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1

Vapor−Liquid Equilibrium of Ethanol by Molecular Dynamics Simulation and Voronoi Tessellation

Fern, Jared T., Keffer, David J., Steele, William V.

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 568 KB

english, 2007

2

Measuring Coexisting Densities from a Two-Phase Molecular Dynamics Simulation by Voronoi Tessellations

Fern, Jared T., Keffer, David J., Steele, William V.

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 435 KB

english, 2007

3

A compendium of potential energy maps of zeolites and molecular sieves

D. Keffer, Vishwas Gupta, David Kim, Elizabeth Lenz, H. Ted Davis, Alon V. McCormick

Journal:

Journal of Molecular Graphics

Year:

1996

Language:

english

File:

PDF, 955 KB

english, 1996

4

A Molecular Dynamics Study of a Nafion Polyelectrolyte Membrane and the Aqueous Phase Structure for Proton Transport

Cui, Shengting, Liu, Junwu, Selvan, Myvizhi Esai, Keffer, David J., Edwards, Brian J., Steele, William V.

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 1.57 MB

english, 2007

5

Hierarchical Model for the Analysis of Scattering Data of Complex Materials

Akinola Oyedele,Nicholas W. Mcnutt,Orlando Rios,David J. Keffer

Journal:

JOM Journal of the Minerals, Metals and Materials Society

Year:

2016

Language:

english

File:

PDF, 1.04 MB

english, 2016

6

Competitive adsorption of CO2/CH4 mixture on dry and wet coal from subcritical to supercritical conditions

Lee, Hyeon-Hui, Kim, Hae-Jung, Shi, Yao, Keffer, David, Lee, Chang-Ha

Journal:

Chemical Engineering Journal

Year:

2013

Language:

english

File:

PDF, 1.22 MB

english, 2013

7

Elucidating nano and meso-structures of lignin carbon composites: A comprehensive study of feedstock and temperature dependence

GarcÃa-NegrÃ³n, Valerie, Kizzire, Dayton G., Rios, Orlando, Keffer, David J., Harper, David P.

Journal:

Year:

2020

File:

PDF, 13.15 MB

2020

8

Structure of the Ionomer Film in Catalyst Layers of Proton Exchange Membrane Fuel Cells

He, Qianping, Suraweera, Nethika S., Joy, David C., Keffer, David J.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 610 KB

english, 2013

9

Methane and carbon dioxide adsorption and diffusion in amorphous, metal-decorated nanoporous silica

Suraweera, Nethika S., Albert, Austin A., Peretich, Michael E., Abbott, Joshua, Humble, James R., Barnes, Craig E., Keffer, David J.

Journal:

Molecular Simulation

Year:

2014

Language:

english

File:

PDF, 501 KB

english, 2014

10

Agreement between Analytical Theory and Molecular Dynamics Simulation for Adsorption and Diffusion in Crystalline Nanoporous Materials

Kamat, Mithun, Dang, Weijing, Keffer, David

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 231 KB

english, 2004

11

Processing-Structure-Property Relationships for Lignin-based Carbonaceous Materials used in Energy Storage Applications

Garcia-Negron, Valerie, Phillip, Nathan D, Li, Jianlin, Daniel, Claus, Wood, David, Keffer, David J, Rios, Orlando, Harper, David P.

Journal:

Energy Technology

Year:

2016

Language:

english

File:

PDF, 5.21 MB

english, 2016

12

Structure of oxidised silver (1 1 1) and (1 1 0) surfaces

Isbill, Sara B., Roy, Sharani, Keffer, David J.

Journal:

Molecular Simulation

Year:

2017

Language:

english

File:

PDF, 3.45 MB

english, 2017

13

A comparison between entropies of aromatic compounds from quantum mechanical calculations and experiment

Mohamad H. Kassaee, David J. Keffer, William V. Steele

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 196 KB

english, 2007

14

A coarse-grained model for polyethylene glycol polymer

Wang, Qifei, Keffer, David J., Nicholson, Donald M.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

15

Toward a Predictive Understanding of Water and Charge Transport in Proton Exchange Membranes

Esai Selvan, Myvizhi, Calvo-Muñoz, Elisa, Keffer, David J.

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 1.00 MB

english, 2011

16

High Temperature Proton Exchange Membranes with Enhanced Proton Conductivities at Low Humidity and High Temperature based on Polymer Blends and Block Copolymers of Poly(1,3-cyclohexadiene) and Poly(ethylene glycol)

Deng, Shawn, Hassan, Mohammad K., Nalawade, Amol, Perry, Kelly A., More, Karren L., Mauritz, Kenneth A., McDonnell, Marshall T., Keffer, David J., Mays, Jimmy W.

Journal:

Year:

2015

Language:

english

File:

PDF, 3.03 MB

english, 2015

17

Molecular Dynamics Simulations of Hydration Effects on Solvation, Diffusivity, and Permeability in Chitosan/Chitin Films

McDonnell, Marshall T., Greeley, Duncan A., Kit, Kevin M., Keffer, David J

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 1.63 MB

english, 2016

18

Nanoparticle adhesion in proton exchange membrane fuel cell electrodes

He, Qianping, Joy, David C., Keffer, David J.

Journal:

Journal of Power Sources

Year:

2013

Language:

english

File:

PDF, 2.57 MB

english, 2013

19

A Reactive Molecular Dynamics Study of the Thermal Decomposition of Perfluorodimethyl Ether †

Jiang, Bangwu, Selvan, Myvizhi Esai, Keffer, David J., Edwards, Brian J.

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 2.31 MB

english, 2009

20

Effects of ultramicroelectrode dimensions on the electropolymerization of polypyrrole

Fletcher, Benjamin L., Fern, Jared T., Rhodes, Kevin, McKnight, Timothy E., Fowlkes, Jason D., Retterer, Scott T., Keffer, David J., Simpson, Michael L., Doktycz, Mitchel J.

Journal:

Journal of Applied Physics

Year:

2009

Language:

english

File:

PDF, 358 KB

english, 2009

21

Conversion of Lignin Precursors to Carbon Fibers with Nanoscale Graphitic Domains

Chatterjee, Sabornie, Jones, Eric B., Clingenpeel, Amy C., McKenna, Amy M., Rios, Orlando, McNutt, Nicholas W., Keffer, David J., Johs, Alexander

Journal:

ACS Sustainable Chemistry & Engineering

Year:

2014

Language:

english

File:

PDF, 1.78 MB

english, 2014

22

Structural analysis of lignin-derived carbon composite anodes

McNutt, Nicholas W., Rios, Orlando, Feygenson, Mikhail, Proffen, Thomas E., Keffer, David J.

Journal:

Journal of Applied Crystallography

Year:

2014

Language:

english

File:

PDF, 947 KB

english, 2014

23

Reactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions

McDonnell, Marshall T., Keffer, David J.

Journal:

Molecular Simulation

Year:

2018

Language:

english

File:

PDF, 2.54 MB

english, 2018

24

Lithium and sodium ion binding in nanostructured carbon composites

Kizzire, Dayton G., Richter, Alexander M., Harper, David P., Keffer, David J.

Journal:

Molecular Simulation

Year:

2020

File:

PDF, 3.00 MB

2020

25

A molecular dynamics study of the stress–optical behavior of a linear short-chain polyethylene melt under shear

Chunggi Baig, Brian J. Edwards, David J. Keffer

Journal:

Rheologica Acta

Year:

2007

Language:

english

File:

PDF, 465 KB

english, 2007

26

Structure and Diffusion in Cross-Linked and Sulfonated Poly(1,3-cyclohexadiene)/Polyethylene Glycol-Based Proton Exchange Membranes

Wang, Qifei, Keffer, David J., Deng, Suxiang, Mays, Jimmy

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 4.48 MB

english, 2013

27

An examination of the validity of nonequilibrium molecular-dynamics simulation algorithms for arbitrary steady-state flows

Edwards, Brian J., Baig, Chunggi, Keffer, David J.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 314 KB

english, 2005

28

Molecular simulations of adsorption and diffusion of RDX in IRMOF-1

Xiong, Ruichang, Fern, Jared T., Keffer, David J., Fuentes-Cabrera, Miguel, Nicholson, Donald M.

Journal:

Molecular Simulation

Year:

2009

Language:

english

File:

PDF, 993 KB

english, 2009

29

Structure and proton transport in proton exchange membranes based on cross-linked sulfonated poly (1, 3-cyclohexadiene) with varying local acid environment

Wang, Qifei, Keffer, David J., Deng, Suxiang, Mays, Jimmy

Journal:

Year:

2013

Language:

english

File:

PDF, 1.03 MB

english, 2013

30

Obtaining transport diffusion coefficients from self-diffusion coefficients in nanoporous adsorption systems

Adhangale, Parag, Keffer, David J.

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 279 KB

english, 2004

31

Guest-Host Interactions in Mixed CH 4 – CO 2 Hydrates: Insights from Molecular Dynamic Simulations

Cladek, Bernadette R., Everett, Susan Michelle, McDonnell, Marshall T, Tucker, Matthew G, Keffer, David J, Rawn, Claudia J

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 4.05 MB

english, 2018

32

Effects of repeated electrical defibrillations on cardiac troponin I levels

Jose A Joglar, David J Kessler, Patrick J Welch, Joseph H Keffer, Michael E Jessen, Mohamed H Hamdan, Richard L Page

Journal:

The American Journal of Cardiology

Year:

1999

Language:

english

File:

PDF, 59 KB

english, 1999

33

Intrinsic relationships between proton conductivity and nanopore size and functionalization

McDonnell, Marshall T., Keffer, David J.

Journal:

Microporous and Mesoporous Materials

Year:

2013

Language:

english

File:

PDF, 1.13 MB

english, 2013

34

Influence of the Polymer Surface Charge on the Synthesis and Properties of Polymer–Silica Composites

Osei-Prempeh, Gifty, Ingles, James, Keffer, Megan, Dunlap, David, Thomas, Garth, Davari, Asad

Journal:

Industrial & Engineering Chemistry Research

Year:

2015

Language:

english

File:

PDF, 4.80 MB

english, 2015

35

Interfacial Li-ion localization in hierarchical carbon anodes

McNutt, Nicholas W., Rios, Orlando, Maroulas, Vasileios, Keffer, David J.

Journal:

Year:

2017

Language:

english

File:

PDF, 1.61 MB

english, 2017

36

Molecular Rotational Dynamics in Mixed CH4 – CO2 Hydrates: Insights from Molecular Dynamics Simulations

Cladek, Bernadette R., Everett, Susan Michelle, McDonnell, Marshall T., Tucker, Matthew G., Keffer, David J, Rawn, Claudia J

Journal:

The Journal of Physical Chemistry C

Year:

2019

File:

PDF, 4.60 MB

2019

37

Rotating Phenyl Rings as a Guest-Dependent Switch in Two-Dimensional Metal–Organic Frameworks

Murdock, Christopher R., McNutt, Nicholas W., Keffer, David J., Jenkins, David M.

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 561 KB

english, 2014

38

Molecular simulations of H2 adsorption in metal-porphyrin frameworks: A potential new material evaluation

Xiong, Ruichang, Keffer, David J.

Journal:

Journal of Renewable and Sustainable Energy

Year:

2011

Language:

english

File:

PDF, 3.03 MB

english, 2011

39

The composition dependence of self and transport diffusivities from molecular dynamics simulations

David J. Keffer, Parag Adhangale

Journal:

Chemical Engineering Journal

Year:

2004

Language:

english

File:

PDF, 244 KB

english, 2004

40

Estimation and analysis of the rheological properties of a perfluoropolyether through molecular dynamics simulation

Bangwu Jiang, David J. Keffer, Brian J. Edwards

Journal:

Journal of Fluorine Chemistry

Year:

2006

Language:

english

File:

PDF, 555 KB

english, 2006

41

An analytical theory for diffusion of fluids in crystalline nanoporous materials

KAMAT, MITHUN, KEFFER, DAVID

Journal:

Molecular Physics

Year:

2003

Language:

english

File:

PDF, 1.07 MB

english, 2003

42

Molecular Dynamic Simulations of the Effect on the Hydration of Nafion in the Presence of a Platinum Nanoparticle

Selvan, Myvizhi Esai, He, Qianping, Calvo-Muñoz, Elisa M., Keffer, David J.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 6.52 MB

english, 2012

43

Comparison of the Hydration and Diffusion of Protons in Perfluorosulfonic Acid Membranes with Molecular Dynamics Simulations

Cui, Shengting, Liu, Junwu, Selvan, Myvizhi Esai, Paddison, Stephen J., Keffer, David J., Edwards, Brian J.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 2.77 MB

english, 2008

44

Insights into the structure of mixed CO 2 /CH 4 in gas hydrates

Everett, S. Michelle, Rawn, Claudia J., Chakoumakos, Bryan C., Keffer, David J., Huq, Ashfia, Phelps, Tommy J.

Journal:

American Mineralogist

Year:

2015

Language:

english

File:

PDF, 664 KB

english, 2015

45

Evaluation of functionalized isoreticular metal organic frameworks (IRMOFs) as smart nanoporous preconcentrators of RDX

Ruichang Xiong, Khorgolkhuu Odbadrakh, Andrea Michalkova, Johnathan P. Luna, Tetyana Petrova, David J. Keffer, Donald M. Nicholson, Miguel A. Fuentes-Cabrera, James P. Lewis, Jerzy Leszczynski

Journal:

Sensors and Actuators B: Chemical

Year:

2010

Language:

english

File:

PDF, 472 KB

english, 2010

46

A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble

David J. Keffer, Chunggi Baig, Parag Adhangale, Brian J. Edwards

Journal:

Journal of Non-Newtonian Fluid Mechanics

Year:

2008

Language:

english

File:

PDF, 282 KB

english, 2008

47

Molecular Dynamics Simulation of Poly(ethylene terephthalate) Oligomers

Wang, Qifei, Keffer, David J., Petrovan, Simioan, Thomas, J. Brock

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 3.97 MB

english, 2010

48

Structure and Dynamics of a Benzenedithiol Monolayer on a Au(111) Surface

Leng,, Keffer, David J., Cummings, Peter T.

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 350 KB

english, 2003

49

On the Relationship between Fickian Diffusivities at the Continuum and Molecular Levels

Keffer, David J., Gao, Carrie Y., Edwards, Brian J.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 163 KB

english, 2005

50

A Quantum Mechanical Study of the Decomposition of CF 3 OCF 3 and CF 3 CF 2 OCF 2 CF 3 in the Presence of AlF 3

Jiang, Bangwu, Keffer, David J., Edwards, Brian J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 159 KB

english, 2008

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