Section: Publications

2014 Publications

Ab initio prediction of the Li5Ge2 Zintl compound
William W. Tipton, Catherine A. Matulis, Richard G. Hennig
Computational Materials Science, 93, pp 133-136, 2014
DOI: 10.1016/j.commatsci.2014.06.014

Importance of high-angular-momentum channels in pseudopotentials for quantum Monte Carlo
William W. Tipton, Neil D. Drummond, and Richard G. Hennig
Physical Review B, 90(12), pp 125110 (8pgs), 2014
DOI: 10.1021/nn501543d

Nanoparticle Metamorphosis: An in Situ High-Temperature Transmission Electron Microscopy Study of the Structural Evolution of Heterogeneous Au:Fe2O3 Nanoparticles
WJ Baumgardner, Y Yu, R Hovden, S Honrao, RG Hennig, HD Abruña, D Muller, and T Hanrath
ACS Nano, 8(5), pp 5315-5322, 2014
DOI: 10.1021/nn501543d

Chemical transformations of nanomaterials for energy applications
M Fayette and RD Robinson
Journal of Materials Chemistry A, 2(17), pp 5965-5978, 2014
DOI: 10.1039/C3TA13982D

Misfit layered Ca3Co4O9 as a high figure of merit p-type transparent conducting oxide film through solution processing
M Aksit, SK Kolli, IM Slauch, and RD Robinson
Applied Physics Letters, 104(16), pp 161901 (5 pages), 2014
DOI: 10.1063/1.4871506

Tuning the electronic structure of SrTiO3/SrFeO3-x superlattices via composition and vacancy control
RF Berger, DP Broberg and JB Neaton
APL Materials 2, 046101 (7 pages), 2014
DOI: 10.1063/1.4869955

An Electrochemical Quartz Crystal Microbalance Study of a Prospective Alkaline Anion Exchange Membrane Material for Fuel Cells: Anion Exchange Dynamics and Membrane Swelling
J John, KM Hugar, J Rivera-Meléndez, HA Kostalik, IV, ED Rus, H Wang, GW Coates, and HD Abruña
Journal of the American Chemical Society, 136(14), pp 5309-5322, 2014
DOI: 10.1021/ja4117457

Suppression of Lithium Dendrite Growth Using Cross-Linked Polyethylene/Poly(ethylene oxide) Electrolytes: A New Approach for Practical Lithium-Metal Polymer Batteries
R Khurana, JL Schaefer, LA Archer, and GW Coates
Journal of American Chemical Society, 136(20), pp 7395-7402, 2014
DOI: 10.1021/ja502133j

A recipe for free-energy functionals of polarizable molecular fluids
R Sundararaman, K Letchworth-Weaver and TA Arias
Journal of Chemical Physics 140(14), 144504 (12 pages), 2014
DOI: 10.1063/1.4870653

Stability Analysis of Electrodeposition across a Structured Electrolyte with Immobilized Anions
MD Tikekar, LA Archer and DL Koch
Journal of the Electrochemical Society, 161(6), A847-A855, 2014
DOI: 10.1149/2.085405jes

Key Parameters Governing the Energy Density of Rechargeable Li/S Batteries
J Gao and HD Abruña
Journal of Physical Chemistry Letters, 5(5), pp 882-885, 2014
DOI: 10.1021/jz5001819

Theoretical Studies of Carbonyl-Based Organic Molecules for Energy Storage Applications: The Heteroatom and Substituent Effect
K Hernández-Burgos, SE Burkhardt, GG Rodríguez-Calero, RG Hennig, and HD Abruña
Journal of Physical Chemistry C, 118(12), pp 6046-6051, 2014
DOI: 10.1021/jp4117613

Nanoscale Imaging of Lithium Ion Distribution During In Situ Operation of Battery Electrode and Electrolyte
ME Holtz, Y Yu, D Gunceler, J Gao, R Sundararaman, KA Schwarz, TA Arias, HD Abruña, and DA Muller
Nano Letters, 14(3), pp 1453-1459, 2014
DOI: 10.1021/nl404577c

Direct growth of germanium and silicon nanowires on metal films
BT Richards, B Gaskey, B Levin, K Whitham, DA Muller and T Hanrath
Journal of Materials Chemistry C, 2, pp 1869-1878, 2014
DOI: 10.1039/C3TC31666A

Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water
R Sundararaman and TA Arias
Computer Physics Communications, 185(3), pp 818-825, 2014
DOI: 10.1016/j.cpc.2013.11.013

Direct Measurements of Surface Scattering in Si Nanosheets Using a Microscale Phonon Spectrometer: Implications for Casimir-Limit Predicted by Ziman Theory
JB Hertzberg, M Aksit, OO Otelaja, DA Stewart, and RD Robinson
Nano Letters, 14(2), pp 403-415, 2014
DOI: 10.1021/nl402701a

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
K Mathew, R Sundararaman, K Letchworth-Weaver, TA Arias and RG Hennig
Journal of Chemical Physics 140(8), 084106 (8 pages), 2014
DOI: 10.1063/1.4865107

Chalcogenidometallate Clusters as Surface Ligands for PbSe Nanocrystal Field-Effect Transistors
CR Ocier, K Whitham, THanrath, and RD Robinson
Journal of Physical Chemistry C, 118(7), pp 3377-3385, 2014
DOI: 10.1021/jp406369a

Structure and Stability Prediction of Compounds with Evolutionary Algorithms
CR Ocier, K Whitham, T Hanrath, and RD Robinson
Topics in Current Chemistry, 345, pp 181-222, 2014
DOI: 10.1007/128_2013_489

Ionic-Liquid-Nanoparticle Hybrid Electrolytes: Applications in Lithium Metal Batteries
Y Lu, K Korf, Y Kambe, Z Tu and LA Archer
Angewandte Chemie International Edition, 53(2), pp 488-492, 2014
DOI: 10.1002/anie.201307137

Electrogenerated Chemiluminescence of Bithiophenes with Methylthio Functionalities
NL Ritzert, T-T Truong, GW Coates, and HD Abruña
Journal of Physical Chemistry C, 118(2), pp 924-932, 2014
DOI: 10.1021/jp412100x

25th Anniversary Article: Polymer-Particle Composites: Phase Stability and Applications in Electrochemical Energy Storage
S Srivastava, JL Schaefer, Z Yang, Z Tu and LA Archer
Advanced Materials, 26(2), pp 201-234, 2014
DOI: 10.1002/adma.201303070

Nanoporous Polymer-Ceramic Composite Electrolytes for Lithium Metal Batteries
Z Tu, Y Kambe, Y Lu, LA Archer
Advanced Energy Materials, 4(2), pp 1300654 (6pages), 2014
DOI: 10.1002/aenm.201300654

Synthesis and Characterization of Gyroidal Mesoporous Carbons and Carbon Monoliths with Tunable Ultralarge Pore Size
JG Werner, TN Hoheisel, and U Wiesner
ACS Nano, 8(1), pp 731-743, 2014
DOI: 10.1021/nn405392t

Computational prediction and characterization of single-layer CrS2
HL Zhuang, MD Johannes, MN Blonsky and RG Hennig
Applied Physics Letters, 104, 022116 (5 pages), 2014
DOI: 10.1063/1.4861659