David Prendergast

Staff Scientist
Theory of Nanostructured Materials Facility

2002 Ph.D., Physics, University College Cork, Ireland
1999 B.Sc., Physics and Mathematics, University College Cork, Ireland

Professional History:
2007-present Staff Scientist, Materials Sciences Division, LBNL
2005-2007 Postdoctoral Fellow, Department of Physics, UC Berkeley and Chemical Sciences Division, LBNL
2002-2005 Postdoctoral Fellow, Quantum Simulations Group, LLNL

David Prendergast is a staff scientist at The Molecular Foundry, one of five US Department of Energy Nanoscale Science Research Centers. These are National User Facilities for Nanoscience which serve academic, government and industrial research with their multidisciplinary expertise and capabilities. Dr. Prendergast is the Facility Director for the Theory of Nanostructured Materials at The Molecular Foundry since 2012. He has a PhD in Physics from University College Cork, Ireland (2002). He worked as a postdoc at Lawrence Livermore National Laboratory with Prof. Giulia Galli (currently at the University of Chicago) and on the UC Berkeley Campus and at Berkeley Lab with Prof. Steven G. Louie. His current research focuses on developments and applications of first-principles electronic structure theory in the context of energy-relevant phenomena in materials and chemistry. He has particular expertise in the simulation and interpretation of synchrotron X-ray spectroscopy measurements as a means of connecting characterization of complex interfacial systems to atomistic or molecular scale structural and dynamical models.

Research Interests | Highlights | Publications | Jobs

Research Interests

Current research is concentrated on predicting x-ray absorption spectra of a wide range of materials from first principles and developing new and efficient approaches to electronic structure problems. I have developed a parameter-free, predictive approach to simulating and interpreting x-ray spectra and I am currently applying it to molecular and condensed phase systems, functional interfaces and nanoscale phenomena.

I am also developing more efficient computational approaches to the calculation of excited state properties. Electron addition and removal energies, computed with the GW approximation, and electron-hole excited states, computed by solving the Bethe- Salpeter equation (BSE), are prohibitively expensive for large systems. By using a more compact representation for the electron Hamiltonian, I reduce the overall cost of such calculations.

Applications are to a range of energy-relevant phenomena and materials systems, as dictated by current funding and multiple user projects and collaborations at the Molecular Foundry and the Advanced Light Source. I am particularly interested in the details of practical atomistic and electronic structure simulations of electrochemical interfaces (as found in batteries and photoelectrochemical devices), energy conversion processes and ultrafast phenomena.

Postdoctoral research focused on optically excited states in metallic carbon nanotubes using the GW-BSE approach. I have also explored the electronic properties of water and aqueous systems in ground and excited states using density functional theory, with particular application to the theoretical prediction of x-ray absorption spectra of liquid water at ambient conditions. Also, I have analyzed the impact of aqueous solvation on the characteristics of optically active molecules and silicon nanostructures. Graduate research centered on developing efficient algorithmic tools to aid in the optimization of many-body wave functions for use in quantum Monte Carlo calculations, with particular application to assessing differences in the form of electron correlation in diamond and graphite.


User Project with the UC Berkeley EFRC for Gas Separations

A Better Way of Scrubbing CO2
Berkeley Lab News Center Materials chemistry: Cooperative carbon capture (Nature: News and Views)

User Project with UC Berkeley's Saykally Group on Li-ion battery electrolytes

Making a Good Thing Better: Berkeley Lab Researchers Open a Possible Avenue to Better Electrolyte for Lithium Ion Batteries
Berkeley Lab News Center

Collaboration with UC Berkeley and LBNL Chemical Sciences Division

Scientists measure speedy electrons in silicon
UC Berkeley News Center
Science Perspective Phys.org HPC wire

Materials Science Division collaboration with Joint Center for Energy Storage Research (JCESR)

Berkeley Lab Study Reveals Molecular Structure of Water at Gold Electrodes
Berkeley Lab News Center
Interfaces: Scientists strike wet gold (Nature Chemistry: News and Views)
Phys.org R&D Magazine

Joint Center for Energy Storage Research (JCESR) User Project

Dispelling a Misconception About Mg-Ion Batteries
Berkeley Lab News Center
OilPrice.com CleanTechnica.com

User project with the Saykally Group at UC Berkeley:

New Insights on Carbonic Acid in Water
Berkeley Lab News Center
Science Codex

User project with UC Berkeley EFRC Center for Gas Separations (Jeff Kortright):

An Inside Look at a MOF in Action
NERSC Science News
Berkeley Lab News Center

User project with the Saykally Group at UC Berkeley:

Berkeley Lab News Center: In Water as In Love, Likes Can Attract

← Physical Chemistry Chemical Physics cover article

Chemical Physics Letters Frontiers Article →

User project with University of Buffalo and SEMATECH:

Scientific American: Wrinkles rankle graphene
Today at LBL: The Straight Story on Graphene
WNED (with audio): Local researchers try to unlock lucrative potential of graphene
MRS Bulletin: Nano Focus: Electron clouds distortion on graphene surface harm conductivity

User project with the Saykally Group at UC Berkeley:

Berkeley Lab News Center: Dancing in the Dark: Berkeley Lab Scientists Shed New Light on Protein-Salt Interactions
NERSC Exhibit Hall video from SC10 (courtesy of Richard Gerber).


2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2002 2001


Ultrafast carrier thermalization and trapping in silicon-germanium alloy probed by extreme ultraviolet transient absorption spectroscopy Michael Zurch, Hung-Tzu Chang, Peter M. Kraus, Scott K. Cushing, Lauren J. Borja, Andrey Gandman, Christopher J. Kaplan, Myoung Hwan Oh, James S. Prell, David Prendergast, Chaitanya D. Pemmaraju, Daniel M. Neumark, and Stephen R. Leone, Structural Dynamics 4, 044029 (2017).[abstract]

Temperature and Radiation Effects at the Fluorine K-edge in LiF Craig P. Schwartz, Francisco Ponce, Stephan Friedrich, Stephen P. Cramer, John Vinson, David Prendergast, Journal of Electron Spectroscopy and Related Phenomena (accepted 2017).[abstract]

Chemical and Morphological Inhomogeneity of Aluminum Metal and Oxides from Soft X-ray Spectromicroscopy Alison B. Altman, C. Das Pemmaraju, Selim Alayoglu, John Arnold, Corwin H. Booth, Augustin Braun, Christopher E. Bunker, Alexandre Herve, Stefan G. Minasian, David Prendergast, David K. Shuh, and Tolek Tyliszczak, Inorg. Chem. Article ASAP (2017).[abstract]

First-Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers Gregory M. Su, Shrayesh N. Patel, C. D. Pemmaraju, David Prendergast, and Michael L. Chabinyc, J. Phys. Chem. C, Article ASAP (2017).[abstract]

Determining Atomic-scale Structure and Composition of Organo-lead Halide Perovskites by Combining High-resolution X-ray Absorption Spectroscopy and First-principles Calculations Walter S. Drisdell, Linn Leppert, Carolin M. Sutter-Fella, Yufeng Liang, Yanbo Li, Quynh P. Ngo, Liwen F. Wan, Sheraz Gul, Thomas Kroll, Dimosthenis Sokaras, Ali Javey, Junko Yano, Jeffrey B. Neaton, Francesca M. Toma, David Prendergast, and Ian D. Sharp, ACS Energy Lett., just accepted (2017).[abstract]

Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction Andrew R. Attar, Aditi Bhattacherjee, C. D. Pemmaraju, Kirsten Schnorr, Kristina D. Closser, David Prendergast, Stephen R. Leone, Science 356, 54 (2017).[abstract]

Coordination characteristics of uranyl BBP complexes: insights from an electronic structure analysis C. D. Pemmaraju, Roy Copping, Danil E. Smiles, David K. Shuh, Niels Gronbech-Jensen, David Prendergast, and Andrew Canning, ACS Omega 2, 1055 (2017).[abstract]

Liquid Sulfur Impregnation of Microporous Carbon Accelerated by Nanoscale Interfacial Effects Tod A. Pascal, Irune Villaluenga, Kevin H. Wujcik, Didier Devaux, Xi Jiang, Dunyang Rita Wang, Nitash Balsara, and David Prendergast, Nano Lett. Article ASAP (2017).[abstract]

Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory Yufeng Liang, John Vinson, S. C. Pemmaraju, Walter S. Drisdell, Eric L. Shirley, David Prendergast, Phys. Rev. Lett. 118, 096402 (2017).[abstract]

Determining crystal phase purity in c-BP through X-ray absorption spectroscopy S. P. Huber, V. V. Medvedev, E. Gullikson, B. Padavala, J. H. Edgar, R. W. E. van de Kruijs, F. Bijkerk, and D. Prendergast, Phys. Chem. Chem. Phys. 19, 8174 (2017).[abstract]

Improved treatment of exact exchange in Quantum ESPRESSO Taylor A. Barnes, Thorsten Kurth, Pierre Carrier, Nathan Wichmann, David Prendergast, Paul R. C. Kent, Jack Deslippe, Comp. Phys. Comm. 214, 52 (2017).[abstract]

Macromolecular Design Strategies for Preventing Active-Material Crossover in Non-Aqueous All-Organic Redox-Flow Batteries Sean E. Doris, Ashleigh L. Ward, Artem Baskin, Peter D. Frischmann, Nagarjuna Gavvalapalli, Etienne Chénard, Christo S. Sevov, David Prendergast, Jeffrey S. Moore, Brett A. Helms, Angew. Chem. Int. Ed. 56, 1 (2017).[abstract]

Thermodynamic Origins of the Solvent-Dependent Stability of Lithium Polysulfides from First Principles Tod A Pascal, Kevin Wujcik, Dunyang Rita Wang, Nitash P Balsara and David Prendergast, Phys. Chem. Chem. Phys. 19, 1441 (2017).[abstract]


Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy Florian Lackner, Adam S. Chatterley, C. D. Pemmaraju, Kristina D. Closser, David Prendergast, Daniel M. Neumark, Stephen R. Leone, and Oliver Gessner, J. Chem. Phys. 145, 234313 (2016).[abstract]

The Formation Time of Ti–O• and Ti–O•–Ti Radicals at the n-SrTiO3/Aqueous Interface during Photocatalytic Water Oxidation Xihan Chen, Stephanie N. Choing, Daniel J. Aschaffenburg, C. D. Pemmaraju, David Prendergast, and Tanja Cuk, J. Am. Chem. Soc. ASAP (2016).[abstract]

In Situ X-ray Absorption Spectroscopy Studies of Discharge Reactions in a Thick Cathode of a Lithium Sulfur Battery Kevin H. Wujcik, Dunyang Rita Wang, Tod A. Pascal, David Prendergast and Nitash P. Balsara, J. Electrochem. Soc. 164, A18 (2017).[abstract]

Exploiting the P L2,3 absorption edge for optics: spectroscopic and structural characterization of cubic boron phosphide thin films S. P. Huber, V. V. Medvedev, J. Meyer-Ilse, E. Gullikson, B. Padavala, J. H. Edgar, J. M. Sturm, R. W. E. van de Kruijs, D. Prendergast, and F. Bijkerk, Optics Materials Express 6, 3946 (2016).[abstract]

Self-healing in B12P2 through Mediated Defect Recombination S. P. Huber, E. Gullikson, C. D. Frye, J. H. Edgar, R. W. E. van de Kruijs, F. Bijkerk, and D. Prendergast, Chemistry of Materials 28, 8415 (2016).[abstract]

Identifying anthropogenic uranium compounds using soft X-ray near-edge absorption spectroscopy Jesse D. Ward, Mark Bowden, C. Tom Resch, Gregory C. Eiden, C.D. Pemmaraju, David Prendergast, Andrew M. Duffin, Spectrochimica Acta Part B 127, 20 (2017).[abstract]

Soft X-ray absorption spectroscopy investigation of the surface chemistry and treatments of copper indium gallium diselenide (CIGS) Craig Schwartz, Dennis Nordlund, Dimosthenis Sokaras, Miguel Contreras, Tsu-Chien Weng, Lorelle Mansfield, Katherine E Hurst, Arrelaine Dameron, Kannan Ramanathan, David Prendergast, Steven T Christensen, Solar Energy Materials and Solar Cells 160, 390 (2017).[abstract]

Vanadium K-Edge X-ray Absorption Spectroscopy as a Probe of the Heterogeneous Lithiation of V2O5: First-Principles Modeling and Principal Component Analysis Gregory A. Horrocks, Erick J. Braham, Yufeng Liang, Luis R. De Jesus, Joshua Jude, Jesús M. Velázquez, David Prendergast, and Sarbajit Banerjee, J. Phys. Chem. C 120, 23922 (2016).[abstract]

Building a fast lane for Mg diffusion in α-MoO3 by fluorine doping Liwen F. Wan, Jared T. Incorvati, Kenneth R. Poeppelmeier, and David Prendergast, Chem. Mater. 28, 6900 (2016).[abstract]

Combining theory and experiment for X-ray absorption spectroscopy and resonant X-ray scattering characterization of polymers G.M. Su, I.A. Cordova, M.A. Brady, D. Prendergast, C. Wang, Polymer 99, 782 (2016).[abstract]

Lithium Polysulfide Radical Anions in Ether-Based Solvents Kevin H. Wujcik, Dunyang Rita Wang, Aditya Raghunathan†, Melanie Drake, Tod A. Pascal, David Prendergast, and Nitash P. Balsara, J. Phys. Chem. C 120, 18403 (2016).[abstract]

Topochemically De-Intercalated Phases of V2O5 as Cathode Materials for Multivalent Intercalation Batteries: A First-Principles Evaluation Abhishek Parija, Yufeng Liang, Justin Andrews, Luis R. De Jesus, David Prendergast, and Sarbajit Banerjee, Chem. Mater. 28, 5611 (2016).[abstract]

Selective gas capture via kinetic trapping Joyjit Kundu, Tod Pascal, David Prendergast, and Stephen Whitelam, Phys. Chem. Chem. Phys. 18, 21760 (2016).[abstract]

Mapping polaronic states and lithiation gradients in individual V2O5 nanowires Luis R. De Jesus, Gregory A. Horrocks, Yufeng Liang, Abhishek Parija, Cherno Jaye, Linda Wangoh, Jian Wang, Daniel A. Fischer, Louis F. J. Piper, David Prendergast and Sarbajit Banerjee, Nature Communications 7, 12022 (2016).[abstract]

Revealing electronic structure changes in Chevrel phase cathodes upon Mg insertion using X-ray absorption spectroscopy Liwen F. Wan, Joshua Wright, Brian R. Perdue, Timothy T. Fister, Soojeong Kim, Christopher A. Apblett, and David Prendergast, Phys. Chem. Chem. Phys. 18, 17326 (2016).[abstract]

Tuning electronic properties of graphene heterostructures by amorphous-to-crystalline phase transitions S. Kulju, J. Akola, D. Prendergast, and R. O. Jones, Phys. Rev. B 93, 195443 (2016).[abstract]

Understanding and control of bipolar self-doping in copper nitride Angela N. Fioretti, Craig P. Schwartz, John Vinson, Dennis Nordlund, David Prendergast, Adele C. Tamboli, Christopher M. Caskey, Filip Tuomisto, Florence Linez, Steven T. Christensen, Eric S. Toberer, Stephan Lany and Andriy Zakutayev, J. Appl. Phys. 119, 181508 (2016).[abstract]

Extreme ultraviolet transient absorption of solids from femtosecond to attosecond timescales Lauren J. Borja, M. Zürch, C. D. Pemmaraju, Martin Schultze, Krupa Ramasesha, Andrey Gandman, James S. Prell, David Prendergast, Daniel M. Neumark, and Stephen R. Leone, Journal of the Optical Society of America B 33, C57 (2016).[abstract]

Detecting the oxyl radical of photocatalytic water oxidation at an n-SrTiO3/aqueous interface through its subsurface vibration David M. Herlihy, Matthias M. Waegele, Xihan Chen, C. D. Pemmaraju, David Prendergast, Tanja Cuk, Nature Chemistry 8, 549 (2016).[abstract]

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures Christopher M. Caskey, Aaron Holder, Sarah Shulda, Steven T. Christensen, David Diercks, Craig P. Schwartz, David Biagioni, Dennis Nordlund, Alon Kukliansky, Amir Natan, David Prendergast, Bernardo Orvananos, Wenhao Sun, Xiuwen Zhang, Gerbrand Ceder, David S. Ginley, William Tumas, John D. Perkins, Vladan Stevanovic, Svitlana Pylypenko, Stephan Lany, Ryan M. Richards and Andriy Zakutayev, J. Chem. Phys. 144, 144201 (2016).[abstract]

Electronic structure study of the CdS buffer layer in CIGS solar cells by X-ray Absorption Spectroscopy: Experiment and Theory Craig Schwartz, Dennis Nordlund, Tsu-Chien Weng, Dimosthenis Sokaras, Kannan Ramanathan, Katherine Hurst, David Prendergast, Steven T. Christensen, Sol. Energy Mater. Sol. Cells 149, 275 (2016).[abstract]

Exploration of the Detailed Conditions for Reductive Stability of Mg(TFSI)2 in Diglyme: Implications for Multivalent Electrolytes A. Baskin and D. Prendergast, J. Phys. Chem. C 120, 3583 (2016).[abstract]

Measurement of Electron-Ion Relaxation in Warm Dense Copper B. I. Cho, T. Ogitsu, K. Engelhorn, A. A. Correa, Y. Ping, J. W. Lee, L. J. Bae, D. Prendergast, R. W. Falcone, and P. A. Heimann Sci. Rep. 6, 18843 (2016).[abstract]

Reversible Magnesium Intercalation into a Layered Oxyfluoride Cathode Jared T. Incorvati, Liwen F. Wan, Baris Key, Dehua Zhou, Chen Liao, Lindsay Fuoco, Michael Holland, Hao Wang, David Prendergast, Kenneth R. Poeppelmeier, and John T. Vaughey, Chem. Mater. 28, 17 (2016).[abstract]


Oxygen-stabilized triangular defects in hexagonal boron nitride S. P. Huber, E. Gullikson, R. W. E. van de Kruijs, F. Bijkerk, and D. Prendergast, Phys. Rev. B 92, 245310 (2015).[abstract]

NEXAFS Spectroscopy Reveals the Molecular Orientation in Blade-Coated Pyridal[2,1,3]thiadiazole-Containing Conjugated Polymer Thin Films Shrayesh N. Patel, Gregory M. Su, Chan Luo, Ming Wang, Louis A. Perez, Daniel A. Fischer, David Prendergast, Guillermo C. Bazan, Alan J. Heeger, Michael L. Chabinyc, and Edward J. Kramer, Macromolecules 48, 6606 (2015).[abstract]

On the difficulty of reproducibly measuring PbCl2 X-ray absorption spectra Craig P. Schwartz and David Prendergast, J. Chem. Phys. 143, 111102 (2015).[abstract]

Efficient implementation of core-excitation Bethe-Salpeter equation calculations K. Gilmore, John Vinson, E.L. Shirley, D. Prendergast, C.D. Pemmaraju, J.J. Kas, F.D. Vila, J.J. Rehr, Comp. Phys. Comm. 197, 109 (2015).[abstract]

Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy Jacob W. Smith, Royce K. Lam, Orion Shih, Anthony M. Rizzuto, David Prendergast, and Richard J. Saykally, J. Chem. Phys. 143, 084503 (2015).[abstract]

Mg desolvation and intercalation mechanism at the Mo6S8 Chevrel phase surface Liwen F. Wan, Brian R. Perdue, Christopher A. Apblett, and David Prendergast, Chem. Mater. 27, 5932 (2015).[abstract]

Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective Florian Thoele, Liwen F. Wan and David Prendergast, Phys. Chem. Chem. Phys. 17, 22548 (2015).[abstract]

Polysulfide-Blocking Microporous Polymer Membrane Tailored for Hybrid Li-Sulfur Flow Batteries Changyi Li, Ashleigh L. Ward, Sean E. Doris, Tod A. Pascal, David Prendergast, and Brett A. Helms, Nano Lett. 15, 5724 (2015).[abstract]

Theory and X‑ray Absorption Spectroscopy for Aluminum Coordination Complexes − Al K‑Edge Studies of Charge and Bonding in (BDI)Al, (BDI)AlR2, and (BDI)AlX2 Complexes Alison B. Altman, C. D. Pemmaraju, Clement Camp, John Arnold, Stefan G. Minasian, David Prendergast, David K. Shuh, and Tolek Tyliszczak, J. Am. Chem. Soc. 137, 10304 (2015).[abstract]

Chemically Directing d-Block Heterometallics to Nanocrystal Surfaces as Molecular Beacons of Surface Structure Evelyn Rosen, Keith Gilmore, April M. Sawvel, Aaron Hammack, Sean E. Doris, Shaul Aloni, Virginia Altoe, Dennis Nordlund, Tsu-Chien Weng, Dimosthenis Sokaras, Bruce E Cohen, Jeffrey J. Urban, D. Frank Ogletree, Delia Milliron, David Prendergast and Brett A Helms, Chem. Sci. 6, 6295 (2015).[abstract]

Probing the mechanism of CO2 capture in diamine-appended metal–organic frameworks using measured and simulated X-ray spectroscopy Walter S. Drisdell, Roberta Poloni, Thomas M. McDonald, Tod A. Pascal, Liwen F. Wan, C. Das Pemmaraju, Bess Vlaisavljevich, Samuel O. Odoh, Jeffrey B. Neaton, Jeffrey R. Long, David Prendergast and Jeffrey B. Kortright, Phys. Chem. Chem. Phys. 17, 21448 (2015).[abstract]

Chemical doping enhances electronic transport in networks of hexabenzocoronenes assembled in non-aqueous electrolyte Laura C. H. Gerber, Peter D. Frischmann, Teresa E. Williams, Martijn Tichelaar, Erica Y. Tsai, Yi-Sheng Liu, Jinghua Guo, C. D. Pemmaraju, David Prendergast and Brett A. Helms, Polym. Chem. 6, 5560 (2015).[abstract]

The Hydration Structure of Dissolved Carbon Dioxide from X-Ray Absorption Spectroscopy. Royce K. Lam, Alice H. England, Jacob W. Smith, Anthony M. Rizzuto, Orion Shih, David Prendergast, Richard J. Saykally, Chem. Phys. Lett. 633, 214 (2015).[abstract]

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. K. H. Wujcik, T. A. Pascal, C. D. Pemmaraju, D. Devaux, W. C. Stolte, N. P. Balsara, D. Prendergast, Adv. Ener. Mat. 5, 1500285 (2015).[abstract]

Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks. T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocella, F. Giordanino, S. O. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, K. Lee, T. Pascal, L. F. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, J. R. Long, Nature 519, 303 (2015).[abstract]

X-ray Spectroscopy as a Probe for Lithium Polysulfide Radicals. Tod A. Pascal, Chaitanya D. Pemmaraju, and David Prendergast, Phys Chem Chem Phys 17, 7743 (2015).[abstract]

Potential-Induced Electronic Structure Changes in Supercapacitor Electrodes Observed by In Operando Soft X-Ray Spectroscopy. Michael Bagge-Hansen, Brandon C. Wood, Tadashi Ogitsu, Trevor M. Willey, Ich C. Tran, Arne Wittstock, Monika M. Biener, Matthew D. Merrill, Marcus A. Worsley, Minoru Otani, Cheng-Hao Chuang, David Prendergast, Jinghua Guo, Theodore F. Baumann, Tony van Buuren, J\"urgen Biener and Jonathan R. I. Lee, Advanced Materials 27, 1512 (2015).[abstract]


Attosecond band-gap dynamics in silicon. Martin Schultze, Krupa Ramasesha, C.D. Pemmaraju, S. A. Sato, D. Whitmore, A. Gandman, James S. Prell, L. J. Borja, D. Prendergast, K. Yabana, Daniel M. Neumark, Stephen R. Leone, Science 346, 1348 (2014).[abstract]

The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy. Juan-Jesus Velasco-Velez, Cheng Hao Wu, Tod A. Pascal, Liwen F. Wan, Jinghua Guo, David Prendergast, Miquel Salmeron, Science 346, 831 (2014).[abstract]

Bonding and charge transfer in nitrogen-donor uranyl complexes: Insights from NEXAFS spectra. C. Das Pemmaraju, Roy Copping, Shuao Wang, Markus Janousch, Simon Teat, Tolek Tyliszczak, Andrew Canning, David Shuh, David Prendergast, Inorg. Chem. 53, 11415 (2014).[abstract]

The Solvation Structure of Mg Ions in Dichloro Complex Solutions from First-Principles Molecular Dynamics and Simulated X-ray Absorption Spectra. Liwen F. Wan and David Prendergast J. Am. Chem. Soc. 136, 14456 (2014).[abstract]

Experiments and Theory in In-Situ and Operando Soft X-ray Spectroscopy for Energy Storage. Wanli Yang, Jinghua Guo, Ethan Crumlin, David Prendergast, and Zahid Hussain, Synchr. Rad. News 27, 5 (2014). [abstract]

The Hydration Structure of Aqueous Carbonic Acid from X-ray Absorption Spectroscopy. Royce K.-J. Lam, Alice H. England, Alex Thomas Sheardy, Orion Shih, Jacob W. Smith, Anthony Melkior Rizzuto, David Prendergast and R J Saykally, Chem. Phys. Lett. 614, 282 (2014).[abstract]

X-Ray Absorption Spectroscopy of LiBF4 in Propylene Carbonate: A Model Lithium Ion Battery Electrolyte. Jacob W. Smith, Royce K.-J. Lam, Alex Thomas Sheardy, Orion Shih, Anthony Melkior Rizzuto, Oleg Borodin, Stephen J Harris, David Prendergast and R J Saykally, Phys. Chem. Chem. Phys. 16, 23568 (2014).[abstract]

Atomic Scale Perspective of Ultrafast Charge Transfer at a Dye-Semiconductor Interface. Katrin R. Siefermann, Chaitanya D. Pemmaraju, Stefan Neppl, Andrey Shavorskiy, Amy A. Cordones, Josh Vura-Weis, Daniel S. Slaughter, Felix P. Sturm, Fabian Weise, Hendrik Bluhm, Matthew L. Strader, Hana Cho, Ming-Fu Lin, Camila Bacellar, Champak Khurmi, Jinghua Guo, Giacomo Coslovich, Joseph S. Robinson, Robert A. Kaindl, Robert W. Schoenlein, Ali Belkacem, Daniel M. Neumark, Stephen R. Leone, Dennis Nordlund, Hirohito Ogasawara, Oleg Krupin, Joshua J. Turner, William F. Schlotter, Michael R. Holmes, Marc Messerschmidt, Michael P. Minitti, Sheraz Gul, Jin Z. Zhang, Nils Huse, David Prendergast, and Oliver Gessner, J. Phys. Chem. Lett. 5, 2753 (2014).[abstract]

Electrokinetic detection for X-ray spectra of weakly interacting liquids: n-decane and n-nonane. Royce K. Lam, Orion Shih, Jacob W. Smith, Alex T. Sheardy, Anthony M. Rizzuto, David Prendergast, and Richard J. Saykally, J. Chem. Phys. 140, 234202 (2014).[abstract]

Fingerprinting Lithium-Sulfur Battery Reaction Products by X-ray Absorption Spectroscopy. 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, and Nitash P. Balsara, J. Electrochem. Soc. 161, A1100 (2014).[abstract]

The X-ray absorption spectra of dissolved polysulfides in lithium-sulfur batteries from first-principles. Tod A. Pascal , Kevin Hamilton Wujcik , Juan J. Velasco-Velez , Cheng-Hao Wu , Alexander Andrew Teran , Mukes Kapilashrami , Jordi Cabana , Jinghua Guo , Miquel Salmeron , Nitash P. Balsara , and David G. Prendergast, J. Phys. Chem. Lett., 5, 1547 (2014).[abstract]

The Shirley reduced basis: a reduced order model for plane-wave DFT. Maxwell Hutchinson and David Prendergast submitted (March, 2014).[arXiv]

Towards equatorial planarity about uranyl: Synthesis and structure of tridentate nitrogen-donor {UO2}2+ complexes. Roy Copping, ByoungSeon Jeon, C. D. Pemmaraju, Shuao Wang, Simon Teat, Markus Janousch, Tolek Tyliszczak, Andrew Canning, Niels Gronbech-Jensen, David Prendergast, David Shuh, Inorg. Chem. 53, 2506 (2014).[abstract]

Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements. Tod A. Pascal, Ulrike Boesenberg, Robert Kostecki, Thomas J. Richardson, Tsu-Chien Weng, Dimosthenis Sokaras, Dennis Nordlund, Eamon McDermott, Alexander Moewes, Jordi Cabana and David Prendergast, J. Chem. Phys. 140, 034107 (2014).[abstract]


Workflows for Computational Scattering Science 2013. Report from the Community Workshop, January 31 – February 2, 2013, California Institute of Technology. Editors in Chief: Brent Fultz, John J. Rehr, Simon J.L. Billinge. Topic Editors: E.E. Alp, S.J.L. Billinge, O. Delaire, B. Fultz, J.Y.Y. Lin, D. Prendergast, T. Proffen, J.J. Rehr, A.D. Rollett, M. Stalzer, S. Vogl. Nov. (2013).[pdf] [website]

Probing Adsorption Interactions In Metal-Organic Frameworks Using X-ray Spectroscopy. Walter S. Drisdell, Roberta Poloni, Thomas M. McDonald, Jeffrey R. Long, Berend Smit, Jeffrey B. Neaton, David Prendergast, and Jeffrey B. Kortright, J. Am. Chem. Soc. 139, 035104 (2013).[abstract]

Cation-Cation Contact Pairing in Water: Guanidinium. Orion Shih, Alice H. England, Gregory C. Dallinger, Jacob W. Smith, Kaitlin C. Duffey, Ronald C. Cohen, David Prendergast, Richard J. Saykally J. Chem. Phys. 139, 035104 (2013).[abstract]

Spectroscopy of Donor-π-Acceptor Porphyrins for Dye-Sensitized Solar Cells. Ioannis Zegkinoglou, Maria-Eleni Ragoussi, C. D. Pemmaraju, Phillip Johnson, David Pickup, Jose Enrique Ortega, David Prendergast, Gema de la Torre, Franz Himpsel, J. Phys. Chem. C 117, 13357 (2013).[abstract]

Experimental and theoretical investigation of the electronic structure of Cu2O and CuO thin films on Cu(110) using x-ray photoelectron and absorption spectroscopy. Peng Jiang, David Prendergast, Ferenc Borondics, Soeren Porsgaard, Lisandro Giovanetti, Elzbieta Pach, John Newberg, Hendrik Bluhm, Flemming Besenbacher, and Miquel Salmeron, J. Chem. Phys. 138, 024704 (2013).[abstract]

On chemical bonding and electronic structure of graphene-metal contacts. Brian J. Schultz, Cherno Jaye, Daniel A. Fischer, David Prendergast, Patrick S. Lysaght, Sarbajit Banerjee, Chemical Science 4, 494 (2013).[abstract]


Phase Transformation and Lithiation Effect on Electronic Structure of LixFePO4: an in-depth Study by Soft X-ray and Simulations. Xiaosong Liu, Jun Liu, Ruimin Qiao, Yan Yu, Hong Li, Liumin Suo, Yongsheng Hu, Yi-De Chuang, Guojiun Shu, Fangcheng Chou, Tsu-Chien Weng, Dennis Nordlund, Dimosthenis Sokaras, Yung Jui Wang, Hsin Lin, Bernardo Barbiellini, Arun Bansil, Xiangyun Song, Zhi Liu, Shishen Yan, Gao Liu, Shan Qiao, Thomas J. Richardson, David Prendergast, Zahid Hussain, Frank M. F. de Groot, Wanli Yang, Journal of the American Chemical Society 134, 13708 (2012).[abstract]

Near-Edge X-ray Absorption Fine Structure Spectroscopy Studies of Charge Redistribution at Graphene-Dielectric interfaces. Brian J. Schultz, Vincent Lee, Jimmy Price, Cherno Jaye, Patrick S. Lysaght, Daniel A. Fischer, David Prendergast, Sarbajit Banerjee, Journal of Vacuum Science and Technology B 30, 041205 (2012).[abstract]

Ligand-mediated modification of the electronic structure of CdSe quantum dots. Jonathan R. I. Lee, Heather D. Whitley, Robert W. Meulenberg, Abraham Wolcott, Jin. Z. Zhang, David Prendergast, Derek D. Lovingood, Geoffrey F. Strouse, Tadashi Ogitsu, Eric Schwegler, Louis J. Terminello, and Tony van Buuren, Nano Letters 12, 2763 (2012).[abstract]

Tuning Semiconductor Band Edge Energies for Solar Photocatalysis via Surface Ligand Passivation. Shenyuan Yang, David Prendergast, and Jeffrey B. Neaton, Nano Letters 12, 383 (2012).[abstract]


Algorithm for efficient elastic transport calculations for arbitrary device geometries. Douglas J. Mason, David Prendergast, Jeffrey B. Neaton, and Eric J. Heller, Physical Review B 84, 155401 (2011).[abstract]

On the Hydration and Hydrolysis of Carbon Dioxide. Alice H England, Andrew M Duffin, Craig P Schwartz, Janel S Uejio, David Prendergast, Richard J Saykally, Chemical Physics Letters 514, 187 (2011).[abstract]

Electronic structure of aqueous borohydride: a potential hydrogen storage medium. Andew M. Duffin, Alice H. England, Craig P. Schwartz, Janel S. Uejio, Gregory C. Dallinger, Orion Shih, David Prendergast, and Richard J. Saykally, Physical Chemistry Chemical Physics 13, 17077 (2011).[abstract]

Imaging local electronic corrugations and doped regions in graphene. Brian J. Schultz, Christopher J. Patridge, Vincent Lee, Cherno Jaye, Patrick S. Lysaght, Casey Smith, Joel Barnett, Daniel A. Fischer, David Prendergast, and Sarbajit Banerjee, Nature Communications 2, 372 (2011).[abstract]

Electronic structure of warm dense copper studied by ultrafast x-ray absorption spectroscopy. B. I. Cho, K. Engelhorn, A. A. Correa, T. Ogitsu, C. P. Weber, H. J. Lee, J. Feng, P. A. Ni, Y. Ping, A. J. Nelson, D. Prendergast, R. W. Lee, R. W. Falcone, and P. A Heimann, Physical Review Letters 106, 167601 (2011).[abstract]

pH-Dependent X-ray Absorption Spectra of Aqueous Boron Oxides. Andrew M. Duffin, Craig P. Schwartz, Alice H. England, Janel S. Uejio, David Prendergast, and Richard J. Saykally, Journal of Chemical Physics 134, 154503 (2011).[abstract]

Non-linear Variations in the Electronic Structure of II-VI and III-V Wurtzite Semiconductors with Biaxial Strain. Shenyuan Yang, David Prendergast, and Jeffrey B. Neaton, Applied Physics Letters 98, 152108 (2011).[abstract]


Importance of electronic relaxation for intercoulombic decay in aqueous systems. Craig P. Schwartz, Shervin Fatehi, Richard J. Saykally, and David Prendergast, Physical Review Letters 105, 198102 (2010).[abstract]

Importance of on-site corrections to the electronic and structural properties of InN in crystalline solid, nonpolar surface, and nanowire forms. A. Terentjevs, A. Catellani, D. Prendergast, and G. Cicero, Physical Review B 82, 165307 (2010).[abstract]

Strain-Induced Band Gap Modification in Coherent Core/Shell Nanostructures. Shenyuan Yang, David Prendergast, and Jeffrey B. Neaton, Nano Letters 10, 3156 (2010).[abstract]

Investigation of Protein Conformation and Interactions with Salts via X-ray Absorption Spectroscopy. Craig Schwartz, Janel Uejio, Andrew Duffin, Alice England, Daniel Kelly, David Prendergast, and Richard Saykally, Proceedings of the National Academy of Sciences 107, 14008 (2010).[abstract]

Local Effects in the X-ray Absorption Spectrum of Salt Water. Heather J. Kulik, Nicola Marzari, Alfredo A. Correa, David Prendergast, Eric Schwegler, and Giulia Galli, Journal of Physical Chemistry B 114, 9594 (2010).[abstract]

An analysis of the NEXAFS Spectra of a molecular crystal: α-Glycine. Craig P. Schwartz, Richard J. Saykally, and David Prendergast, Journal of Chemical Physics 133, 044507 (2010).[abstract]

Warm dense matter created by isochoric laser heating. Y. Ping, A.A. Correa, T. Ogitsu, E. Draeger, E. Schwegler, T. Ao, K. Widmann, D.F. Price, E. Lee, H. Tam, P.T. Springer, D. Hanson, I. Koslow, D. Prendergast, G. Collins and A. Ng, High Energy Density Physics 6, 246 (2010).[abstract]

Monopeptide vs. Monopeptoid: Insights on Structure and Hydration of Aqueous Alanine and Sarcosine via X-Ray Absorption Spectra. Janel S. Uejio, Craig P. Schwartz, Andrew M. Duffin, Alice H. England, David Prendergast, and Richard J. Saykally, Journal of Physical Chemistry B 114, 4702 (2010).[abstract]

Nuclear quantum effects in the structure and lineshapes of the N2 near-edge x-ray absorption fine structure spectrum. Shervin Fatehi, Craig P. Schwartz, Richard J. Saykally, and David Prendergast, Journal of Chemical Physics 132, 094302 (2010).[abstract]


Bloch-state-based interpolation: An efficient generalization of the Shirley approach to interpolating electronic structure. David Prendergast and Steven G. Louie, Physical Review B 80, 235126 (2009).[abstract]

First-principles calculations of solid and liquid aluminum optical absorption spectra near the melting curve: Ambient and high-pressure results. Tadashi Ogitsu, Lorin X. Benedict, Eric Schwegler, Erik W. Draeger, and David Prendergast, Physical Review B 80, 214105 (2009).[abstract]

Auto-oligomerization and hydration of pyrrole revealed by x-ray absorption spectroscopy. C. P. Schwartz, J. S. Uejio, A. M. Duffin, A. H. England, D. Prendergast, and R. J. Saykally, Journal of Chemical Physics 131, 114509 (2009).[abstract]

On the importance of Nuclear Quantum Motion in Near Edge X-ray Absorption Fine Structure (NEXAFS) Spectroscopy of Molecules. C. P. Schwartz, J. S. Uejio, R. J. Saykally, and D. Prendergast, Journal of Chemical Physics 130, 184109 (2009).[abstract]

Electron−Hole Interaction in Carbon Nanotubes: Novel Screening and Exciton Excitation Spectra. J. Deslippe, M. Dipoppa, D. Prendergast, M. V. O. Moutinho, R. B. Capaz and S. G. Louie, Nano Letters 9, 1330 (2009).[abstract]


Effects of vibrational motion on core-level spectra of prototype organic molecules. J. S. Uejio, C. P. Schwartz, R. J. Saykally, and D. Prendergast, Chemical Physics Letters 467, 195 (2008).[abstract]

Dielectric function of warm dense gold. Y. Ping, D. Hanson, I. Koslow, T. Ogitsu, D. Prendergast, E. Schwegler, G. Collins, and A. Ng, Physics of Plasmas 15, 056303 (2008).[abstract]


Bound excitons in metallic single-walled carbon nanotubes. J. Deslippe, C. D. Spataru, D. Prendergast, and S. G. Louie, Nano Letters 7, 1626 (2007).[abstract]

Phonon dispersion relations and softening in photoexcited bismuth from first principles. E. D. Murray, S. Fahy, D. Prendergast, T. Ogitsu, D. M. Fritz, D. A. Reis, Physical Review B 75, 184301 (2007).[abstract]

Electronic Bonding Transition in Compressed SiO2 Glass. J. F. Lin, H. Fukui, D. Prendergast, T. Okuchi, Y. Q. Cai, N. Hiraoka, C. S. Yoo, A. Trave, P. Eng, M. Y. Hu, P. Chow, Physical Review B 75, 012201 (2007).[abstract]


Broadband Dielectric Function of Nonequilibrium Warm Dense Gold. Y. Ping, D. Hanson, I. Koslow, T. Ogitsu, D. Prendergast, E. Schwegler, G. Collins, and A. Ng, Physical Review Letters, Physical Review Letters 96, 255003 (2006).[abstract]

X-ray absorption spectra of water from first-principles calculations. David Prendergast and Giulia Galli, Physical Review Letters 96, 215502 (2006).[abstract]


The electronic structure of liquid water within density functional theory. David Prendergast, Jeffrey C. Grossman, and Giulia Galli, Journal of Chemical Physics 123, 014501 (2005).[abstract]


Optical properties of silicon nanoparticles in the presence of water: A first principles theoretical analysis. David Prendergast, Jeffrey C. Grossman, Andrew J. Williamson, Jean-Luc Fattebert, and Giulia Galli, Journal of the American Chemical Society 126, 13827 (2004).[abstract]


Optimization of inhomogeneous electron correlation factors in periodic solids. David Prendergast, David Bevan, and Stephen Fahy, Physical Review B 66, 155104 (2002).[abstract]


Impact of electron-electron cusp on Configuration Interaction energies. David Prendergast, M. Nolan, Claudia Filippi, Stephen Fahy, and J. C. Greer, Journal of Chemical Physics 115, 1626 (2001).[abstract]


There are currently no open positions available in the Prendergast Group. We welcome visitors and those with fellowships seeking graduate and postdoctoral positions at the Molecular Foundry. For more information, please contact David Prendergast.