Publications

Guorui Cai, Hongpeng Gao, Mingqian Li, Varun Gupta, John Holoubek, Tod Pascal, Ping Liu, Zheng Chen (2024). Partially Ion‐Paired Solvation Structure Design for Lithium‐Sulfur Batteries under Extreme Operating Conditions. Angewandte Chemie International Edition.

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Shane W. Devlin, Sasawat Jamnuch, Qiang Xu, Amanda A. Chen, Jin Qian, Tod Pascal, Richard J. Saykally (2023). Agglomeration Drives the Reversed Fractionation of Aqueous Carbonate and Bicarbonate at the Air–Water Interface. Journal of the American Chemical Society.

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John Holoubek, Kunpeng Yu, Junlin Wu, Shen Wang, Mingqian Li, Hongpeng Gao, Zeyu Hui, Gayea Hyun, Yijie Yin, Anthony U. Mu, Kangwoon Kim, Alex Liu, Sicen Yu, Tod Pascal, Ping Liu, Zheng Chen (2023). Toward a quantitative interfacial description of solvation for Li metal battery operation under extreme conditions. Proceedings of the National Academy of Sciences.

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John Holoubek, Haodong Liu, Qizhang Yan, Zhaohui Wu, Bao Qiu, Minghao Zhang, Sicen Yu, Shen Wang, Jianbin Zhou, Tod Pascal, Jian Luo, Zhaoping Liu, Ying Shirley Meng, Ping Liu (2023). Locally Saturated Ether-Based Electrolytes With Oxidative Stability For Li Metal Batteries Based on Li-Rich Cathodes. ACS Applied Materials & Interfaces.

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Wonjun Yim, Maurice Retout, Amanda A. Chen, Chuxuan Ling, Lubna Amer, Zhicheng Jin, Yu-Ci Chang, Saul Chavez, Karen Barrios, Benjamin Lam, Zhi Li, Jiajing Zhou, Lingyan Shi, Tod Pascal, Jesse V. Jokerst (2023). Goldilocks Energy Minimum: Peptide-Based Reversible Aggregation and Biosensing. ACS Applied Materials & Interfaces.

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Guorui Cai, Amanda A. Chen, Sharon Lin, Dong Ju Lee, Kunpeng Yu, John Holoubek, Yijie Yin, Anthony U. Mu, Ying Shirley Meng, Ping Liu, Seth M. Cohen, Tod Pascal, Zheng Chen (2023). Unravelling Ultrafast Li Ion Transport in Functionalized Metal–Organic Framework-Based Battery Electrolytes. Nano Letters.

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Clarisse Woodahl, Sasawat Jamnuch, Angelique Amado, Can B. Uzundal, Emma Berger, Paul Manset, Yisi Zhu, Yan Li, Dillon D. Fong, Justin G. Connell, Yasuyuki Hirata, Yuya Kubota, Shigeki Owada, Kensuke Tono, Makina Yabashi, Suzanne G. E. te Velthuis, Sanja Tepavcevic, Iwao Matsuda, Walter S. Drisdell, Craig P. Schwartz, John W. Freeland, Tod Pascal, Alfred Zong, Michael Zuerch (2023). Probing lithium mobility at a solid electrolyte surface. Nature Materials.

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Sasawat Jamnuch, Tod Pascal (2023). Electronic signatures of Lorentzian dynamics and charge fluctuations in lithiated graphite structures. Nature Communications.

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Khagesh Kumar, Sasawat Jamnuch, Leily Majidi, Saurabh Misal, Alireza Ahmadiparidari, Michael A. Dato, George E. Sterbinsky, Tianpin Wu, Amin Salehi-Khojin, Tod Pascal, Jordi Cabana (2023). Active States During the Reduction of CO₂ by a MoS₂ Electrocatalyst. The Journal of Physical Chemistry Letters.

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Andrew T. Kleinschmidt, Alexander X. Chen, Robert S. Ramji, Tod Pascal, Darren J. Lipomi (2023). Decoupling Planarizing and Steric Energetics to Accurately Model the Rigidity of π-Conjugated Polymers. The Journal of Physical Chemistry B.

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Pedram Abbasi, Nozomi Shirato, Rishi E. Kumar, Isabel V. Albelo, Matthew R. Barone, Deniz N. Cakan, Ma. de la Paz Cruz-Jáuregui, Sarah Wieghold, Darrell G. Schlom, Volker Rose, Tod Pascal, David P. Fenning (2023). Nanoscale Surface Structure of Nanometer-Thick Ferroelectric BaTiO₃ Films Revealed by Synchrotron X-ray Scanning Tunneling Microscopy: Implications for Catalytic Adsorption Reactions . ACS Applied Nano Materials.

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Pedram Abbasi, David P. Fenning, Tod Pascal (2023). Investigation of local distortion effects on X-ray absorption of ferroelectric perovskites from first principles simulations. Nanoscale.

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Tarun Maity, Mounika Gosika, Tod Pascal, Prabal K. Maiti (2022). Molecular Insights Into the Physics of Poly(amidoamine)-Dendrimer-Based Supercapacitors. Physical Review Applied.

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Lars Hoffmann, Sasawat Jamnuch, Craig P. Schwartz, Tobias Helk, Sumana L. Raj, Hikaru Mizuno, Riccardo Mincigrucci, Laura Foglia, Emiliano Principi, Richard J. Saykally, Walter S. Drisdell, Shervin Fatehi, Tod Pascal, Michael Zuerch (2022). Saturable Absorption of Free-Electron Laser Radiation by Graphite near the Carbon K-Edge. The Journal of Physical Chemistry Letters.

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Andrew T. Kleinschmidt, Alexander X. Chen, Tod Pascal, Darren J. Lipomi (2022). Computational Modeling of Molecular Mechanics for the Experimentally Inclined. Chemistry of Materials.

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Yufei Wang, Amanda A. Chen, Krista P. Balto, Yu Xie, Joshua S. Figueroa, Tod Pascal, Andrea R. Tao (2022). Curvature-Selective Nanocrystal Surface Ligation Using Sterically-Encumbered Metal-Coordinating Ligands. ACS Nano.

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Guorui Cai, John Holoubek, Mingqian Li, Hongpeng Gao, Yijie Yin, Sicen Yu, Haodong Liu, Tod Pascal, Ping Liu, Zheng Chen (2022). Solvent selection criteria for temperature-resilient lithium–sulfur batteries. Proceedings of the National Academy of Sciences.

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John Holoubek, Artem Baskin, John W. Lawson, Hridayanand Khemchandani, Tod Pascal, Ping Liu, Zheng Chen (2022). Predicting the Ion Desolvation Pathway of Lithium Electrolytes and Their Dependence on Chemistry and Temperature. The Journal of Physical Chemistry Letters.

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Pedram Abbasi, Matthew R. Barone, Ma. de la Paz Cruz-Jáuregui, Duilio Valdespino-Padilla, Hanjong Paik, Taewoo Kim, Lior Kornblum, Darrell G. Schlom, Tod Pascal, David P. Fenning (2022). Ferroelectric Modulation of Surface Electronic States in BaTiO₃ for Enhanced Hydrogen Evolution Activity. Nano Letters.

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John Holoubek, Qizhang Yan, Haodong Liu, Emma J. Hopkins, Zhaohui Wu, Sicen Yu, Jian Luo, Tod Pascal, Zheng Chen, Ping Liu (2022). Oxidative Stabilization of Dilute Ether Electrolytes via Anion Modification. ACS Energy Letters.

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Xin Wen, Sen Wang, Robert Ramji, Luke O. Butler, Yelena Bagdagulyan, Audrey Kishishita, James A. Golen, Arnold L. Rheingold, Soo-Kyung Kim, William A. Goddard, Tod Pascal (2022). Complete inhibition of a polyol nucleation by a micromolar biopolymer additive. Cell Reports Physical Science.

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John Holoubek, Kangwoon Kim, Yijie Yin, Zhaohui Wu, Haodong Liu, Mingqian Li, Amanda Chen, Hongpeng Gao, Guorui Cai, Tod Pascal, Ping Liu, Zheng Chen (2022). Electrolyte design implications of ion-pairing in low-temperature Li metal batteries. Energy & Environmental Science.

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Can B. Uzundal, Sasawat Jamnuch, Emma Berger, Clarisse Woodahl, Paul Manset, Yasuyuki Hirata, Toshihide Sumi, Angelique Amado, Hisazumi Akai, Yuya Kubota, Shigeki Owada, Kensuke Tono, Makina Yabashi, John W. Freeland, Craig P. Schwartz, Walter S. Drisdell, Iwao Matsuda, Tod Pascal, Alfred Zong, Michael Zuerch (2021). Polarization-Resolved Extreme-Ultraviolet Second-Harmonic Generation from LiNbO3. Physical Review Letters.

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Sicen Yu, Xiujun Yue, John Holoubek, Xing Xing, Eric Pan, Tod Pascal, Ping Liu (2021). A low-cost sulfate-based all iron redox flow battery. Journal of Power Sources.

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Tod Pascal, William A. Goddard (2021). Entropic Stabilization of Water at Graphitic Interfaces. The Journal of Physical Chemistry Letters.

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Craig P. Schwartz, Sumana L. Raj, Sasawat Jamnuch, Chris J. Hull, Paolo Miotti, Royce K. Lam, Dennis Nordlund, Can B. Uzundal, Chaitanya Das Pemmaraju, Riccardo Mincigrucci, Laura Foglia, Alberto Simoncig, Marcello Coreno, Claudio Masciovecchio, Luca Giannessi, Luca Poletto, Emiliano Principi, Michael Zuerch, Tod Pascal, Walter S. Drisdell, Richard J. Saykally (2021). Angstrom-Resolved Interfacial Structure in Buried Organic-Inorganic Junctions. Physical Review Letters.

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Jiajing Zhou, Matthew N. Creyer, Amanda Chen, Wonjun Yim, René P. M. Lafleur, Tengyu He, Zhixing Lin, Ming Xu, Pedram Abbasi, Jianfeng Wu, Tod Pascal, Frank Caruso, Jesse V. Jokerst (2021). Stereoselective Growth of Small Molecule Patches on Nanoparticles. Journal of the American Chemical Society.

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Fahmi Bedoui, Andres Jaramillo-Botero, Tod Pascal, William A. Goddard (2021). Focus on the deformation mechanism at the interfacial layer in nano-reinforced polymers: A molecular dynamics study of silica - poly(methyl methacrylate) nano-composite. Mechanics of Materials.

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Emma Berger, Sasawat Jamnuch, Can B. Uzundal, Clarisse Woodahl, Hari Padmanabhan, Angelique Amado, Paul Manset, Yasuyuki Hirata, Yuya Kubota, Shigeki Owada, Kensuke Tono, Makina Yabashi, Cuixiang Wang, Youguo Shi, Venkatraman Gopalan, Craig P. Schwartz, Walter S. Drisdell, Iwao Matsuda, John W. Freeland, Tod Pascal, Michael Zuerch (2021). Extreme Ultraviolet Second Harmonic Generation Spectroscopy in a Polar Metal. Nano Letters.

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Amanda A. Chen, Alexandria Do, Tod Pascal (2021). The phase diagram of carbon dioxide from correlation functions and a many-body potential. The Journal of Chemical Physics.

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Guorui Cai, Yijie Yin, Dawei Xia, Amanda A. Chen, John Holoubek, Jonathan Scharf, Yangyuchen Yang, Ki Hwan Koh, Mingqian Li, Daniel M. Davies, Matthew Mayer, Tae Hee Han, Ying Shirley Meng, Tod Pascal, Zheng Chen (2021). Sub-nanometer confinement enables facile condensation of gas electrolyte for low-temperature batteries. Nature Communications.

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Tobias Helk, Emma Berger, Sasawat Jamnuch, Lars Hoffmann, Adeline Kabacinski, Julien Gautier, Fabien Tissandier, Jean-Philipe Goddet, Hung-Tzu Chang, Juwon Oh, C. Das Pemmaraju, Tod Pascal, Stephane Sebban, Christian Spielmann, Michael Zuerch (2021). Table-top extreme ultraviolet second harmonic generation. Science Advances.

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Mohd Moid, Srikanth Sastry, Chandan Dasgupta, Tod Pascal, Prabal K. Maiti (2021). Dimensionality dependence of the Kauzmann temperature: A case study using bulk and confined water. The Journal of Chemical Physics.

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John Holoubek, Haodong Liu, Zhaohui Wu, Yijie Yin, Xing Xing, Guorui Cai, Sicen Yu, Hongyao Zhou, Tod Pascal, Zheng Chen, Ping Liu (2021). Tailoring electrolyte solvation for Li metal batteries cycled at ultra-low temperature. Nature Energy.

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Haodong Liu, John Holoubek, Hongyao Zhou, Amanda Chen, Naijen Chang, Zhaohui Wu, Sicen Yu, Qizhang Yan, Xing Xing, Yejing Li, Tod Pascal, Ping Liu (2021). Ultrahigh coulombic efficiency electrolyte enables Li||SPAN batteries with superior cycling performance. Materials Today.

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John Holoubek, Mingyu Yu, Sicen Yu, Minqian Li, Zhaohui Wu, Dawei Xia, Pranjal Bhaladhare, Matthew S. Gonzalez, Tod Pascal, Ping Liu, Zheng Chen (2020). An All-Fluorinated Ester Electrolyte for Stable High-Voltage Li Metal Batteries Capable of Ultra-Low-Temperature Operation. ACS Energy Letters.

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C. Hull, S. Raj, R. Lam, T. Katayama, T. Pascal, W.S. Drisdell, R. Saykally, C.P. Schwartz (2019). Early time dynamics of laser-ablated silicon using ultrafast grazing incidence X-ray scattering. Chemical Physics Letters.

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Buddha Ratna Shrestha, Sreekiran Pillai, Adriano Santana, Tod Pascal, Himanshu Mishra (2019). Nuclear Quantum Effects in Hydrophobic Nanoconfinement. The Journal of Physical Chemistry Letters.

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Tod Pascal, Craig P Schwartz, Keith V Lawler, David Prendergast (2019). The purported square ice in bilayer graphene is a nanoscale, monolayer object. The Journal of Chemical Physics.

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Tod Pascal, Craig P. Schwartz, Keith V. Lawler, David Prendergast (2019). The purported square ice in bilayer graphene is a nanoscale, monolayer object. The Journal of Chemical Physics.

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Chiara Gattinoni, Panayiotis Tsaousis, Chanan Euaruksakul, Rachel Price, David A. Duncan, Tod Pascal, David Prendergast, Georg Held, Angelos Michaelides (2019). Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods. Langmuir.

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Cheng Hao Wu, Tod Pascal, Artem Baskin, Huixin Wang, Hai-Tao Fang, Yi-Sheng Liu, Yi-Hsien Lu, Jinghua Guo, David Prendergast, Miquel B. Salmeron (2018). Molecular-Scale Structure of Electrode–Electrolyte Interfaces: The Case of Platinum in Aqueous Sulfuric Acid. Journal of the American Chemical Society.

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Royce K. Lam, Sumana L. Raj, Tod Pascal, C.D. Pemmaraju, Laura Foglia, Alberto Simoncig, Nicola Fabris, Paolo Miotti, Christopher J. Hull, Anthony M. Rizzuto, Jacob W. Smith, Riccardo Mincigrucci, Claudio Masciovecchio, Alessandro Gessini, Giovanni De Ninno, Bruno Diviacco, Eleonore Roussel, Simone Spampinati, Giuseppe Penco, Simone Di Mitri, Mauro Trovò, Miltcho B. Danailov, Steven T. Christensen, Dimosthenis Sokaras, Tsu-Chien Weng, Marcello Coreno, Luca Poletto, Walter S. Drisdell, David Prendergast, Luca Giannessi, Emiliano Principi, Dennis Nordlund, Richard J. Saykally, Craig P. Schwartz (2018). Two-photon absorption of soft X-ray free electron laser radiation by graphite near the carbon K-absorption edge. Chemical Physics Letters.

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In Kim, Tod Pascal, Seong-Jik Park, Mamadou Diallo, William A. Goddard III, Yousung Jung (2018). pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics. Macromolecules.

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Douglas R. Greer, Michael A. Stolberg, Joyjit Kundu, Ryan K. Spencer, Tod Pascal, David Prendergast, Nitash P. Balsara, Ronald N. Zuckermann (2018). Universal Relationship between Molecular Structure and Crystal Structure in Peptoid Polymers and Prevalence of the <i>cis</i> Backbone Conformation. Journal of the American Chemical Society.

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R. K. Lam, S. L. Raj, T. A. Pascal, C. D. Pemmaraju, L. Foglia, A. Simoncig, N. Fabris, P. Miotti, C. J. Hull, A. M. Rizzuto, J. W. Smith, R. Mincigrucci, C. Masciovecchio, A. Gessini, E. Allaria, G. De Ninno, B. Diviacco, E. Roussel, S. Spampinati, G. Penco, S. Di Mitri, M. Trovò, M. Danailov, S. T. Christensen, D. Sokaras, T.-C. Weng, M. Coreno, L. Poletto, W. S. Drisdell, D. Prendergast, L. Giannessi, E. Principi, D. Nordlund, R. J. Saykally, C. P. Schwartz (2018). Soft X-Ray Second Harmonic Generation as an Interfacial Probe. Physical Review Letters.

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Dunyang Rita Wang, Deep B. Shah, Jacqueline A. Maslyn, Whitney S. Loo, Kevin H. Wujcik, Erik J. Nelson, Matthew J. Latimer, Jun Feng, David Prendergast, Tod Pascal, Nitash P. Balsara (2018). Rate Constants of Electrochemical Reactions in a Lithium-Sulfur Cell Determined by Operando X-ray Absorption Spectroscopy. Journal of The Electrochemical Society.

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Longjun Li, Tod Pascal, Justin G. Connell, Frank Y. Fan, Stephen M. Meckler, Lin Ma, Yet-Ming Chiang, David Prendergast, Brett A. Helms (2017). Molecular understanding of polyelectrolyte binders that actively regulate ion transport in sulfur cathodes. Nature Communications.

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Kijeong Kwac, In Kim, Tod Pascal, William A. Goddard, Hyung Gyu Park, Yousung Jung (2017). Multilayer Two-Dimensional Water Structure Confined in MoS₂ . The Journal of Physical Chemistry C.

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Tod Pascal, Irune Villaluenga, Kevin H. Wujcik, Didier Devaux, Xi Jiang, Dunyang Rita Wang, Nitash Balsara, David Prendergast (2017). Liquid Sulfur Impregnation of Microporous Carbon Accelerated by Nanoscale Interfacial Effects. Nano Letters.

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Tod A Pascal, Kevin H. Wujcik, Dunyang Rita Wang, Nitash P. Balsara, David Prendergast (2017). Thermodynamic origins of the solvent-dependent stability of lithium polysulfides from first principles. Physical Chemistry Chemical Physics.

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Kevin H. Wujcik, Dunyang Rita Wang, Tod Pascal, David Prendergast, Nitash P. Balsara (2017). In Situ X-ray Absorption Spectroscopy Studies of Discharge Reactions in a Thick Cathode of a Lithium Sulfur Battery. Journal of The Electrochemical Society.

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Kevin H. Wujcik, Dunyang Rita Wang, Aditya Raghunathan, Melanie Drake, Tod Pascal, David Prendergast, Nitash P. Balsara (2016). Lithium Polysulfide Radical Anions in Ether-Based Solvents. The Journal of Physical Chemistry C.

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Joyjit Kundu, Tod Pascal, David Prendergast, Stephen Whitelam (2016). Selective gas capture via kinetic trapping. Phys. Chem. Chem. Phys..

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Changyi Li, Ashleigh L. Ward, Sean E. Doris, Tod Pascal, David Prendergast, Brett A. Helms (2015). Polysulfide-Blocking Microporous Polymer Membrane Tailored for Hybrid Li-Sulfur Flow Batteries. Nano Letters.

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Kevin H. Wujcik, Tod Pascal, C. D. Pemmaraju, Didier Devaux, Wayne C. Stolte, Nitash P. Balsara, David Prendergast (2015). Characterization of Polysulfide Radicals Present in an Ether‐Based Electrolyte of a Lithium–Sulfur Battery During Initial Discharge Using In Situ X‐Ray Absorption Spectroscopy Experiments and First‐Principles Calculations. Advanced Energy Materials.

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Thomas M. McDonald, Jarad A. Mason, Xueqian Kong, Eric D. Bloch, David Gygi, Alessandro Dani, Valentina Crocellà, Filippo Giordanino, Samuel O. Odoh, Walter S. Drisdell, Bess Vlaisavljevich, Allison L. Dzubak, Roberta Poloni, Sondre K. Schnell, Nora Planas, Kyuho Lee, Tod Pascal, Liwen F. Wan, David Prendergast, Jeffrey B. Neaton, Berend Smit, Jeffrey B. Kortright, Laura Gagliardi, Silvia Bordiga, Jeffrey A. Reimer, Jeffrey R. Long (2015). Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature.

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Tod Pascal, C. D. Pemmaraju, David Prendergast (2015). X-ray spectroscopy as a probe for lithium polysulfide radicals. Physical Chemistry Chemical Physics.

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Walter S. Drisdell, Roberta Poloni, Thomas M. McDonald, Tod Pascal, Liwen F. Wan, C. Das Pemmaraju, Bess Vlaisavljevich, Samuel O. Odoh, Jeffrey B. Neaton, Jeffrey R. Long, David Prendergast, Jeffrey B. Kortright (2015). Probing the mechanism of CO₂ capture in diamine-appended metal–organic frameworks using measured and simulated X-ray spectroscopy. Physical Chemistry Chemical Physics.

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Juan-Jesus Velasco-Velez, Cheng Hao Wu, Tod Pascal, Liwen F. Wan, Jinghua Guo, David Prendergast, Miquel Salmeron (2014). The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy. Science.

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Tod Pascal, William A. Goddard (2014). Interfacial Thermodynamics of Water and Six Other Liquid Solvents. The Journal of Physical Chemistry B.

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Tod Pascal, Kevin H. Wujcik, Juan Velasco-Velez, Chenghao Wu, Alexander A. Teran, Mukes Kapilashrami, Jordi Cabana, Jinghua Guo, Miquel Salmeron, Nitash Balsara, David Prendergast (2014). X-ray Absorption Spectra of Dissolved Polysulfides in Lithium–Sulfur Batteries from First-Principles. The Journal of Physical Chemistry Letters.

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Tod Pascal, Ulrike Boesenberg, Robert Kostecki, Thomas J. Richardson, Tsu-Chien Weng, Dimosthenis Sokaras, Dennis Nordlund, Eamon McDermott, Alexander Moewes, Jordi Cabana, David Prendergast (2014). Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements. The Journal of Chemical Physics.

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Kevin H. Wujcik, Juan Velasco-Velez, Cheng Hao Wu, Tod Pascal, Alexander A. Teran, Matthew A. Marcus, Jordi Cabana, Jinghua Guo, David Prendergast, Miquel Salmeron, Nitash P. Balsara (2014). Fingerprinting Lithium-Sulfur Battery Reaction Products by X-ray Absorption Spectroscopy. Journal of The Electrochemical Society.

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Suin Yi, In Kim, Tod Pascal, Yousung Jung (2013). Molecular dynamics simulations for thermal transport behavior of InAs nanotubes: A role of symmetry. Computational Materials Science.

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Hyeyoung Shin, Tod Pascal, William A. Goddard, Hyungjun Kim (2013). Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol–Water Mixtures. The Journal of Physical Chemistry B.

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Tod Pascal, Daniel Schärf, Yousung Jung, Thomas D. Kühne (2012). On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields. The Journal of Chemical Physics.

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Tod Pascal, William A Goddard (2012). Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures. The Journal of Physical Chemistry B.

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Tod Pascal, William A. Goddard, Prabal K. Maiti, Nagarajan Vaidehi (2012). Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures. The Journal of Physical Chemistry B.

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Seung Geol Lee, Tod Pascal, Wonsang Koh, Giuseppe F. Brunello, William A. Goddard, Seung Soon Jang (2012). Deswelling Mechanisms of Surface-Grafted Poly(NIPAAm) Brush: Molecular Dynamics Simulation Approach. The Journal of Physical Chemistry C.

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Jiwon Jeon, Hyungjun Kim, William A. Goddard, Tod Pascal, Ga-In Lee, Jeung Ku Kang (2012). The Role of Confined Water in Ionic Liquid Electrolytes for Dye-Sensitized Solar Cells. The Journal of Physical Chemistry Letters.

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Tod A Pascal, Shiang-Tai Lin, William Goddard, Yousung Jung (2012). Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic. The Journal of Physical Chemistry Letters.

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Jose L. Mendoza-Cortes, Tod Pascal, William A. Goddard (2011). Design of Covalent Organic Frameworks for Methane Storage. The Journal of Physical Chemistry A.

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Tod Pascal, Yi He, Shaoyi Jiang, William A. Goddard (2011). Thermodynamics of Water Stabilization of Carboxybetaine Hydrogels from Molecular Dynamics Simulations. The Journal of Physical Chemistry Letters.

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Tod Pascal, William A. Goddard, Yousung Jung (2011). Entropy and the driving force for the filling of carbon nanotubes with water. Proceedings of the National Academy of Sciences.

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Tod Pascal, Christopher Boxe, William A Goddard (2011). An Inexpensive, Widely Available Material for 4 wt % Reversible Hydrogen Storage Near Room Temperature. The Journal of Physical Chemistry Letters.

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Shao-Nung Huang, Tod Pascal, William A. Goddard, Prabal K. Maiti, Shiang-Tai Lin (2011). Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model. Journal of Chemical Theory and Computation.

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Mingyuan Huang, Tod Pascal, Hyungjun Kim, William A. Goddard, Julia R. Greer (2011). Electronic−Mechanical Coupling in Graphene from in situ Nanoindentation Experiments and Multiscale Atomistic Simulations. Nano Letters.

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Thomas D. Kühne, Tod Pascal, Efthimios Kaxiras, Yousung Jung (2011). New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations. The Journal of Physical Chemistry Letters.

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Tod Pascal, Shiang-Tai Lin, William A. Goddard III (2011). Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics. Phys. Chem. Chem. Phys..

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Tod Pascal, Naoki Karasawa, William A. Goddard (2010). Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite. The Journal of Chemical Physics.

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Young Shik Shin, Habib Ahmad, Qihui Shi, Hyungjun Kim, Tod Pascal, Rong Fan, William A. Goddard, James R. Heath (2010). Chemistries for Patterning Robust DNA MicroBarcodes Enable Multiplex Assays of Cytoplasm Proteins from Single Cancer Cells. ChemPhysChem.

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Sen Wang, Natapol Amornwittawat, Vonny Juwita, Yu Kao, John G. Duman, Tod Pascal, William A. Goddard, Xin Wen (2009). Arginine, a Key Residue for the Enhancing Ability of an Antifreeze Protein of the Beetle <i>Dendroides canadensis</i>. Biochemistry.

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PrabalK. Maiti, TodA. Pascal, Nagarajan Vaidehi, WilliamA. Goddard (2007). Understanding DNA Based Nanostructures. Journal of Nanoscience and Nanotechnology.

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Prabal K. Maiti, Tod Pascal, Nagarajan Vaidehi, Jiyoung Heo, William A. Goddard (2006). Atomic-Level Simulations of Seeman DNA Nanostructures: The Paranemic Crossover in Salt Solution. Biophysical Journal.

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P. K. Maiti (2004). The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number. Nucleic Acids Research.

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