decades we have developed methodologies and carried out simulations to understand the dynamical behavior of solids and liquids, the structure of water and organic solutions, the phase behavior of surfactants and biological lipids, and the dynamics of proteins and other biological macromolecules.
Select PublicationsPolymer nucleation under high-drving force, long-chain conditions: Heat release and the separation of time scales
KW Hall, S Percec, ML Klein The Journal of Chemical Physics 150 (11): 114901 (2019) Aggregation of poly(p-phenylene terephthalamide) chains: Emergence of fiber defects S Mogurampelly, CM MacDermaid, S Percec, ML Klein, G Fiorin Physical Review Materials 3 (1): 015602 (2019) Exponential Scaling of Water Exchange Rates with Ion Interaction Strength from the Perspective of Dynamic Facilitation Theory RC Remsing, ML Klein The Journal of Physical Chemistry A 123 (5): 1077-1084 (2019) A hypothetical molecular mechanism for TRPV1 activation that invokes rotation of an S6 asparagine MA Kasimova, AT Yazici, Y Yudin, D Granata, ML Klein, T Rohacs, V Carnevale The Journal of General Physiology 150 (11): 1554-1566 (2018) Mechanically Strong Polymer Sheets from Aligned Ultrahigh-Molecular-Weight Polyethylene Nanocomposites Z Zhang, S Mogurampelly, S Percec, Y Hu, G Fiorin, ML Klein, S Ren The Journal of Physical Chemistry Letters 9 (10): 2652-2658 (2018) Light-induced dilation in nanosheets of charge-transfer complexes Z Zhang, RC Remsing, H Chakraborty, W Gao, G Yuan, ML Klein, S Ren Proceedings of the National Academy of Sciences 115 (15): 3776-3781 (2018) Electron-hole theory of the effect of quantum nuclei on the X-ray absorption spectra of liquid water Z Sun, L Zheng, M Chen, ML Klein, F Paesani, X Wu Physical Review Letters 121 (13): 137401 (2018) Ab initio theory and modeling of water M Chen, HY Ko, RC Remsing, MFC Andrade, B Santra, Z Sun, A Selloni, R Car, ML Klein, JP Perdew, X Wu Proceedings of the National Academy of Sciences 114 (41): 10846-10851 (2017) A Free‐Standing Molecular Spin–Charge Converter for Ubiquitous Magnetic‐Energy Harvesting and Sensing B Xu, H Chakraborty, RC Remsing, ML Klein, S Ren Advanced Materials 29 (8) (2017) Understanding the self-assembly of amino ester-based benzene-1, 3, 5-tricarboxamides using molecular dynamics simulations KK Bejagam, RC Remsing, ML Klein, S Balasubramanian Physical Chemistry Chemical Physics 19 (1): 258-266 (2017) Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction Q Kang, L Vernisse, RC Remsing, AC Thenuwara, SL Shumlas, IG McKendry, ML Klein, E Borguet, MJ Zdilla, DR Strongin Journal of the American Chemical Society 139 (5): 1863-1870 (2017) Self-interrupted synthesis of sterically hindered aliphatic polyamide dendrimers D Jishkariani, CM MacDermaid, YN Timsina, S Grama, SS Gillani, M Divar, Srujana S Yadavalli, R-O Moussodia, P Leowanawat, AM Berrios Camacho, R Walter, M Goulian, ML Klein, V Percec Proceedings of the National Academy of Sciences 114 (12): E2275-E2284 (2017) Janus dendrimersomes coassembled from fluorinated, hydrogenated, and hybrid Janus dendrimers as models for cell fusion and fission Q Xiao, SE Sherman, SE Wilner, X Zhou, C Dazen, T Baumgart, EH Reed, DA Hammer, W Shinoda, ML Klein, V Percec Proceedings of the National Academy of Sciences 114 (34): E7045-E7053 (2017) |
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