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Showing 13 to 24 of 586 entries
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Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life.

Proceedings of the National Academy of Sciences of the United States of America

Jeong HM, Choi KM, Cheng T, Lee DK, Zhou R, Ock IW, Milliron DJ, Goddard WA, Kang JK.
PMID: 26080421
Proc Natl Acad Sci U S A. 2015 Jun 30;112(26):7914-9. doi: 10.1073/pnas.1503546112. Epub 2015 Jun 15.

Nanocrystals are promising structures, but they are too large for achieving maximum energy storage performance. We show that rescaling 3-nm particles through lithiation followed by delithiation leads to high-performance energy storage by realizing high capacitance close to the theoretical...

Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry.

ACS nano

Brown AM, Sundararaman R, Narang P, Goddard WA, Atwater HA.
PMID: 26654729
ACS Nano. 2016 Jan 26;10(1):957-66. doi: 10.1021/acsnano.5b06199. Epub 2015 Dec 21.

The behavior of metals across a broad frequency range from microwave to ultraviolet frequencies is of interest in plasmonics, nanophotonics, and metamaterials. Depending on the frequency, losses of collective excitations in metals can be predominantly classical resistive effects or...

Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells.

The journal of physical chemistry letters

Jeon J, Park YC, Han SS, Goddard WA, Lee YS, Kim H.
PMID: 26273975
J Phys Chem Lett. 2014 Dec 18;5(24):4285-90. doi: 10.1021/jz502197b. Epub 2014 Dec 02.

During the light-harvesting process of dye-sensitized solar cells (DSSCs), the hole localized on the dye after the charge separation yields an oxidized dye, D(+). The fast regeneration of D(+) using the redox pair (typically the I(-)/I3(-) couple) is critical...

Fractal atomic-level percolation in metallic glasses.

Science (New York, N.Y.)

Chen DZ, Shi CY, An Q, Zeng Q, Mao WL, Goddard WA, Greer JR.
PMID: 26383945
Science. 2015 Sep 18;349(6254):1306-10. doi: 10.1126/science.aab1233.

Metallic glasses are metallic alloys that exhibit exotic material properties. They may have fractal structures at the atomic level, but a physical mechanism for their organization without ordering has not been identified. We demonstrated a crossover between fractal short-range...

A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H2 Uptake at 298 K.

The journal of physical chemistry letters

Mendoza-Cortes JL, Goddard WA, Furukawa H, Yaghi OM.
PMID: 26295890
J Phys Chem Lett. 2012 Sep 20;3(18):2671-5. doi: 10.1021/jz301000m. Epub 2012 Sep 10.

Physisorption in porous materials is a promising approach for meeting H2 storage requirements for the transportation industry, because it is both fully reversible and fast at mild conditions. However, most current candidates lead to H2 binding energies that are...

It's complicated: criteria for policy decisions for the clinical integration of genome-scale sequencing for reproductive decision making.

Molecular genetics & genomic medicine

Wilfond BS, Goddard KA.
PMID: 26247041
Mol Genet Genomic Med. 2015 Jul;3(4):239-42. doi: 10.1002/mgg3.130.

No abstract available.

How safe is our "place of safety"? Clinical guidance promoting safer medical care of patients detained under section 136 of the Mental Health Act.

BMJ quality improvement reports

Mouko J, Goddard A, Nimmo-Smith V.
PMID: 26734407
BMJ Qual Improv Rep. 2015 Dec 01;4(1). doi: 10.1136/bmjquality.u209141.w3721. eCollection 2015.

A new four-bed unit was opened in Bristol, UK, in 2014, for people detained under section 136 of the Mental Health Act. Police bring individuals posing a risk to themselves or others to a Place of Safety (PoS) in...

Wave packet dynamics in the optimal superadiabatic approximation.

The Journal of chemical physics

Betz V, Goddard BD, Manthe U.
PMID: 27305998
J Chem Phys. 2016 Jun 14;144(22):224109. doi: 10.1063/1.4953577.

We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present...

Multi-species dynamical density functional theory.

The Journal of chemical physics

Goddard BD, Nold A, Kalliadasis S.
PMID: 24981546
J Chem Phys. 2013 Apr 14;138(14):144904. doi: 10.1063/1.4800109.

We study the dynamics of a multi-species colloidal fluid in the full position-momentum phase space. We include both inertia and hydrodynamic interactions, which strongly influence the non-equilibrium properties of the system. Under minimal assumptions, we derive a dynamical density...

Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material.

Journal of computational chemistry

Mendoza-Cortes JL, An Q, Goddard WA, Ye C, Zybin S.
PMID: 25788128
J Comput Chem. 2016 Jan 15;37(2):163-7. doi: 10.1002/jcc.23893. Epub 2015 Mar 18.

Previous calculations suggested that di-tetrazine-tetroxide (DTTO), aka tetrazino-tetrazine-tetraoxide, might have a particularly large density (2.3 g/cm(3) ) and high energy release (8.8 kJ/kg), but it has not yet been synthesized successfully. We report here density functional theory (DFT) (M06,...

Solid-state characterization and photoinduced intramolecular electron transfer in a nanoconfined octacationic homo[2]catenane.

Journal of the American Chemical Society

Barnes JC, Frasconi M, Young RM, Khdary NH, Liu WG, Dyar SM, McGonigal PR, Gibbs-Hall IC, Diercks CS, Sarjeant AA, Stern CL, Goddard WA, Wasielewski MR, Stoddart JF.
PMID: 25010450
J Am Chem Soc. 2014 Jul 30;136(30):10569-72. doi: 10.1021/ja505093d. Epub 2014 Jul 21.

An octacationic homo[2]catenane comprised of two mechanically interlocked cyclobis(paraquat-p-phenylene) rings has been obtained from the oxidation of the septacationic monoradical with nitrosonium hexafluoroantimonate. The nanoconfinement of normally repulsive bipyridinium units results in the enforced π-overlap of eight positively charged...

Molecular Assemblies Containing Unsupported [Fe(III)-(&mgr;(2):eta(2)-RCO(2))-Cu(II)] Bridges.

Inorganic chemistry

Scott MJ, Goddard CA, Holm RH.
PMID: 11666470
Inorg Chem. 1996 Apr 24;35(9):2558-2567. doi: 10.1021/ic9512035.

Formate is an inhibitor of cytochrome oxidases and also effects conversion of the bovine heart enzyme from the "fast" to the "slow" cyanide-binding form. The molecular basis of these effects is unknown; one possibility is that formate inserts as...

Showing 13 to 24 of 586 entries