Specialties

Michael L. Klein

Dean, College of Science and Technology
​Laura H. Carnell Professor of Science
Theory/Computation
Office: SERC 704E
Phone: 215-204-1927
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Biography

1964-1968

1964

1961

Selected Awards
Postdoctoral researcher, Italy, UK, USA

Ph.D. University of Bristol, UK

B.S. University of Bristol, UK

Boys - Rahman Prize, Royal Society of Chemistry, United Kingdom. Peter Debye Award in Physical Chemistry, American Chemical Society. CNR Rao Award Chemical Research Society of India. Bernie J Alder CECAM Prize in Computational Science, European Physical Society. Aneesur Rahman Prize for Computational Physics, American Physical Society

Interests

My 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 Publications

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)