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Research Output 1964 2019

2019

Some generic measures of the extent of chemical disequilibrium applied to living and abiotic systems

Intoy, B. F. & Halley, J. W., Jun 28 2019, In : Physical Review E. 99, 6, 062419.

Research output: Contribution to journalArticle

Titan
copolymers
Saturn satellites
proteome
prokaryotes
2017
1 Citation (Scopus)

Energetics in a model of prebiotic evolution

Intoy, B. F. & Halley, J. W., Dec 11 2017, In : Physical Review E. 96, 6, 062402.

Research output: Contribution to journalArticle

Non-equilibrium
Reaction Network
Polymers
food
chemical equilibrium

Theoretical modeling of the solid-liquid interface: Chemically specific simulation methods

Halley, J. W., Walbran, S. & Price, D. L., Jan 1 2017, Interfacial Electrochemistry: Theory: Experiment, and Applications. CRC Press, p. 1-17 17 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Copper
Adsorption
Electrons
Water
Liquids
2016
3 Citations (Scopus)

Effects of spatial diffusion on nonequilibrium steady states in a model for prebiotic evolution

Intoy, B. F., Wynveen, A. & Halley, J. W., Oct 28 2016, In : Physical Review E. 94, 4, 042424.

Research output: Contribution to journalArticle

Nonequilibrium Steady State
Reactor
reactors
harbors
Population Growth
2015
11 Citations (Scopus)

Electronic Structure, Phonon Dynamical Properties, and CO2 Capture Capability of Na2-x MxZr O3 (M=Li,K): Density-Functional Calculations and Experimental Validations

Duan, Y., Lekse, J., Wang, X., Li, B., Alcántar-Vázquez, B., Pfeiffer, H. & Halley, J. W., Apr 22 2015, In : Physical Review Applied. 3, 4, 044013.

Research output: Contribution to journalArticle

electronic structure
binding energy
temperature
configurations
electronics
2014
Nonequilibrium Steady State
Model
Review

Molecular-dynamics calculation of the vacancy heat of transport

Schelling, P. K., Ernotte, J., Shokeen, L., Woods Halley, J. & Tucker, W. C., Jul 14 2014, In : Journal of Applied Physics. 116, 2, 023506.

Research output: Contribution to journalArticle

molecular dynamics
heat
Morse potential
derivation
simulation
4 Citations (Scopus)

Nonequilibrium steady states in a model for prebiotic evolution

Wynveen, A. S., Fedorov, I. & Halley, J. W., Feb 27 2014, In : Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 89, 2, 022725.

Research output: Contribution to journalArticle

Prebiotics
Nonequilibrium Steady State
Reaction Network
Origin of Life
Model
2013

Can biochemistry usefully guide the search for better polymer electrolytes?

Halley, J. W., Jan 1 2013, In : Membranes. 3, 3, p. 242-248 7 p.

Research output: Contribution to journalArticle

Biochemistry
Electrolytes
Polymers
Lithium-ion batteries
80 Citations (Scopus)

CO2 capture properties of lithium silicates with different ratios of Li2O/SiO2: An ab initio thermodynamic and experimental approach

Duan, Y., Pfeiffer, H., Li, B., Romero-Ibarra, I. C., Sorescu, D. C., Luebke, D. R. & Halley, J. W., Aug 28 2013, In : Physical Chemistry Chemical Physics. 15, 32, p. 13538-13558 21 p.

Research output: Contribution to journalArticle

Silicates
Lithium
silicates
lithium
Thermodynamics
2012
33 Citations (Scopus)

Ab initio thermodynamic study of the CO 2 capture properties of potassium carbonate sesquihydrate, K 2CO 3·1.5H 2O

Duan, Y., Luebke, D. R., Pennline, H. W., Li, B., Janik, M. J. & Halley, J. W., Jul 12 2012, In : Journal of Physical Chemistry C. 116, 27, p. 14461-14470 10 p.

Research output: Contribution to journalArticle

Potash
Carbon Monoxide
carbonates
potassium
sorbents
2 Citations (Scopus)

Self consistent tight binding model for dissociable water

Lin, Y., Wynveen, A., Halley, J. W., Curtiss, L. A. & Redfern, P. C., May 7 2012, In : Journal of Chemical Physics. 136, 17, 174507.

Research output: Contribution to journalArticle

conductivity
Water
Protons
water
Phase diagrams
3 Citations (Scopus)

Use of magnetite as anode for electrolysis of water

Halley, J. W., Schofield, A. & Berntson, B., Jun 15 2012, In : Journal of Applied Physics. 111, 12, 124911.

Research output: Contribution to journalArticle

electrolysis
magnetite
anodes
gases
water
2011
2 Citations (Scopus)
Superfluid helium
Helium
slabs
helium
Vapors
3 Citations (Scopus)

Relativistic tight-binding model: Application to Pt surfaces

Tchernatinsky, A. & Halley, J. W., May 31 2011, In : Physical Review B - Condensed Matter and Materials Physics. 83, 20, 205431.

Research output: Contribution to journalArticle

Platinum
platinum
relativistic effects
Surface structure
Band structure
2010

Mechanisms of ionic transport in membranes for batteries and fuel cells

Halley, J. W., Jia, L. & Bowman, S., Dec 1 2010, Polymer Materials and Membranes for Energy Devices. p. 22-33 12 p. (Materials Research Society Symposium Proceedings; vol. 1269).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Lithium
fuel cells
electric batteries
Protons
Fuel cells
2007

Energy level statistics of quantum dots

Tsau, C. Y., Nghiem, D., Joynt, R. & Woods Halley, J., May 8 2007, In : Journal of Physics Condensed Matter. 19, 18, 186215.

Research output: Contribution to journalArticle

Electron energy levels
Semiconductor quantum dots
energy levels
quantum dots
Statistics
1 Citation (Scopus)

Possible transmission experiments with low-velocity helium droplets

Wynveen, A., Lidke, K. A., Lutsyshyn, Y. & Halley, J. W., Feb 9 2007, In : Physical Review B - Condensed Matter and Materials Physics. 75, 5, 054506.

Research output: Contribution to journalArticle

Helium
low speed
helium
condensates
rotons
11 Citations (Scopus)

Self-consistent tight binding molecular dynamics study of TiO2 nanoclusters in water

Erdin, S., Lin, Y., Halley, J. W., Zapol, P., Redfern, P. & Curtiss, L., Sep 1 2007, In : Journal of Electroanalytical Chemistry. 607, 1-2, p. 147-157 11 p.

Research output: Contribution to journalArticle

Nanoclusters
Molecular dynamics
Water
Titanium dioxide
Nanoparticles
2006
48 Citations (Scopus)

Modeling the structure and electronic properties of Ti O2 nanoparticles

Barnard, A. S., Erdin, S., Lin, Y., Zapol, P. & Halley, J. W., May 16 2006, In : Physical Review B - Condensed Matter and Materials Physics. 73, 20, 205405.

Research output: Contribution to journalArticle

Electronic properties
Nanoparticles
nanoparticles
electronics
Density functional theory
6 Citations (Scopus)
statistical mechanics
textbooks
physics
complex systems
engineers
2005

Helium-vapor dynamics: Can BEC be produced in a moving frame without confinement?

Halley, J. W., Lutyshyn, Y. & Wynveen, A., Apr 1 2005, In : Laser Physics. 15, 4, p. 636-642 7 p.

Research output: Contribution to journalArticle

Bose-Einstein condensation
Helium
condensation
helium
Vapors
41 Citations (Scopus)

Mechanisms of lithium transport in amorphous polyethylene oxide

Duan, Y., Halley, J. W., Curtiss, L. & Redfern, P., Aug 8 2005, In : Journal of Chemical Physics. 122, 5, 054702.

Research output: Contribution to journalArticle

Lithium
polyethylenes
lithium
oxides
Free energy
2 Citations (Scopus)

Phonon mediated helium atom transmission through superfluid helium four

Lidke, K. A., Wynveen, A., Baisch, N., Koay, C., Giese, C. F. & Halley, J. W., Sep 1 2005, In : Journal of Low Temperature Physics. 140, 5-6, p. 429-449 21 p.

Research output: Contribution to journalArticle

Superfluid helium
Helium
helium atoms
helium
Atoms
9 Citations (Scopus)

Self-consistent tight-binding study of low-index titanium surfaces

Erdin, S., Lin, Y. & Halley, J. W., Jul 15 2005, In : Physical Review B - Condensed Matter and Materials Physics. 72, 3, 035405.

Research output: Contribution to journalArticle

Titanium
titanium
Dipole moment
Interfacial energy
Surface structure
2003
3 Citations (Scopus)

Dynamics of low-energy helium vapor pulses

Wynveen, A., Lidke, K. A., Williams, M. C., Giese, C. F. & Halley, J. W., Feb 1 2003, In : Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 67, 2 2, p. 263111-2631112 2368002 p., 026311.

Research output: Contribution to journalArticle

helium
vapors
pulses
Energy
Chromium
3 Citations (Scopus)

Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method

Cong, B. T., Huy, P. N. A., Schelling, P. K. & Halley, J. W., Jan 2003, In : Bulletin of Materials Science. 26, 1, p. 155-158 4 p.

Research output: Contribution to journalArticle

Titanium
Band structure
Perovskite
Lattice constants
Oxygen
2002
3 Citations (Scopus)

Role of atomic level simulation in development of batteries

Halley, J. W. & Duan, Y., Aug 22 2002, In : Journal of Power Sources. 110, 2, p. 383-388 6 p.

Research output: Contribution to journalArticle

Electrolytes
electric batteries
lithium
electrolytes
oxides

Role of atomic level simulation in development of batteries

Halley, J. W. & Duan, Y., Jul 20 2002, In : Journal of Power Sources. 110, 1, p. 383-388 6 p.

Research output: Contribution to journalArticle

Lithium
electric batteries
lithium
Electrolytes
electrolytes
5 Citations (Scopus)

Self consistent direct dynamics studies of interfaces

Halley, J. W., Lin, Y. & Zhuang, M., Jan 1 2002, In : Faraday Discussions. 121, 1, p. 85-95 11 p.

Research output: Contribution to journalArticle

titanium oxides
rutile
molecular dynamics
Computational methods
predictions

Signatures of Bose-Einstein condensation in very low energy atomic scattering from trapped gases

Wynveen, A. & Halley, J. W., Jan 1 2002, In : Laser Physics. 12, 1, p. 223-230 8 p.

Research output: Contribution to journalArticle

Bose-Einstein condensation
nuclear energy
Nuclear energy
condensation
signatures
2001
1 Citation (Scopus)
Photoluminescence
photoluminescence
Electrodes
Hot carriers
electrodes
1 Citation (Scopus)

Chemical physics of the electrode-electrolyte interface

Halley, J. W., Walbran, S. & Price, D. L., Dec 1 2001, In : Advances in Chemical Physics. 116, p. 337-387 51 p.

Research output: Contribution to journalArticle

Physics
Electrolytes
Electrodes
electrolytes
physics

Direct dynamics simulations of the copper-water interface: Successes and problems

Walbran, S. & Halley, J. W., Dec 1 2001, In : ACS Symposium Series. 789, p. 10-25 16 p.

Research output: Contribution to journalArticle

Interfaces (computer)
Copper
Electrodes
Water
Computer simulation

Modeling of semiconductor-electrolyte interfaces with tight-binding molecular dynamics

Schelling, P. K. & Halley, J. W., Dec 1 2001, In : ACS Symposium Series. 789, p. 142-155 14 p.

Research output: Contribution to journalArticle

Electrolytes
Molecular dynamics
Semiconductor materials
Oxides
Ions
26 Citations (Scopus)
Ions
predictions
Hamiltonians
Magnetic structure
adjusting
Ions
predictions
Hamiltonians
Magnetic structure
adjusting
17 Citations (Scopus)

Simulation of polyethylene oxide: Improved structure using better models for hydrogen and flexible walls

Halley, J. W., Duan, Y., Nielsen, B., Redfern, P. C. & Curtiss, L. A., Aug 22 2001, In : Journal of Chemical Physics. 115, 8, p. 3957-3966 10 p.

Research output: Contribution to journalArticle

polyethylenes
Hydrogen
oxides
Polyethylene
hydrogen
2000
4 Citations (Scopus)

Gas Dynamics of Pulsed Low Energy Helium Beams

Lidke, K. A., Williams, M. C., Wynveen, A. S. & Halley, J. W., Dec 1 2000, In : Journal of Low Temperature Physics. 121, 5-6, p. 351-356 6 p.

Research output: Contribution to journalArticle

Helium
Gas dynamics
gas dynamics
helium
Superfluid helium

Identical particle scattering from a weakly coupled Bose-Einstein condensed gas

Wynveen, A., Setty, A., Howard, A., Halley, J. W. & Campbell, C. E., Jan 1 2000, In : Physical Review A - Atomic, Molecular, and Optical Physics. 62, 2, 1 p.

Research output: Contribution to journalArticle

scattering
gases
square wells
cross sections
approximation
10 Citations (Scopus)

Identical particle scattering from a weakly coupled Bose-Einstein condensed gas

Wynveen, A., Setty, A., Howard, A., Halley, J. W. & Campbell, C. E., Aug 1 2000, In : Physical Review A - Atomic, Molecular, and Optical Physics. 62, 2, p. 23602-23601 2 p.

Research output: Contribution to journalArticle

cross sections
scattering
gases
approximation
temperature
13 Citations (Scopus)

Localization of polarons: A calculation in the adiabatic approximation

Schelling, P. & Halley, J., Jan 1 2000, In : Physical Review B - Condensed Matter and Materials Physics. 62, 5, p. 3241-3245 5 p.

Research output: Contribution to journalArticle

Polarons
polarons
Gene Conversion
approximation
Temperature
12 Citations (Scopus)

Simulation methods for chemically specific modeling of electrochemical interfaces

Halley, J. W., Schelling, P. & Duan, Y., Nov 1 2000, In : Electrochimica Acta. 46, 2-3, p. 239-245 7 p.

Research output: Contribution to journalArticle

Oxides
Electronic structure
Molecular dynamics
Electronic scales
Electrolytes
4 Citations (Scopus)

Simulation of battery components and interfaces on the atomic scale: Examples of what we can learn

Halley, J. W. & Duan, Y., Aug 2000, In : Journal of Power Sources. 89, 2, p. 139-142 4 p.

Research output: Contribution to journalArticle

electric batteries
Polymers
Electrolytes
polymers
electrolytes
1999
30 Citations (Scopus)

Lithium perchlorate ion pairing in a model of amorphous polyethylene oxide

Halley, J. W., Duan, Y., Curtiss, L. A. & Baboul, A. G., Aug 15 1999, In : Journal of Chemical Physics. 111, 7, p. 3302-3308 7 p.

Research output: Contribution to journalArticle

lithium perchlorates
polyethylenes
Ions
Lithium
oxides
1998
55 Citations (Scopus)

Atomic structure of solid and liquid polyethylene oxide

Johnson, J. A., Saboungi, M. L., Price, D. L., Ansell, S., Russell, T. P., Halley, J. W. & Nielsen, B., Dec 1 1998, In : Journal of Chemical Physics. 109, 16, p. 7005-7010 6 p.

Research output: Contribution to journalArticle

Crystal atomic structure
atomic structure
polyethylenes
Incoherent scattering
incoherent scattering

Experimental and theoretical studies of levitated quantum fluids

Schmidt, J., Halley, J. W. & Giese, C. F., Dec 1 1998, In : Fizika Nizkikh Temperatur (Kharkov). 24, 2, p. 166-170 5 p.

Research output: Contribution to journalArticle

cryogenic fluids
fluids
magnetic field configurations
levitation
hydrogen

Experimental and theoretical studies of levitated quantum fluids

Schmidt, J., Halley, J. W. & Giese, C. F., Feb 1998, In : Low Temperature Physics. 24, 2, p. 121-125 5 p.

Research output: Contribution to journalArticle

cryogenic fluids
fluids
magnetic field configurations
levitation
hydrogen
40 Citations (Scopus)

First-principles simulations of the electrode|electrolyte interface

Halley, J. W., Mazzolo, A., Zhou, Y. & Price, D., Jun 1 1998, In : Journal of Electroanalytical Chemistry. 450, 2, p. 273-280 8 p.

Research output: Contribution to journalArticle

Electrolytes
Electrodes
Water
Copper
Binding sites
10 Citations (Scopus)

Model for the electrostatic response of the copper-water interface

Walbran, S., Mazzolo, A., Halley, J. W. & Price, D. L., Dec 1 1998, In : Journal of Chemical Physics. 109, 18, p. 8076-8080 5 p.

Research output: Contribution to journalArticle

Copper
Electrostatics
electrostatics
copper
Molecular dynamics