Regioselectivity of the Thunbergia alata Δ6-16:0-acyl carrier protein desaturase by molecular dynamics von Baer, Marcel D., Raugei, Simone, Shanklin, John

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Highly stable and self-repairing membrane-mimetic 2D nanomaterials assembled from lipid-like peptoids von Jin, Haibao, Jiao, Fang, Daily, Michael D., Chen, Yulin, Yan, Feng, Ding, Yan-Huai, Zhang, Xin, Robertson, Ellen J., Baer, Marcel D., Chen, Chun-Long

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Simulation and theory of ions at atmospherically relevant aqueous liquid-air interfaces von Tobias, Douglas J, Stern, Abraham C, Baer, Marcel D, Levin, Yan, Mundy, Christopher J

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Toward an Understanding of the Specific Ion Effect Using Density Functional Theory von Baer, Marcel D, Mundy, Christopher J

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Protonation of Serine in Gas and Condensed and Microsolvated States in Aqueous Solution von Johnson, Samantha I, Baer, Marcel D, Raugei, Simone

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Understanding the scale of the single ion free energy: A critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption von Duignan, Timothy T., Baer, Marcel D., Mundy, Christopher J.

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Real single ion solvation free energies with quantum mechanical simulation von Duignan, Timothy T, Baer, Marcel D, Schenter, Gregory K, Mundy, Christopher J

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Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions von Duignan, Timothy T., Baer, Marcel D., Schenter, Gregory K., Mundy, Chistopher J.

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Toward a Unified Picture of the Water Self-Ions at the Air–Water Interface: A Density Functional Theory Perspective von Baer, Marcel D, Kuo, I-Feng W, Tobias, Douglas J, Mundy, Christopher J

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Molecular-level origin of the carboxylate head group response to divalent metal ion complexation at the air–water interface von Denton, Joanna K., Kelleher, Patrick J., Johnson, Mark A., Baer, Marcel D., Kathmann, Shawn M., Mundy, Christopher J., Rudd, Bethany A. Wellen, Allen, Heather C., Choi, Tae Hoon, Jordan, Kenneth D.

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Mass density fluctuations in quantum and classical descriptions of liquid water von Galib, Mirza, Duignan, Timothy T., Misteli, Yannick, Baer, Marcel D., Schenter, Gregory K., Hutter, Jürg, Mundy, Christopher J.

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Visualization of Aluminum Ions at the Mica Water Interface Links Hydrolysis State-to-Surface Potential and Particle Adhesion von Legg, Benjamin A, Baer, Marcel D, Chun, Jaehun, Schenter, Gregory K, Huang, Shifeng, Zhang, Yuanzhong, Min, Younjin, Mundy, Christopher J, De Yoreo, James J

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Reaction Rate Theory in Coordination Number Space: An Application to Ion Solvation von Roy, Santanu, Baer, Marcel D, Mundy, Christopher J, Schenter, Gregory K

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Local Aqueous Solvation Structure Around Ca(2+) During Ca(2+)···Cl(-) Pair Formation von Baer, Marcel D, Mundy, Christopher J

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Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations von Mathias, Gerald, Baer, Marcel D

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Solvent reaction coordinate for an SN2 reaction von Leitold, Christian, Mundy, Christopher J., Baer, Marcel D., Schenter, Gregory K., Peters, Baron

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Self-Assembling and Pore-Forming Peptoids as Antimicrobial Biomaterials von Jian, Tengyue, Wang, Minghui, Hettige, Jeevapani, Li, Yuhao, Wang, Lei, Gao, Ruixuan, Yang, Wenchao, Zheng, Renyu, Zhong, Shengliang, Baer, Marcel D, Noy, Aleksandr, De Yoreo, James J, Cai, Jianfeng, Chen, Chun-Long

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Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory von Roy, Santanu, Schenter, Gregory K, Napoli, Joseph A, Baer, Marcel D, Markland, Thomas E, Mundy, Christopher J

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The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water Interface von Zdrali, Evangelia, Baer, Marcel D, Okur, Halil I, Mundy, Christopher J, Roke, Sylvie

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Polarization- and Azimuth-Resolved Infrared Spectroscopy of Water on TiO2(110): Anisotropy and the Hydrogen-Bonding Network von Kimmel, Greg A, Baer, Marcel, Petrik, Nikolay G, VandeVondele, Joost, Rousseau, Roger, Mundy, Christopher J

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