LA-SiGMA Publications

LA-SiGMA Publications

Publications 2010-2011
- Primarily Supported
  - A. L. Burin, A. K. Kurnosov, "Fluctuator model of memory dip in hopping insulators", IEEE/CSC & ESAS European Superconductivity News Forum (ESNF), No. 18, October 2011.
    Corresponding Author: Alexander L Burin, aburin - AT- tulane.edu
    
    A. Yourdkhani and G. Caruntu, "Highly Ordered Transition Metal Ferrite Nanotube Arrays Synthesized by Template-Assisted Liquid Phase Deposition", J. Mater. Chem. 2011, 21, 7145
    Corresponding Author: Gabriel Caruntu, gcaruntu -AT- uno.edu
    
    C. Leangsuksun, "Two Step Checkpoint protocol and Performance Analysis", Sharm El-Sheikh, Egypt: the 9th ACS/IEEE International Conference on Computer Systems and Applications, http://www.aiccsa.org/.
    Corresponding Author: Box Leangsuksun, box -AT- coes.latech.edu
    
    D. Bagayoko, E. C. Ekuma and L. Franklin, "Ab-initio and doubly self-consistent description and prediction of properties of materials with density functional theory (DFT)", Proceedings, LASiGMA All-Hand Meeting, August 2011.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    D. Bagayoko, G. L. Zhao, L. Franklin and E. C. Ekuma, "Comments on 'Efficient Band Gap Prediction for Solids'", Phys. Rev. Lett., 2010, v. 105 no. 196403. http://arxiv.org/abs/1012.3187
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    D. Bagayoko, L. Franklin and G. L. Zhao, "Comments on 'Quasiparticle Self-Consistent GW theory of III-V nitrides semiconductors: Bands, Gap Bowing, and Effective Masses'", Phys. Rev., 2010, v. 82, no. 115102. http://arxiv.org/abs/1102.0498.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    E. C. Ekuma, J. Moreno, M. Jarrell and D. Bagayoko, "First Principle Study of Electronic Properties of Rutile Titanium (IV) Oxide", Proceedings, LASiGMA All-Hands Meeting, August 2011.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    F. Soto, and D.S. Mainardi, "Density Functional Theory Study of the Effect of 3d Transition Metals On NaMgH3 Complex Metal Hydrides for Hydrogen Storage Applications", Louisiana EPSCoR RII LA-SiGMA Symposium, August 5, 2011, Baton Rouge, LA.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    H. S. Ashbaugh, L. Liu and L. N. Surampudi, "Optimization of linear and branched alkane interactions with water to simulate hydrophobic hydration", J. Chem. Phys., 2011, 135, 054510.
    Corresponding Author: Hank Ashbaugh, hanka -AT- tulane.edu
    
    J. M. Leveritt III, A. Kurnosov, V. Kolesnichenko, G. Goloverda, J. P. Perdew and A. L. Burin, "Molecular magnets: High spin investigation of iron oxide clusters", Proceedings of Louisiana EPSCoR RII Cybertools/Science Drivers 2011 Symposium.
    Corresponding Author: Alexander L Burin, aburin - AT- tulane.edu
    
    J. Tao, J. P. Perdew and A. Ruzsinszky, "Accurate van der Waals Coefficients from Density Functional Theory", Proceedings of the National Academy of Sciences (USA) 109, 2012, 18-21.
    Corresponding Author: Adrienn Ruzsinszky, aruzsin -AT- tulane.edu
    
    L. Zhao, S. Yang, G.-L. Zhao, S. Guo and D. Bagayoko, "Ab-initio Density Functional Theory Simulation on Oxygen Molecule Adsorption on Nitrogen Edge-saturated (10,0) Carbon Nanotubes", Proceedings, LASiGMA All-hand Meeting, August, 2011.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    O. T. Cummings and C. D. Wick, "Computational study of cation influence on anion propensity for the air-water interface," Chem. Phys. Lett., 2010, 500, 41-45.
    Corresponding Author: Collin Wick, cwick -AT- latech.edu
    
    S. Kodiyalam, D. Driggs and A. Jana, "Modeling Virtual Cooperative Robots," Proceedings of the 2011 IMETI Conference, 2011, Orlando, Florida, pp. 199 - 203.
    Corresponding Author: Amitava Jana, AMITAVA_JANA -AT- subr.edu
- Partially Supported
  - A. J. Lee and S. W. Rick, "The effects of charge transfer on the properties of liquid water", J. Chem. Phys., 2011, 134, 184507.
    Corresponding Author: Steve Rick, srick -AT- uno.edu
    
    A. Kaestner, B. Münch, P. Trtik, L. G. Butler, "Spatio-temporal computed tomography of dynamic processes", SPIE Optical Engineering, 2011, 50:123201.
    Corresponding Author: Les Butler, lbutler -AT- lsu.edu
    
    A. Ruzsinszky and J. P. Perdew, "Twelve Outstanding Problems in Ground-State Density Functional Theory: A Bouquet of Puzzles Invited Viewpoint article for Computational and Theoretical Chemistry", 2011, 963, 2-6.
    Corresponding Author: Adrienn Ruzsinszky, aruzsin -AT- tulane.edu
    
    A. Ruzsinszky, J. P. Perdew, and G. I. Csonka, "A Simple But Fully Nonlocal Correction to the Random Phase Approximation", Journal of Chemical Physics 134, 2011, 114110-6.
    Corresponding Author: Adrienn Ruzsinszky, aruzsin -AT- tulane.edu
    
    A. S. Paluch, D. L. Mobley, E. J. Maginn, "Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation", J. Chem. Theory Computer, 2011.
    Corresponding Author: David Mobley, dlmobley -AT- mobleylab.org
    
    A. S. Tremsin, J. B. McPhate, J. V. Vallerga, O. H. W. Siegmund, W. B. Feller, E. Lehmann, L. G. Butler and M. Dawson, "High-resolution neutron microtomography with noiseless neutron counting detector", Nucl. Instrum. Methods A, 2011, 652, 400-403.
    Corresponding Author: Les Butler, lbutler -AT- lsu.edu
    
    A. Yourdkhani, E. Garza, L. Zaldivar, L. Spinu and G. Caruntu, "Magnetic Field-Assisted Piezoelectric Force Microscopy Investigation of PbTiO3TbDyFe Bilayered Nanocomposites", IEEE Trans. Magn., vol. 47, 2011, p.3939-3942.
    Corresponding Author: Gabriel Caruntu, gcaruntu -AT- uno.edu
    
    B. Novak, K. Xia, D. Moldovan, D. Nikitopoulos and S. Soper, "Molecular dynamics simulations of movement of single DNA nucleotides through nanoslits", The American Chemical Society, 66th Southwest and 62nd Southeastern Regional Meeting, New Orleans, Louisiana, November 30th-December 4th 2010.
    Corresponding Author: Dorel Moldovan, dmoldo1 -AT- lsu.edu
    
    B. R. Novak, D. Moldovan, G. L. Waldrop and M. S. de Querioz, "Behavior of ATP grasp domain of biotin carboxylase monomers and dimmers studied using molecular dynamic simulations", Proteins, 2011, 79, 622-632.
    Corresponding Author: Dorel Moldovan, dmoldo1 -AT- lsu.edu
    
    D. L. Mobley, S. Liu, D. S. Cerutti, W. C. Swope and J. E. Rice, "Alchemical Prediction of hydration free energies for SAMPL", special issue, J. Comput. Aided Mol. Design, 2011, Advance online publication: http://dx.doi.org/10.1007/s10822-011-9528-8
    Corresponding Author: David Mobley, dlmobley -AT- mobleylab.org
    
    E. Abdullayev, K. Sakakibara, K. Okamoto, W. Wei, K. Ariga and Y. Lvov, "Natural Tubule Clay Template Synthesis of Silver Nanorods for Antibacterial Composite Coating", ACS Applied Mater. & Interfaces, v.3, 2011, 4040-4048.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    E. C. Ekuma and D. Bagayoko, "Ab-initio Electronic and Structural Properties of Rutile Titanium Dioxide", Jpn. J. Appl. Phys. 50, 2011, 101103.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    E. C. Ekuma, L. Franklin, G. L. Zhao, J. T. Wang, and D. Bagayoko, "Local Density Approximation Description of Electronic Properties of Wurtzile Cadmium Sulfide (w-CdS)", Can. J. Phys. Vol 89, No. 3, 2011, pp. 319-324.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    E. C. Ekuma, L. Franklin, J. T. Wang, G. L. Zhao, and D. Bagayoko, "Ab-initio local density approximation description of the electronic properties of zinc blende cadmium sulfide (zb-CdS)" Physica B, Vol. 406, Issue 8, 2011, pg. 1477-1480. Note the acknowledgment appears in the published version but not the preprint.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    E. Walker, D. Nikitopoulos and D. Tromeur-Dervout, "Parallel solution methods for Poisson-like equations in two-phase flows", PARALLEL CFD 2011, 23d International Conference on Parallel Computational Fluid Dynamics, May 16-20, Barcelona, Spain.
    Corresponding Author: Dimitris E. Nikitopoulos, meniki -AT- me.lsu.edu
    
    G. I. Csonka, J. P. Perdew and A. Ruzsinszky, "Global Hybrid Functionals: A Look at the Engine Under the Hood", Journal of Chemical Theory and Computation 6, 2010, 3688-3703.
    Corresponding Author: Adrienn Ruzsinszky, aruzsin -AT- tulane.edu
    
    H. Yu and S.W. Rick, "Free Energy, Entropy, and Enthalpy of a Water Molecule in Various Protein Environments", J. Phys. Chem. B, 2010, 114, 11552-11650.
    Corresponding Author: Steve Rick, srick -AT- uno.edu
    
    J. D. Chodera, D. L. Mobley, M. R. Shirts, R. W. Dixon, K. Branson and V. S. Pande, "Alchemical free energy methods for drug discovery: Progress and challenges," Current Opinion in Structural Biology, 2011, 21:150-160.
    Corresponding Author: David Mobley, dlmobley -AT- mobleylab.org
    
    J. Lao and D. Moldovan, "Spontaneous self-rolling of aluminum (001)/(111) textured bilayer nanofilms into nanotubes and nanocoiles", Scripta Materialia, 63, 2010, 1120-1123.
    Corresponding Author: Dorel Moldovan, dmoldo1 -AT- lsu.edu
    
    J. Sun, M. Marsman, A. Ruzsinszky, G. Kresse, and J. P. Perdew, "Improved Lattice Constants, Surface Energies, and CO Desorption Energies from a Semilocal Density Functional", Physical Review B, 2011, 83, 121410-4 (Rapid Communications).
    Corresponding Author: Adrienn Ruzsinszky, aruzsin -AT- tulane.edu
    
    J. Sun, M. Marsman, G. I. Csonka, A. Ruzsinszky, P. Hao, Y.-S. Kim, G. Kresse and J. P. Perdew, "Selfconsistent Meta-Generalized Gradient Approximation within the Projector-Augmented-Wave Method", Physical Review B 84, 2011 035117-12.
    Corresponding Author: Adrienn Ruzsinszky, aruzsin -AT- tulane.edu
    
    K. Cho, H. Kim, M. A. Tanatar, J. Hu, B. Qian, Z. Q. Mao and R. Prozorov, "Precision global measurements of London penetration depth in FeTe0.58Se0.42", Phys. Rev. B 84, 2011, 174502.
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    K. Han, T. Y. Lee, D. E. Nikitopoulos, S. A. Soper and M. C. Murphy, "A vertically-stacked, polymer, microfluidic point mutation analyzer: Rapid, high accuracy detection of low-abundance K-ras mutations", Analytical Biochemistry, 2011, DOI: 10.1016/j.ab.2011.06.030.
    Corresponding Author: Dimitris E. Nikitopoulos, meniki -AT- me.lsu.edu
    
    L. G. Butler, B. Schillinger, K. Ham, T. A. Dobbins, P. Liu and J. J. Vajo, "Neutron Imaging of a Commercial Li-Ion Battery During Discharge: Application of Monochromatic Imaging and Polychromatic Dynamic Tomography", Nucl. Instrum. Methods A., 2011, 651, 320-328.
    Corresponding Author: Les Butler, lbutler -AT- lsu.edu
    
    R. Vacha, S. W. Rick, P. Jungwirth, A. G. F. de Beer, H. B. de Aguiar, J.-S. Samson, and S. Roke, "The orientation and charge of water at the hydrophobic oil droplet-water interface", J. Am. Chem. Soc. 133, 2011, 10204-10210.
    Corresponding Author: Steve Rick, srick -AT- uno.edu
    
    S. Ko, N. Kim, S. Jha, D. Moldovan, and D. E. Nikitopoulos, "Numerical Experiments of Solving Moderate-Velocity Flow Field using a Hybrid CFD-MD Approach", Paper AJK2011-01021, Proceedings of ASME-JSME-KSME Joint Fluids Engineering Conference, July 24-29, 2011, Hamamatsu, Shizuoka, Japan.
    Corresponding Author: Dimitris E. Nikitopoulos, meniki -AT- me.lsu.edu
    
    S. Tavarageri, L.-N. Pouchet, J. Ramanujam, A. Rountev and P. Sadayappan, "Dynamic selection of tile sizes," in Proc. 16th International Workshop on Compilers for Parallel Computing, Padova, Italy, January 2012.
    Corresponding Author: J. (Ram) Ramanujam, jxr -AT- ece.lsu.edu
    
    S. Yang, G.-L. Zhao and E. Khosravi, "Dioxygen adsorption and dissociation on nitrogen doped carbon nanotubes from first principle simulation", InTech, 2011, PP 27-36, Rjeka, Croatia.
    Corresponding Author: Guang-lin Zhao, GUANG-LIN_ZHAO -AT- subr.edu
    
    S.-H. Ko, N. Kim, D. E. Nikitopoulos, D. Moldovan and S. Jha, "Parametric study of a multiscale fluidic system using a hybrid CFD-MD approach", V European Conference on Computational Fluid Dynamics, ECCOMAS CFD 2010, J.C.F. Pereira and A. Sequeira (Eds) Lisbon, Portugal, June 14-17, 2010.
    Corresponding Author: Shantenu Jha, sjha -AT- cct.lsu.edu
    
    X. Ke, J. Peng, D. J. Singh, T. Hong, W. Tian, C. R. De la Cruz and Z. Q. Mao, "Emergent electronic and magnetic state in Ca3Ru2O7 induced by Ti doping", Phys. Rev. B 84, 2011, 201102.
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    X. Ke, T. Hong, J. Peng, S. E. Nagler, G. E. Granroth, M. D. Lumsden and Z. Q. Mao, "Spin-wave excitation in the antiferromagnetic bilayer ruthenate Ca3Ru2O7", Phys. Rev. B 84, 2011, 014422.
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
Publications 2011-2012
- Primarily Supported
  - A. Ruzsinszky, J. Sun, B. Xiao, and G. I. Csonka, "A meta-GGA made free of the order-of limits anomaly", Journal of Chemical Theory and Computation, 2012, 8, 6, 2078-2087.
    Corresponding Author: Adrienn Ruzsinszky, aruzsin -AT- tulane.edu
    
    A.L. Burin, and A. K. Kurnosov, "Fluctuator Model of Memory Dip in Hopping Insulators'', Journal of Low Temperature Physics, 2012, 167, 3-4, 318-328.
    Corresponding Author: Alexander L Burin, aburin - AT- tulane.edu
    
    B. Borill, R. Hall, F. Soto, and D.S. Mainardi, "Study of the Hydrogen Storage Capability of LaNi5H6 and KMgH3", Louisiana EPSCoR RII LA-SiGMA Symposium, August 5, 2011, Baton Rouge, LA.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    C. Wick, A.J. Lee, and S.W. Rick, "How intermolecular charge transfer influences the air-water interface", Journal of Chemical Physics, 2012, 137, 15, 154701. [http://jcp.aip.org/resource/1/jcpsa6/v137/i15/p154701_s1]
    Corresponding Author: Steve Rick, srick -AT- uno.edu
    
    C.D. Wick and O.T. Cummings, "Understanding the factors that contribute to ion interfacial behavior", Chemical Physics Letters, 2011, 513, 4-6, 161-166 [Cover article].
    Corresponding Author: Collin Wick, cwick -AT- latech.edu
    
    C.D. Wick, "Hydronium behavior at the air-water interface with a polarizable multi-state empirical valence bond model", Journal of Physical Chemistry C, 2012, 116, 6, 4026-4038.
    Corresponding Author: Collin Wick, cwick -AT- latech.edu
    
    D. Bagayoko, C.E. Ekuma, and L. Franklin, "Self Consistent Calculations of Electronic and Related Properties of Systems with an Energy or a Band Gap", Proceedings,Louisiana EPSCoR RII LA-SiGMA Symposium, July 2012, Baton Rouge, LA.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    D. Mohanty, G. Chaubey, S. Adireddy, A. Yourdkhani, G. Caruntu, and J.B. Wiley, "Synthesis and Piezoelectric Response of Cubic and Spherical LiNbO3 Nanocrystals", RSC Advances, 2012, 2, 1913-1916.
    Corresponding Author: Gabriel Caruntu, gcaruntu -AT- uno.edu
    
    D.M. Rogers, D. Jiao, L.R. Pratt, and S.B. Rempe, "Structural Models and Molecular Thermodynamics of Hydration of Ions and Small Molecules", Annual Reports on Computational Chemistry, 2012, 8, 71-128.
    Corresponding Author: Lawrence R Pratt, lpratt -AT- tulane.edu
    
    D.N. Elumalai, A. Thapa, E. Abdullayev, Y. Lvov, and P.A. Derosa. "Molecular Transport in Nanotubes". Proceedings of Louisiana EPSCoR RII LA-SiGMA 2012 Sympoium, July 23, 2012, Baton Rouge, LA.
    Corresponding Author: Pedro Derosa, pderosa -AT- latech.edu
    
    F. Soto, and D.S. Mainardi, "Density Functional Theory Study of the Effect of 3d and 4d Transition Metals On Mg-Based Complex Metal Hydrides for Hydrogen Storage Applications", AIChE Conference proceedings, October 16 – 21, 2011, Minneapolis, MN.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    G. Caruntu, A. Yourdkhani, M. Vopsaroui, and G. Srinivasan, "Probing the Local Strain-Mediated Magnetoelectric Coupling in Multiferroic Nanocomposites by Magnetic Field-Assisted Piezoresponse Force Microscopy", Nanoscale, 2012, 4, 3218-3227.
    Corresponding Author: Gabriel Caruntu, gcaruntu -AT- uno.edu
    
    G.L. Gutsev, C. A. Weatherford , P. Jena , E. Johnson , and B. R. Ramachandran, "Structure and Properties of Fen, Fen-, and Fen+ Clusters, n = 7 – 20", Journal of Physical Chemistry A, 2012, 116, 41, 10218-10228. [published on-line September 17, 2012; DOI: 10.1021/jp307284v].
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    J. Hu, G.C. Wang, B. Qian, and Z.Q. Mao, "Inhomogeneous superconductivity induced by interstitial Fe deintercalation in oxidizing-agent-annealed and HNO3-treated Fe1+y(Te1-xSex)", Superconductor Science Technology, 2012, 25, 8, 084011. [http://arxiv.org/abs/1211.1292]
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    J. Lin, B. Novak, and D. Moldovan, "Molecular dynamics simulation study of the effect of DMSO on structural and permeation properties of DMPC lipid bilayers", Journal of Physical Chemistry B, 2012, 116, 4, 1299-1308.
    Corresponding Author: Dorel Moldovan, dmoldo1 -AT- lsu.edu
    
    J. Sun, B. Xiao, and A. Ruzsinszky, "Communication: Effect of the orbital-overlap dependence on meta generalized gradient approximation", Journal of Chemical Physics, 2012, 137, 5, 051101. [http://www.ncbi.nlm.nih.gov/pubmed/22894323]
    Corresponding Author: Adrienn Ruzsinszky, aruzsin -AT- tulane.edu
    
    J. Tao, J.P. Perdew, and A. Ruzsinszky, "Accurate van der Waals Coefficients from Density Functional Theory", Proceedings of the National Academy of Sciences USA, 2012, 109, 18-21.
    Corresponding Author: Adrienn Ruzsinszky, aruzsin -AT- tulane.edu
    
    J.P. Perdew, J. Tao, P. Hao, A. Ruzsinszky, G.I. Csonka, and J.M. Pitarke, "Spherical-Shell Model for the van der Waals Coefficients between Fullerenes and/or Nearly-Spherical Nano-Clusters", Journal Physics Condensed Matter, 2012, 24, 42, 424207. [url]
    Corresponding Author: Adrienn Ruzsinszky, aruzsin -AT- tulane.edu
    
    K. Ragavan, D.M. Koppelman, and B. Thakur, "Exact Diagonalization of Large Scale Eigenvalue problems using GPU Computing", Transformative Discovery in Computational Nanoscience, Advanced Materials and Energy Research, Oak Ridge National Laboratory, February 5-8, 2012.
    Corresponding Author: David Koppelman, koppel -AT- ece.lsu.edu
    
    L. Malkinski, R. Eskandari, A. Fogel, and S. Min, "Unusual magnetization characteristics of Fe-Ni films with graded composition", Journal of Applied Physics, 2012, 111, 7, 07A320. [http://jap.aip.org/resource/1/japiau/v111/i7/p07A320_s1]
    Corresponding Author: Leszek Malkinski, lmalkins -AT- uno.edu
    
    Melissa Romanus, Pradeep Mantha, Yaakoub El Khamra, Andre Merzky, Shantenu Jha, Matt McKenzie, and T.C. Bishop, "The Anatomy of a Successful ECSS Project: Lessons of Supporting High Throughput High Performance Ensembles on XSEDE", Proceedings of XSEDE12 Conference, July 16-20, 2012, Chicago, IL.
    Corresponding Author: Tom Bishop, bishop -AT- latech.edu
    
    N. Ranjitkar, J. Moreno, M. Jarrell, P.A. Derosa, and B.R. Ramachandran. "Electronic and Conductive Properties of Polythiophene containing Cobaltabisdicarbollide Structures". Proceedings of Louisiana EPSCoR RII LA-SiGMA 2012 Symposium, July 23, 2012, Baton Rouge, LA.
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    P. Zhu, L. R. Pratt, and K. D. Papadopoulos, "Pairing of 1-hexyl- 3-methylimidazolium and tetrafluoroborate ions in n-pentanol", Journal of Chemical Physics, 2012, 137, 17, 174501. [http://jcp.aip.org/resource/1/jcpsa6/v137/i17/p174501_s1]
    Corresponding Author: Lawrence R Pratt, lpratt -AT- tulane.edu
    
    S. Laosooksathit, and C. Leangsuksun, "A Performance Model for Predicting Completion-time of a GPGPU Application", submitted to The 16th International Annual Symposium on Computational Science and Engineering, May 2012, Chaing Mai, Thailand.
    Corresponding Author: Box Leangsuksun, box -AT- coes.latech.edu
    
    S. Min, J. Gaffney, R. Eskandari, J. Tripath, J.H. Lim, J. B. Wiley, and L. Malkinski, "Novel approach to control diameter of self-rolled magnetic microtubes by anodizing Ti layer", Magnetics Letters IEEE, 2012, 3, [aricle 4000304], 1-4.
    Corresponding Author: Leszek Malkinski, lmalkins -AT- uno.edu
    
    V.P. Podduturi, and P.A. Derosa, "Nanoparticle Uptake by Tumor Tissue through its Capillary Pores", Proceedings of Louisiana EPSCoR RII LA-SiGMA 2012 Symposium, July 23, 2012, Baton Rouge, LA.
    Corresponding Author: Pedro Derosa, pderosa -AT- latech.edu
- Partially Supported
  - A. De la Cruz, B. Dellinger, S. Lomnicki, and R. Cook, "Effect of Low Temperature Thermal Treatment on Soils Contaminated with Pentachlorophenol and Environmentally Persistent Free Radicals", Environmental Sciene & Technology, 2012, 46, 11, 5971-5978.
    Corresponding Author: Barry Dellinger, barryd -AT- lsu.edu
    
    A. Yourdkhani, E. Garza, L. Zaldivar, L. Spinu and G. Caruntu, "Magnetic Field-Assisted Piezoelectric Force Microscopy Investigation of PbTiO3TbDyFe Bilayered Nanocomposites", IEEE Transcations on Magnetics, 2011, 47, 10, 3939-3942.
    Corresponding Author: Gabriel Caruntu, gcaruntu -AT- uno.edu
    
    A.S. Paluch, D.L. Mobley, and E.J. Maginn, "Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation", Journal of Chemical Theory and Computation, 2011, 7, 9, 2910-2918.
    Corresponding Author: David Mobley, dlmobley -AT- mobleylab.org
    
    B. Hu, G. T. McCandless, V. O. Garlea, S. Stadler, Y. Xiong, J. Y. Chan, E. W. Plummer, and R. Jin, "Structure-Property Coupling in Sr3(Ru1-xMnx)2O7", Physical Review B, 2011, 84, 174411. [http://prb.aps.org/abstract/PRB/v84/i17/e174411]
    Corresponding Author: Ward Plummer, wplummer -AT- phys.lsu.edu
    
    B. Qian, J. Lee, J. Hu, G.C. Wang, P. Kumar, M.H. Fang, T.J. Liu, D. Fobes, H. Pham, L. Spinu, X.S. Wu, M. Green, S.H. Lee, and Z.Q. Mao, "Ferromagnetism in CuFeSb: Evidence of competing magnetic interactions in iron-based Superconductors", Physical Review B, 2012, 85, 14, 201.
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    B. R. Ramachandran, S. D. Baker, G. Suravajhula, and P. Derosa, "Selective complexation of alkali metal ions using crown ethers derived from calix[4]arenes: A computational investigation of the structural and energetic factors", Journal of Inclusion Phenomena and Macrocyclic Chemistry [published on-line June 9, 2012 2012. DOI: 10.1007/s10847-012-0160-6.]
    Corresponding Author: Pedro Derosa, pderosa -AT- latech.edu
    
    B. Ramachandran and L.M. Pratt, "Computational perspectives on organolithium carbenoids", Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends, 2012, 471-510.
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    B. Xiao, J. Sun, A. Ruzsinszky, J. Feng, and J.P. Perdew, "Structural Phase Transitions in Si and SiO2 Crystals via the Random Phase Approximation", Physical Review B, 2012, 86, 9, 094109. [http://prb.aps.org/abstract/PRB/v86/i9/e094109]
    Corresponding Author: Adrienn Ruzsinszky, aruzsin -AT- tulane.edu
    
    C. E. Ekuma, D. Bagayoko, M. Jarrell, and J. Moreno, "Electronic, structural, and elastic properties of metal nitrides XN (X = Sc, Y): A first principle study", AIP Advances, 2012, 2, 032163. [http://aipadvances.aip.org/resource/1/aaidbi/v2/i3/p032163_s1]
    Corresponding Author: Juana Moreno, moreno -AT- lsu.edu
    
    C. E. Ekuma, M. Jarrell, J. Moreno, L. Franklin, G. L. Zhao, J.T. Wang, and D. Bagayoko, "First principle local density approximation description of the electronic properties of ferroelectric sodium nitrite", Materials Chemistry and Physics, 2012, 136, 2-3, 1137-1142.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    C.D. Savoie, and D.L. Mobley, "Understanding the structural and functional effects of mutations in HIV-1 protease mutants using 100 ns molecular dynamics simulations", Journal of Computational Science Education, 2011, 2, 1, 28-34.
    Corresponding Author: David Mobley, dlmobley -AT- mobleylab.org
    
    C.E. Ekuma, D.J. Singh, J. Moreno, and M. Jarrell, "Optical Properties of PbTe and PbSe", Physical Review B, 2012, 85, 8, 085205. [http://prb.aps.org/abstract/PRB/v85/i8/e085205]
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    C.E. Ekuma, M. Jarrell, J. Moreno, and D. Bagayoko, "First principle electronic, structural, elastic, and optical properties of Strontium Titanate", AIP Advances, 2012, 2, 1, 012189. [http://arxiv.org/abs/1203.4892]
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    D. Driggs, S. Kodiyalam, and A. Jana, "Simulation of cooperative robots in a CAVE", NextGenC3 Regional Science and Engineering Conference, April 4-5, 2012, Baton Rouge, Louisiana.
    Corresponding Author: Amitava Jana, AMITAVA_JANA -AT- subr.edu
    
    D.L. Mobley, "Let's get honest about sampling", Journal of Computer-Aided Molecular Design, 2012, 26, 1, 93-95.
    Corresponding Author: David Mobley, dlmobley -AT- mobleylab.org
    
    D.L. Mobley, S. Liu, D.S. Cerutti, W.C. Swope, and J.E. Rice, "Alchemical Prediction of hydration free energies for SAMPL", Journal of Computer-Aided Molecular Design, 2012, 26, 5, 551-562.
    Corresponding Author: David Mobley, dlmobley -AT- mobleylab.org
    
    G. Parkinson, U. Diebold, J. Tang, and L. Malkinski, "Tailoring the Interface Properties of Magnetite for Spintronics", Advanced Magnetic Material, 2012, [ISBN 979-953-307-547-0, ch.3], 61-88.
    Corresponding Author: Leszek Malkinski, lmalkins -AT- uno.edu
    
    G.L. Gutsev, C.A. Weatherford, P. Jenna, E. Johnson, and B.R. Ramachandran, "Structural Patterns in Carbon Chemisorption on an Icosahedral Iron Cluster", Journal of Physcial Chemistry, 2012, 116, 12, 7050-7061. [DOI: http://dx.doi.org/10.1021/jp300403p].
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    H. Qin, J. Shi, Y. Cao, K. Wu, J. Zhang, E.W. Plummer, J. Wen, Z.J. Xu, G.D. Gu, and J. Guo, "Direct determination of electron-phonon coupling matrix elements in a correlated system", Physical Review Letters, 2010, 105, 25, 256402-256405.
    Corresponding Author: Ward Plummer, wplummer -AT- phys.lsu.edu
    
    J. M. Vargas, A. Srivastava, A. Yourdkhani, L. Zaldivar, G. Caruntu, and L. Spinu, "Tuning the thermal relaxation of transition-metal ferrite nanoparticles through their intrinsic magnetocrystalline anisotropy", Journal of Applied Physics, September 2011, 110, 6, 064304-064306. [url]
    Corresponding Author: Leonard Spinu, LSpinu -AT- uno.edu
    
    K.S. Chen, Z. Y. Meng, T. Pruschke, J. Moreno, and M. Jarrell, "Lifshitz transition in the two-dimensional Hubbard model", Physical Review B, 2012, 86, 16, 165136. [http://prb.aps.org/abstract/PRB/v86/i16/e165136]
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    L. Golubovic, A. Levandovsky, and D. Moldovan, "Interface dynamics and far-from-equilibrium phase transitions in multilayer epitaxial growth and erosion on crystal surfaces: Continuum theory insights", East Asian Journal of Applied Mathematics, 2011, 1, 297-371.
    Corresponding Author: Dorel Moldovan, dmoldo1 -AT- lsu.edu
    
    L. Miao, P. Silwal, X. Zhou, I. Stern, J. Peng, W. Zhang, L. Spinu, Z.Q. Mao, and D.H. Kim, "Itinerant ferromagnetism and geometrically suppressed metal-insulator transition in epitaxial thin films of Ca2RuO4", Applied Physics Letters, 2012, 100, 5, 052401-052403.
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    L.M. Pratt, B. K. Mai, and B.R. Ramachandran, "Carbenoid Alkene Insertion Reactions of Oxiranyllithiums", Journal of Organic Chemistry, 2012, 77, 9, 8605-8614.
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    M. Hohenadler, Z.Y. Meng, T.C. Lang, S. Wessel, A. Maramatsu, and F.F. Assaad, "Quantum phase transitions in the Kane-Mele-Hubbard model", Physical Review B, 2012, 85, 11, 115132. [http://arxiv.org/abs/1111.3949]
    Corresponding Author: Zi Yang Meng, zmeng -AT- cct.lsu.edu
    
    M. P. Herring, P. Potter, H. Wu, S. Lomnicki,and B. Dellinger, "Fe2O3 Nanoparticle Mediated Molecular Growth and Soot Inception from the Oxidative Pyrolysis of 1-Methylnaphthalene". Proceedings of the Combustion Institute, 2012. [http://www.sciencedirect.com/science/article/pii/S1540748912003495]
    Corresponding Author: Barry Dellinger, barryd -AT- lsu.edu
    
    M. Polking, M. G. Han, V. Petkov, C. F. Kisielowski, V. V. Volkov, Y. Zhu, G. Caruntu, P. A. Alivisatos, and R. Ramensh, "Ferroelectric order in Individual Nanometre-Scale Crystals" Nature Materials, 2012, 11, 700-709.
    Corresponding Author: Gabriel Caruntu, gcaruntu -AT- uno.edu
    
    M. Soniat, and S.W. Rick, "The effects of charge transfer on the aqueous solvation of ions", Journal of Chemical Physics, 2012, 137, 4, 044511. [http://jcp.aip.org/resource/1/jcpsa6/v137/i4/p044511_s1]
    Corresponding Author: Steve Rick, srick -AT- uno.edu
    
    M.R. Pederson, and J.P. Perdew, "Self-Interaction Correction: the Road Less Traveled", Psi-k Newsletter 109, February 2012, 77-100.
    Corresponding Author: John P Perdew, perdew -AT- tulane.edu
    
    N. Kim, S.H. Ko, S. Jha, B. Novak, D. Moldovan, and D. Nikitopoulos, "Multi-species Fluid Flow Simulations using a Hybrid Computational Fluid Dynamics - Molecular Dynamics Approach", The American Institute of Aeronautics and Astronautics, Computational Fluid.
    Corresponding Author: Dimitris E. Nikitopoulos, meniki -AT- me.lsu.edu
    
    P. Hao, Y. Fang, J. Sun, G.I. Csonka, P.H.T. Philipsen, and J.P. Perdew, "Lattice Constants from Semilocal Density Functionals with Zero-Point Phonon Correction", Physical Review B, 2012, 85, 1, 014111. [http://prb.aps.org/abstract/PRB/v85/i1/e014111]
    Corresponding Author: John P Perdew, perdew -AT- tulane.edu
    
    Purnima Kharidehal, and Daniela S. Mainardi, "A Multi-scale Modeling Study of MDH-Catalyzed Methanol Oxidation: The Effect of the Ion in the Enzyme Active Site", AIChE National Meeting, October 14 -22, 2011, Minneapolis, MN.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    Purnima Kharidehal, and Daniela S. Mainardi, "Anode Characteristics of MDH-catalyzed Bio-Fuel Cell: A Multi-scale Modeling Study", AIChE Spring Meeting, April 1-4, 2012, Houston,TX.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    Q. Lu, X. Gao, S. Krishnamoorthy, G. Baumgartner, J. Ramanujam, and P. Sadayappan, "Empirical Performance Model-Driven Data Layout Optimization and Library Call Selection for Tensor Contraction Expressions", Journal of Parallel and Distributed Computing, 2012, 72, 3, 338-352.
    Corresponding Author: J. (Ram) Ramanujam, jxr -AT- ece.lsu.edu
    
    R. Haunschild, M.M. Odashima, G.E. Scuseria, J.P. Perdew, and K. Capelle, "Hyper-Generalized-Gradient Functionals Constructed from the Lieb-Oxford Bound", Journal of Chemical Physics, 2012, 136, 18, 184102-184107.
    Corresponding Author: John P Perdew, perdew -AT- tulane.edu
    
    R. Lipton, M. Stuebner, and Y. Lua, "Multi-scale Quasistatic Damage Evolution for Polycrystalline Materials", International Journal of Engineering Science, 2012, 58, 85-94.
    Corresponding Author: Robert Lipton, lipton -AT- math.lsu.edu
    
    Rajib Mukherjee, Abhinav Thota, Hideki Fujioka, T.C. Bishop, and S. Jha, "Running Many Molecular Dynamics Simulations on Many Supercomputers", Proceedings of XSEDE12 Conference, July 16-20, 2012, Chicago, IL.
    Corresponding Author: Shantenu Jha, sjha -AT- cct.lsu.edu
    
    Rajib Mukherjee, and T.C. Bishop, "Nucleosomal DNA: Kinked, Not Kinked, or Self-Healing Material?", Frontiers in Nucleic Acids, 2011 [Chapter 5, pp 69–92. Chapter DOI: 10.1021/bk-2011-1082.ch005 ACS Symposium Series, Vol. 1082 ISBN13: 9780841226234 eISBN: 9780841226289] [http://pubs.acs.org/doi/abs/10.1021/bk-2011-1082.ch005]
    Corresponding Author: Tom Bishop, bishop -AT- latech.edu
    
    S. Laosooksathit, N. Naksinehaboon, and C. Leangsuksun, "Two-level checkpoint/restart modeling for GPGPU", appears in the proceeding of 2011 9th IEEE/ACS International Conference on Computer Systems and Applications (AICCSA), December 2011, Sharm El-Sheikh, Egypt.
    Corresponding Author: Box Leangsuksun, box -AT- coes.latech.edu
    
    S. Paluri, K. Sekeroglu, and A. Jana, "Efficient Development of a Mechatronics Remote Laboratory Framework", NextGenC3 Regional Science and Engineering Conference, April 4-5, 2012, Baton Rouge, LA.
    Corresponding Author: Amitava Jana, AMITAVA_JANA -AT- subr.edu
    
    S. Yang, G. L. Zhao, and E. Khosravi, "Dioxygen adsorption and dissociation on nitrogen doped carbon nanotubes from first principles simulation", Carbon Nanotubes - From Research to Applications, 2011, Chapter 2, pp27 -36. [Stefano Bianco (Ed.), ISBN: 9]
    Corresponding Author: Guang-lin Zhao, GUANG-LIN_ZHAO -AT- subr.edu
    
    S.L. Tesar, J.M. Leveritt III, A.A. Kurnosov, and A.L. Burin, "Temperature dependence for the rate of hole transfer in DNA: Nonadiabatic regime", Chemical Physics, January 2012, 393, 1, 13–18.
    Corresponding Author: Alexander L Burin, aburin - AT- tulane.edu
    
    Sarah Mahne, Gin Chuang, Edward Pankey, Lucy Kiruri, Philip Kadowitz, Barry Dellinger, and Kurt Varner, "Environmentally Persistent Free Radicals Decrease Cardiac Function and Increase Pulmonary Artery Pressure", American Journal of Physiology - Heart and Circulatory Physiology, 2012, 303, 9, H1135-H1142. [http://ajpheart.physiology.org/content/303/9/H1135.short]
    Corresponding Author: Barry Dellinger, barryd -AT- lsu.edu
    
    Thomas C. Lang, Zi Yang Meng, Michael M. Scherer, Stefan Uebelacker, Fakher F. Assaad, Alejandro Muramatsu, Carsten Honerkamp, and Stefan Wessel, "Antiferromagnetism in the Hubbard Model on the Bernal-Stacked Honeycomb Bilayer", Physical Review Letters, 2012, 109, 126402. [http://arxiv.org/abs/1207.3783]
    Corresponding Author: Zi Yang Meng, zmeng -AT- cct.lsu.edu
    
    V. Thampy, J. Kang, J.A. Rodriguez-Rivera, W. Bao, A.T. Savici, J. Hu, T.J. Liu, B. Qian, D. Fobes, Z.Q. Mao, C.B. Fu, W.C. Chen, Q. Ye, R.W. Erwin, T.R. Gentile, Z. Tesanovic, and C. Broholm, "Friedel-like Oscillations from Interstitial Iron in Superconducting", 2012, 108, 10, 107002-107005.
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    W. O. Yah, H. Xu, H. Soejima, W. Ma, A. Takahara, and Y. Lvov, "Biomimetic Dopamine Derivative for Selective Polymer Modification of Halloysite Nanotube Lumen", Journal of the American Chemical Society, 2012, 134, 29, 12134-12137.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    W. Wei, E. Abdullayev, A. Hollister, D. Mills, and Y. Lvov, "Clay Nanotube / Poly(methyl methacrylate) Bone Cement Composite with Sustained Antibiotic Release", Macromolecular Materials Engineering, 2012, 297, 645-653.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    W.O. Yah, A. Takahara, and Y. Lvov, "Selective Modification of Halloysite Lumen with Octadecyl Phosphonic Acid: New Inorganic Tubular Micelle", Journal of the American Chemical Society, 2012, February 2012, 134, 3, 1853-1859.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    X. He, G. Li, J. Zhang, A.B. Karki, R. Jin, B.C. Sales, A.S. Sefat, M.A. Mcquire, D. Mandrus, and E.W. Plummer, "Nanoscale Chemical Phase Separation in FeTe0.55Se0.45 as seen via scanning tunneling spectroscopy", Physical Review B, 2011, 83, 220502. [http://adsabs.harvard.edu/abs/2011PhRvB..83v0502H]
    Corresponding Author: Ward Plummer, wplummer -AT- phys.lsu.edu
    
    X. Ke, B. Qian, H. Cao, J. Hu, G.C. Wang, and Z. Q. Mao, "Magnetic structure of quasi-1D antiferromagnetic TaFe1+yTe3 with two-leg zigzag ladders", Physical Review B, 2012, 85, 214404. [http://arxiv.org/abs/1201.3043]
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    X. Ke, J. Peng, D.J. Singh, T. Hong, W. Tian, C.R. De la Cruz, and Z.Q. Mao, "Emergent electronic and magnetic state in Ca3Ru2O7 induced by Ti doping", Physical Review B, 2012, 84, 20, 201102. [http://prb.aps.org/abstract/PRB/v84/i20/e201102]
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    Y. Wang, E.W. Plummer, and K. Kempa, "Foundations of Plasmonics", Advances in Physics, 2011, 60, 5, 799. Z. Qu, J. Peng, T. J. Liu, D. Fobes, V. Dobrosavljevic, L. Spinu, and Z. Q. Mao, "Effect of disorder on quantum phase transition in the double layered ruthenates (Sr1-xCax)(3)Ru2O7", Physical Review B, July 2012, 86, 1, 014434. [http://prb.aps.org/abstract/PRB/v86/i1/e014434]
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
Publications 2012-2013
- Primarily Supported
  - A. Diaconu, C. Martin, J. Hu, T. Liu, B. Qian, Z.Q. Mao, and L. Spinu, "Possible nodal superconducting gap in Fe_1+y(Te_1-xSe_x) single crystals from ultra-low temperature penetration depth measurements", Physical Review B, 2013, 88, 104502.
    Corresponding Author: Leonard Spinu, LSpinu -AT- uno.edu
    
    A. J. Lee and S. W. Rick, "Characterizing charge transfer at water ice interfaces", Journal of Physical Chemistry Letters, September 2012, 3(21), 3199-3203.
    Corresponding Author: Steve Rick, srick -AT- uno.edu
    
    A. L. Burin, M. S. Khalil, and K. D. Osborn, "Universal Dielectric Loss in Glass from Simultaneous Bias and Microwave Fields", Physical Review Letters, 2013, 110, 157002.
    Corresponding Author: Alexander L Burin, aburin - AT- tulane.edu
    
    B. R. Novak, D. Moldovan, D.E. Nikitopoulos, and S. A. Soper, "Distinguishing Single DNA Nucleotides Based on Their Times of Flight Through Nanoslits: A Molecular Dynamics Simulation Study", Journal of Physical Chemistry B, 2013, 117 (12), 3271-3279.
    Corresponding Author: Dimitris E. Nikitopoulos, meniki -AT- me.lsu.edu
    
    B. Zhang, H. Zhang,Y. Li, J. Hoskins, S. Grayson. "Exploring the Effect of Amphiphlic Polymer Architecture: Synthesis, Characterization and Self-assembly of Both Cyclic and Linear Poly(ethylene glycol)-b-Polycaprolactone" ACS MacroLetters, 2013, 2, 845-848.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    C. D. Wick, A.J. Lee, and S.W. Rick, "How intermolecular charge transfer influences the air-water interface," J. Chem. Phys., 2012, 137, 154701.
    Corresponding Author: Steve Rick, srick -AT- uno.edu
    
    C. E. Ekuma, J. Moreno, and M. Jarrell, "Electronic, Transport, Optical, and Structural Properties of Rocksalt CdO", J. Appl. Phys., 2013, 114, 153705.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    D. Bagayoko, L. Franklin, C. E. Ekuma, Y. Malozovsky, B. Khamala, Y. I. Diakite, and A. Saliev, "Density Functional Theory Revisited: The Mathematical and Physical Condition for the Physical Content of the Eigenvalues", Proceedings of Louisiana EPSCoR RII LA-SIGMA 2013 Symposium, Baton Rouge, LA, July 29, 2013, p. 21-24.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    F. Gao, G. L. Zhao, S. Z. Yang, and J. J. Spivey, "Nitrogen-Doped Fullerene as a Potential Catalyst for Hydrogen Fuel Cells", Journal of the American Chemical Society, 2013, 135, 3315-3318.
    Corresponding Author: Guang-lin Zhao, GUANG-LIN_ZHAO -AT- subr.edu
    
    F. Han and W. Dai*, "New higher-order compact finite difference schemes for 1D heat conduction equations", Applied Mathematical Modelling, 2013, vol. 37, pp. 7940-7953.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    F. Han, and W. Dai, "Numerical simulation of hydrogen desorption in metal-hydride reactor", Proceedings of the ASME 2012 International Mechanical Engineering Confress & Exposition (IMECE 2012), 2012, 6, 803-812.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    F. Soto, and D. S. Mainardi, "DFT study on hydrogen desorption from NaMgH₃ (001) surface", 2012 AIChE Spring Meeting and 8th Global Congress on Process Safety, Conference paper, 2012, [no volume or page number]. ISBN: 978-081691071-7.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    F. Soto, and D. S. Mainardi, "Role of dopants in dehydrogenation of NaMgH₃ core-shell nanostructures", 2012 AIChE Annual Meeting, Conference paper, 2012, [no volume or page number]. ISBN: 978-081691073-1.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    F.A. Soto, S. Gwayali, P. Kharidehal, T. Oyeleke, A. Overby, and D.S. Mainardi, "Exploring Co-Based Catalysts for Sustainable Energy: Fischer-Tropsch Reactions by Density Functional Theory", NSF EPSCOR Conference, Nashville TN, 2013.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    F.A. Soto, S. Gwayali, P. Kharidehal, T. Oyeleke, and D.S. Mainardi, "On the Road for Clean Energy : Computational Study of Catalysts for Fischer–Tropsch Reactions", Proceedings of Louisiana EPSCoR RII LA-SiGMA 2013 Symposium, BR, LA 2013, p.141.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    F.A. Soto, S. Gwayali, P. Kharidehal, T. Oyeleke, and D.S. Mainardi, "On the Road for Clean Energy : Computational Study of Catalysts for Fischer–Tropsch Reactions", Proceedings of Louisiana EPSCoR RII LA-SiGMA 2013 Symposium, BR, LA 2013.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    G. L. Gutsev, C. A. Weatherford , P. Jena , E. Johnson , and B. R. Ramachandran, "Structure and properties of Fe_n, Fe_n–, and Fe_n+ clusters, n = 7 – 20", J. Phys. Chem. A, 2012, 116, 10218-10228.
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    G. L. Gutsev, C. A. Weatherford, P. Jena, and B. R. Ramachandran, "Competition between surface chemisorption and cage formation in Fe₁₂O₁₂ clusters", Chemical Physics Letters, 2013, 556, 211-216.
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    H. Wu, O. T. Cummings, and C. D. Wick, "Computational investigation on the effect of alumina hydration on lithium ion mobility in poly(ethylene oxide) LiClO₄ electrolytes", J. Phys. Chem. B, 2012, 116 (51), 14922-14932.
    Corresponding Author: Collin Wick, cwick -AT- latech.edu
    
    J. P. Perdew, J. Tao, P. Hao, A. Ruzsinszky, G. I. Csonka, and J. M. Pitarke, "Spherical-shell model for the van der Waals coefficients between fullerenes and/or nearly-spherical nano-clusters", Journal of Physics: Condensed Matter, to appear, 2012, 24(42), 424207. doi:10.1088/0953-8984/24/42/424207
    Corresponding Author: Adrienn Ruzsinszky, aruzsinszky -AT- temple.edu
    
    J. Smith, M. Romanus, P. K. Mantha, Y. El Khamra, T. C. Bishop and S. Jha, "Scalable Online Comparative Genomics of Mononucleosomes: A BigJob", Proceedings of the Conference on Extreme Science and Engineering Discovery Environment: Gateway to Discovery (XSEDE '13), 2013, Article 23, pgs 1-8.
    Corresponding Author: Tom Bishop, bishop -AT- latech.edu
    
    J. Sun, B. Xiao, Y. Fang, R. Haunschild, P. Hao, A. Ruzsinszky, G.I. Csonka, G.E. Scuseria, and J.P. Perdew, "Density Functionals that Recognize Covalent, Metallic, and Weak Bonds", Physical Review Letters, 2013, 111, 106401.
    Corresponding Author: Adrienn Ruzsinszky, aruzsinszky -AT- temple.edu
    
    J. Tao, J.P. Perdew, and A. Ruzsinszky, "Accurate multipole dynamic polarizabilities and van der Waals coefficients", PNAS, 2012, 109, 18-21.
    Corresponding Author: Adrienn Ruzsinszky, aruzsinszky -AT- temple.edu
    
    L. W. Kiruri , B. Dellinger , and S. Lomnicki *, "Tar Balls from Deep Water Horizon Oil Spill: Environmentally Persistent Free Radicals (EPFR) Formation During Crude Weathering", Environ. Sci. Technol., 2013, 47(9), 4220-4226.
    Corresponding Author: Barry Dellinger, barryd -AT- lsu.edu
    
    P. Hao, J. Sun, B. Xiao, A. Ruzsinszky, G. I. Csonka, J. Tao, S. Glindmeyer, and J. Perdew, "Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions", Journal of Chemical Theory and Computation, 2012, 9(1), 355-363.
    Corresponding Author: Adrienn Ruzsinszky, aruzsinszky -AT- temple.edu
    
    P. Zhu, K. D. Papadopoulos and L. R. Pratt, "Pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol," J. Chem. Phys., 2012, 137, 174501.
    Corresponding Author: Lawrence R Pratt, lpratt -AT- tulane.edu
    
    R. Mukherjee, A. Thota, H. Fujioka, T.C. Bishop, and S. Jha, "Running Many Molecular Dynamics Simulations on Many Supercomputers", Proceedings of XSEDE12 Conference, July 16-20, 2012, Chicago, IL.
    Corresponding Author: Tom Bishop, bishop -AT- latech.edu
    
    S. Killa, L. Cui, E. Murray, and D. Mainardi, "Kinetics of Nitric Oxide and Oxygen Gases on Porous Y-Stabilized ZrO₂-Based Sensors", Molecules 2013, 18, 8, 9901-9918; doi:10.3390/molecules18089901
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    S. Killa, L. Cui, E. P. Murray, and D. S. Mainardi, "Nitric Oxide Gas Phase Kinetics on Y-stabilized ZrO₂ Sensors", Molecules, 2013, 18, 9901.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    S. L. Daniels, O. Kizilkaya, P. T. Sprunger, D. A. Lytle, J. C. Garno, "Nanoscale Surface Characterization of Aqueous Copper Corrosion: Effects of Immersion Interval and Orthophosphate Concentration", Applied Surface Science, 2013, 285P, 823– 831.
    Corresponding Author: Jayne Garno, jgarno -AT- lsu.edu
    
    S. Laosooksathit, C. Leangsuksun, "GPGPU Performance Model", 2012 RII LA-SiGMA Symposium, 2012.
    Corresponding Author: Box Leangsuksun, box -AT- coes.latech.edu
    
    S. Mahne, G. Chuang, E. Pankey, L. Kiruri, P. Kadowitz, B. Dellinger, and K. Varner, "Environmentally Persistent Free Radicals Decrease Cardiac Function and Increase Pulmonary Artery Pressure", American Journal of Physiology - Heart and Circulatory Physiology, 2012, 303, 9, H1135-H1142. [http://ajpheart.physiology.org/content/303/9/H1135.short]
    Corresponding Author: Barry Dellinger, barryd -AT- lsu.edu
    
    Soto F. and Mainardi D.S., "A DFT Study of NaMgH3 (001) Surfaces: Lattice Dynamics", 2013 AIChE Spring Meeting and 9th Global Congress on Process Safety, ISBN: 978-081691075-5, San Antonio, TX; April 28-May 2, 2013
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    Soto F., Gyawali S., Kharidehal P., Oyeleke T., and Mainardi D.S., "On the Road for Clean Energy: Computational Study of Catalysts for Fischer–Tropsch Reactions", Proceedings of Louisiana EPSCoR RII LA-SiGMA 2013 Symposium, July 30, 2013, Baton Rouge, LA.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    Tao, J., Perdew, J.P, Ruzsinszky, A., "Long-Range Van Der Waals Interaction", International Journal of Modern Physics B, 2013, 27, 18.
    Corresponding Author: Adrienn Ruzsinszky, aruzsinszky -AT- temple.edu
    
    V. Podduturi, D.P. O'Neal, I.B. Magana, and P. Derosa, "Simulation of transport and extravasation of nanoparticles in tumors which exhibit enhanced permeability and retention effect", Computer Methods and Programs in Biomedicine 112 (1) , pp. 58-68.
    Corresponding Author: Pedro Derosa, pderosa -AT- latech.edu
    
    W. Dai, F. Han, and D. Hui, "A numerical method for simulating hydrogen absorption in metal-H₂ reactors for hydrogen storage", World Journal of Engineering, 2013, 10, 29-38.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    W. Dai, F. Han, and Z. Sun, "Accurate numerical method for solving dual-phase-lagging equation with temperature jump boundary condition in nano heat conduction", International Journal of Heat and Mass Transfer, 2013, volume 64, pp. 966-975.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    X. You, M. I. Chaudhari, L. R. Pratt, N. Pesika, K. M. Aritakula, S. W. Rick, "Interfaces of Propylene Carbonate", J. Chem. Phys., 2013, 138, 11, 114708.
    Corresponding Author: Steve Rick, srick -AT- uno.edu
- Partially Supported
  - A. Joshi, E. Abdullayev, A. Vasiliev, Y. Lvov, "Interfacial modification of clay nanotubes for sustained release of corrosion inhibitors", Langmuir, 2012, 29, 7439.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    A. Ruzsinszky, J. P. Perdew, J. Tao, G. I. Csonka, and J. M. Pitarke, "van der Waals Coefficients for Nanoclusters: Fullerenes Defy Conventional Wisdom", Physical Review Letters, 2012, 109, 233203-1-5.
    Corresponding Author: Adrienn Ruzsinszky, aruzsinszky -AT- temple.edu
    
    B. Chen, K. Lutker, S. V. Raju, J. Yan, W. Kanitpanyacharoen, J. Lei, S. Yang, H. R. Wenk, H. Mao, and Q. Williams, "Texture of Nanocrystalline Nickel: Probing the Lower Size Limit of Dislocation Activity," Science, December 14, 2012, 338(6113), 1448-1451. DOI: 10.1126/science.1228211
    Corresponding Author: Bin Chen, bchen -AT- lbl.gov
    
    B. Myers and S. M. Grayson, "Star-Dendritic-Linear Polymers as a Modular Platform to Probe Unimolecular Micelles.", Polymer Prepr., 2013. Online publication
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    B. Xiao, J. Sun, A. Ruzsinszky, J. Feng, R. Haunschild, G. E. Scuseria, and J. P. Perdew, "Testing density functionals for structural phase transitions of solids under pressure: Si, SiO₂ and Zr", Physical Review B, 2013, 88, 184103 (1-17).
    Corresponding Author: Adrienn Ruzsinszky, aruzsinszky -AT- temple.edu
    
    B. Zhang, H. Zhang, J. Hoskins, S. M. Grayson, "Exploring the Effect of Amphiphilic Architecture: Synthesis, Characterization and Assembly of both Cyclic and Linear Poly(ethylene glycol)-b-Polycaprolactone", Polym. Mater. Sci. Eng., 2013, 2 (10), pp 845–848.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    B. Zhang, H. Zhang, S.M. Grayson, "Tadpole Shaped Amphiphilic Poly(ethylene glycol)-b-Polycaprolactone Copolymer", Ring-Opening Polymerization and Click Chemistry Polym. Mater. Sci. Eng., 2013, 108,p. 201.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    C. E. Ekuma, C. H. Lin, J. Moreno, W. Ku, and M. Jarrell, "First-principles Wannier function analysis of the electronic structure of PdTe: Weaker magnetism and superconductivity", J. Phys.: Condens. Matter, 2013, 25, 405601.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    C. E. Ekuma, M. Jarrell, J. Moreno, and D. Bagayoko, "Re-examining the electronic structure of germanium: A first-principle study", Physics Letters A, 2013, 377, 2172–2176.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    C. E. Ekuma, M. Jarrell, J. Moreno, L. Franklin, G. L. Zhao, J.T. Wang, and D. Bagayoko, "First principle local density approximation description of the electronic properties of ferroelectric sodium nitrite", Materials Chemistry and Physics, 2012, 136, 2-3, 1137-1142.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    C. E. Ekuma, Z. Y. Meng, H. Terletska, J. Moreno, M. Jarrell, and V. Dobrosavljevi, "Dynamical Cluster Approximation-Typical Medium Theory Approach to Disordered system", Proceedings of Louisiana EPSCoR RII LA-SiGMA, 2012, 21-24.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    D. Bagayoko, L. Franklin, and C. E. Ekuma, "Self-consistent Calculations of Electronic Properties of Systems with Energy or Band Gap", American Physical Society, APS March Meeting 2012, February 27-March 2, 2012, abstract #B24.013
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    D. Bagayoko, L. Franklin, C. E. Ekuma, Y. Malozovsky, B. Khamala, Y. I. Diakite, and A. Saliev, "Density Functional Theory Revisited: The Mathematical and Physical Condition for the Physical Content of the Eigenvalues", Proceedings of Louisiana EPSCoR RII LA-SIGMA 2013 Symposium, Baton Rouge, LA, July 29, 2013, p. 21-24.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    D. M. Rogers, D. Jiao, L. R. Pratt, and S. B. Rempe, ed. R. A. Wheeler, "Structural models and molecular thermodynamics of hydration of ions and small molecules", Ann. Rep. Comp. Chem., Elsevier, 2012, 8, 71-128.
    Corresponding Author: Lawrence R Pratt, lpratt -AT- tulane.edu
    
    E. Abdullayev, A. Joshi, W. Wei, and Y. Lvov, "Enlargement of halloysite Clay Nanotube Lumen by Selective Etching of Aluminum Oxide", ACS Nano, 2012, 6, 7216.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    E. Abdullayev, A. Vasiliev, and Y. Lvov, "Halloysite Nanotubule Clay for Efficient Water Purification", J. Colloids & Interface Sciences, 2013, 406, 121.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    F. Han and W. Dai*, "New higher-order compact finite difference schemes for 1D heat conduction equations", Applied Mathematical Modelling, 2013, vol. 37, pp. 7940-7953.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    F. I. Moxley III, T. Byrnes, F. Fujiwara, and W. Dai, "Generalized finite-difference time-domain quantum method for the N-body interacting Hamiltonian", Computer Physics Communications, 2012, 183, 2434-2440.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    F. Zhu and W. Dai, "Numerical simulation of nanopulse penetration of biological matters using the ADI-FDTD method", Proceedings of the ASME 2012 International Mechanical Engineering Congress & Exposition, 2012,73-10(E), 124 p.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    G. L. Gutsev, C. A. Weatherford, K. G. Belay, and B. R. Ramachandran, "An all-electron density functional theory study on the structure and properties of the neutral and singly charged M₁₂ and M₁₃ clusters: M=Sc–Zn", J. Chem. Phys., 2013, 138, 164303.
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    G. Li, O. Ajisafe, and H. Meng, "Effect of Strain Hardening of Shape Memory Polymer Fibers on Healing Efficiency of Thermosetting Polymer Composites", Polymer, 2013, 54, 2, 920-928.
    Corresponding Author: Guoqiang Li, Guoqiang_Li -AT- subr.edu
    
    H. Devalapally, S. Silchenko, F. Zhou, J. McDade, G. Goloverda, A. Owen, and I. J. Hidalgo,"Evaluation of a Nanoemulsion Formulation Strategy for Oral Bioavailability Enhancement of Danazol in Rats and Dogs", Journal of Pharmaceutical Sciences, 2013, 102, 3808–3815.
    Corresponding Author: Galina Goloverda, gzgolove -AT- xula.edu
    
    H. S. Ashbaugh, "Solvent cavitation under solvophobic confinement", The Journal of chemical physics, 2013, 139(6), 064702.
    Corresponding Author: Hank Ashbaugh, hanka -AT- tulane.edu
    
    H. Terletska, S.-X. Yang, Z. Y. Meng, J. Moreno, and M. Jarrell, "Dual Fermion Method for Disordered Electronic Systems", Phys. Rev. B, 2013, 87, 13, 134208. [arXiv:1210.4152]
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    J. E. Ortmann, J. Y. Liu, J. Hu, M. Zhu, J. Peng, M. Matsuda, X. Ke, and Z. Q. Mao, "Competition Between Antiferromagnetism and Ferromagnetism in Sr₂RuO₄ Probed by Mn and Co Doping", Scientific Report, 2013, 3, 2950.
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    J. Hu, T.J. Liu, Bin Qian and Z.Q. Mao, "Coupling of electronic and magnetic properties in Fe1+y(Te1-xSe x)", Physical Review B, 2013, 88, 094505.
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    J. Lao, and D. Moldovan, "Formation of Nanotubes and Nanocoils by Spontaneous Self-Rolling of Aluminum (001)/(111) Bilayers", JOM, 2013, 65, 168-174.
    Corresponding Author: Dorel Moldovan, dmoldo1 -AT- lsu.edu
    
    J. Lei, B. Chen, S. Guo, K. Wang, L. Tan, E. Khosravi, J. Yuan, S. Vennila, and S. Yang, "Structural and mechanical stability of dilute yttrium doped chromium", Applied Physics Letters, January 2013, 102, 21901-21904.
    Corresponding Author: Shizhong Yang, shizhong_yang -AT- subr.edu
    
    J. Li, C. E. Ekuma, I. Vekhter, M. Jarrell, J. Moreno, S. Stadler, A. Karki, and R. Jin, "Physical Properties of Ba₂Mn₂Sb₂O Single Crystals", Phys. Rev. B, 2012, 86, 195142.
    Corresponding Author: Juana Moreno, moreno -AT- lsu.edu
    
    J. M. Vargas, A. Srivastava, E. Garza, A. Yourdkhani, G. Caruntu, and L. Spinu, "Dynamics and collective state of ordered magnetic nanoparticles in mesoporous systems", Journal of Applied Physics, 2012, 112, 9, 094309.
    Corresponding Author: Leonard Spinu, LSpinu -AT- uno.edu
    
    J. P. Perdew, "Perfectly Periodic Table of the Elements in the Nonrelativistic Limit of Large Atomic Number", Concepts and Methods in Theoretical Chemistry: Electronic Structure and Reactivity, 2013, 345-348.
    Corresponding Author: John Perdew, perdew -AT- temple.edu
    
    J. P. Perdew, A. Ruzsinszky, J. Sun, S. Glindmeyer, and G.I. Csonka, "van der Waals Interaction as a Summable Asymptotic Series", Physical Review A, 2012, 86, 062714.
    Corresponding Author: Adrienn Ruzsinszky, aruzsinszky -AT- temple.edu
    
    J. Sun, B. Xiao, Y. Fang, R. Haunschild, P. Hao, A. Ruzsinszky, G.I. Csonka, G.E. Scuseria, and J.P. Perdew, "Density Functionals that Recognize Covalent, Metallic, and Weak Bonds", Physical Review Letters, 2013, 111, 106401.
    Corresponding Author: Adrienn Ruzsinszky, aruzsinszky -AT- temple.edu
    
    J. Sun, R. Haunschild, B. Xiao, G.E. Scuseria, and J.P. Perdew, "Semilocal and Hybrid Meta-Generalized Gradient Approximations Based on the Understanding of the Kinetic- Energy-Density Dependence", Journal of Chemical Physics, 2013, 138, 044113.
    Corresponding Author: John Perdew, perdew -AT- temple.edu
    
    J. T. Wang, G.-L. Zhao, D. Bagayoko, D.-S. Guo, J. Chen, and Z. Sun, "Energy Structure of Two-Dimensional Graphene-Semiconductor Quantum Dot," World Journal of Condensed Matter Physics, 2013, 3, 144-151.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    J.P. Perdew, "Climbing the Ladder of Density Functional Approximations", (Materials Theory Award Lecture), MRS Bulletin, 2013, 38, 743.
    Corresponding Author: John Perdew, perdew -AT- temple.edu
    
    K. Fung and D. S. Mainardi, "Ethanol oxidation model for Pt₂Ru₂Sn", AIChE Spring Meeting and 8th Global Congress on Process Safety, 2012. ISBN: 978-081691071-7.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    K. M. Tam, H. Fotso, S. X. Yang, T. W. Lee, J. Moreno, J. Ramanujam, and M. Jarrell, "Solving the Parquet Equations for the HubbardModel beyond Weak Coupling", Physical Review E, January 2013, 87, 013311-1--013311-16.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    K. S. Chen, Z. Y. Meng, T. Pruschke, J. Moreno, and M. Jarrell, "Lifshitz transition in the two-dimensional Hubbard model", Physical Review B, 2012, 86, 16, 165136. [http://prb.aps.org/abstract/PRB/v86/i16/e165136]
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    K. S. Chen, Z. Y. Meng, U. Yu, S. Yang, M. Jarrell, and J. Moreno, "Unconventional superconductivity on the triangular lattice Hubbard model", Phys. Rev. B, 2013, 88, 041103(R).
    Corresponding Author: Juana Moreno, moreno -AT- lsu.edu
    
    L. Franklin, C. E. Ekuma, G. L. Zhao, and D. Bagayoko, "Density functional theory description of electronic properties of wurtzite zinc oxide", Journal of Physics and Chemistry of Solids, 2013, 74, 729-736.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    L. G. Butler and E. H. Lehmann, "Enhancement in Cold Neutron Imaging: A Comparison of Experiments at Edges and Interfaces with Ray-tracing based on Refraction and Reflection," 2013 Physics Procedia, 2013, Volume 43, 2013, 149-160. ISSN 1875-3892, 10.1016/j.phpro.2013.03.018.
    Corresponding Author: Les Butler, lbutler -AT- lsu.edu
    
    L. G. Butler, E. H. Lehmann, and B. Schillinger, "Neutron Radiography, Tomography, and Diffraction of Commercial Lithium-ion Polymer Batteries", Physics Procedia, 2013, Volume 43, 31-336. ISSN 1875-3892, 10.1016/j.phpro.2013.03.039.
    Corresponding Author: Les Butler, lbutler -AT- lsu.edu
    
    L. Isaev, K. Aoyama, I. Paul, I. Vekhter, "Orbital order and Hund's rule frustration in Kondo lattices", Physical Review Letters, 2013, 111, 157202.
    Corresponding Author: Ilya Vekhter, vekhter -AT- lsu.edu
    
    L. M. Malkinski, R. Eskandari, A. L. Fogel, and S.-G. Min, "Unusual magnetization characteristics of Fe-Ni films with graded composition", Journal of Applied Physics, 2012, 111, 07A320.
    Corresponding Author: Leszek Malkinski, lmalkins -AT- uno.edu
    
    L. M. Pratt, B. K. Mai, and B. R. Ramachandran, "Carbenoid alkene insertion reactions of oxiranyllithiums," J. Org. Chem., 2012, 77, 8605-8614.
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    L. Tan and S. Yang, "First principles calculation of Nb₂AlC/Nb interfaces", JOM, 2013, 65, 326-331.
    Corresponding Author: Shizhong Yang, shizhong_yang -AT- subr.edu
    
    M. Biswas, J. Langowski, and T. C. Bishop, "Atomistic Simulations of Nucleosomes", WIRES Computational Molecular Science, 2013, Volume 3(4), pp 378-392.
    Corresponding Author: Tom Bishop, bishop -AT- latech.edu
    
    M. C. Patterson , N. D. Keilbart, L. Kiruri, C. A. Thibodeaux, S. Lomnicki, R. L. Kurtz , E. D. Poliakoff, B. Dellinger, and P. T. Sprunger, "EPFR Formation from Phenol adsorption on Al2O3 and TiO2: EPR and EELS studies", Journal of Chemical Physics, August 2013, Volume 422, pp 277-282.
    Corresponding Author: Phil Sprunger, phils -AT- lsu.edu
    
    M. J. Polking, M. G. Han, A. Yourdkhani, V. Petkov, C. F. Kisielowski, V. V. Volkov, Y. Zhu, G. Caruntu. A. P. Alivisatos and R. Ramesh, "Ferroelectric Order in Individual Nanometre-Scale Crystals", Nature Materials, 2012, 11, 700.
    Corresponding Author: Gabriel Caruntu, g.caruntu -AT- cmich.edu
    
    M. Romanus, P. K. Mantha, M. McKenzie, T. C. Bishop, E. Gallichio, A. Merzky, Y. Khamra, and S. Jha, "The anatomy of successful ECSS projects: lessons of supporting high-throughput high-performance ensembles on XSEDE. XSEDE '12.", Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment: Bridging from the eXtreme to the campus and beyond (p. 46). ACM.
    Corresponding Author: Tom Bishop, bishop -AT- latech.edu
    
    Myers, Brittany K.; Lapucha, Joanna E.; Grayson and Scott M., "Synthesis and MALDI ToF MS Characterization of Dendronized Poly(ethylene Glycols)" , Brazil. J.Pharm. Sci. 2013, 49, 45-55.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    N.V. Seetala, D.S. Fasheru, G. St. Luce, N.D. Subramanian, J.J. Spivey, and A. Gunasekaran, "Positron Lifetime and SEM Studies of Porous Silica", World Journal of Engineering 10 (2013) 199-204.
    Corresponding Author: Naidu Seetala, naidusv -AT- gram.edu
    
    P. Kucheryavy, J. B. He, V. T. John, P. Maharjan, L. Spinu, G. Z. Goloverda, and V. Kolesnichenko, "Superparamagnetic Iron Oxide Nanoparticles with Variable Size and an Iron Oxidation State as Prospective Imaging Agents," Langmuir, 2013, 29, 710-716.
    Corresponding Author: Vladimir Kolesnichenko, vkolesni -AT- xula.edu
    
    R. Haunschild, J.P. Perdew, and G.E. Scuseria, "Insensitivity of the Error of the Minimally-Empirical Hybrid Functional revTPSSh to its Parameters", Journal of Chemical Physics, 2012, 137, 224104.
    Corresponding Author: John Perdew, perdew -AT- temple.edu
    
    R. Singh, N. N. Rajput, X. He, J. Monk and F. R. Hung, "Molecular dynamics simulations of the ionic liquid [EMIM+][TFMSI-] confined inside rutile (110) slit nanopores", Phys. Chem. Chem. Phys. 2013, 15, 16090-16103
    Corresponding Author: Francisco Hung, frhung -AT- lsu.edu
    
    S. J. Keasler, H. Kim, B. Chen, "Sign Preference in Ion-induced Nucleation: Contributions to the Free Energy Barrier," J. Chem. Phys., 2012, 137, 174308.
    Corresponding Author: Bin Chen, binchen -AT- lsu.edu
    
    S. L. Tesar, V. M. Kasyanenko, I. V. Rubtsov, G. I. Rubtsov, A. L. Burin, "Theoretical Study of Internal Vibrational Relaxation and Energy Transport in Polyatomic Molecules", J. Phys. Chem. A, 2013, 117, 2, 315-323.
    Corresponding Author: Alexander L Burin, aburin - AT- tulane.edu
    
    S. Marathe, X. Xiao, M. J. Wojcik, R. Divan, L. G. Butler, K. Ham, K. Fezzaa, M. Erdmann, H. H. Wen, W. Lee, A. T. Macrander, F. De Carlo, D. C. Mancini and L. Assoufid. "Development of Grating-based X-ray Talbot Interferometry at the Advanced Photon Source", International Workshop on X-Ray and Neutron Phase Imaging with Gratings. AIP Conference Proceedings, 2012, Volume 1466, pp. 249-254.
    Corresponding Author: Les Butler, lbutler -AT- lsu.edu
    
    S. Min, J. Gaffney, R. Eskandari, J. Tripath, J. H. Lim, J. B. Wiley, and L. Malkinski, "Novel approach to control diameter of self-rolled magnetic microtubes by anodizing Ti layer", Magnetics Letters IEEE, 2012, 3, [article 4000304], 1-4.
    Corresponding Author: Leszek Malkinski, lmalkins -AT- uno.edu
    
    S. Sabo, D. Jiao, S. Varma, L. R. Pratt, and S. B. Rempe, "Case study of Rb+(aq), quasi-chemical theory of ion hydration, and the no split occupancies rule,", Ann. Rep. Prog. Chem. Soc. C, 2013, 2013, 109, 266--278.
    Corresponding Author: Lawrence R Pratt, lpratt -AT- tulane.edu
    
    Sanjay Kodiyalam, Michael Benissan, Stephen Akwaboa, Patrick Mensah, Amitava Jana, and Diola Bagayoko, "Parallel Molecular Dynamics Simulations and Immersive Visualization of Thermal Barrier Coatings Components: Thermally Growing Oxide and YTTRIA Stabilized Zirconia," Proceedings of the ASME 2013 International Mechanical Engineering Congress and Exposition IMECE2013, November 13-21, 2013, San Diego, CA, USA.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    Singh, R.; Rajput, N. N.; He, X.X.; Monk, J.; Hung, F. R., "Molecular dynamics simulations of the ionic liquid [EMIM+][TFMSI-] confined inside rutile (110) slit nanopores", Physical Chemistry Chemical Physics,Volume, 15(38), pp 16090-16103.
    Corresponding Author: Francisco Hung, frhung -AT- lsu.edu
    
    Stephanie L. Daniels, Phillip T. Sprunger, Orhan Kizilkaya,Darren A. Lytle, Jayne C. Garno. "Nanoscale surface characterization of aqueous copper corrosion: Effects of immersion interval and orthophosphate concentration", Applied Surface Science 285P, 2013, 823–831.
    Corresponding Author: Jayne Garno, jgarno -AT- lsu.edu
    
    T. D. Loeffler, D. E. Henderson, and B. Chen, "Vapor-liquid nucleation in two dimensions: On the intriguing sign switch of the errors of the classical nucleation theory", Journal of Chemical Physics, 2012, 137, 194304.
    Corresponding Author: Bin Chen, binchen -AT- lsu.edu
    
    W. Dai, F. Han, and Z. Sun, "Accurate numerical method for solving dual-phase-lagging equation with temperature jump boundary condition in nano heat conduction", International Journal of Heat and Mass Transfer, 2013, volume 64, pp. 966-975.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    X. He, J. Teng, V.B. Nascimento, R.G. Moore, G. Li, C. Chen, J. Zhang, and E.W. Plummer, "Surfaces of Transition-Metal Compounds: The Interplay between Structure and Functionality", In Frontiers of 4d- and 5d- Transition Metal Oxides, 2013, pp 215-267.
    Corresponding Author: Ward Plummer, wplummer -AT- phys.lsu.edu
    
    Y. Chen and R. Lipton, "Multiscale methods for engineering double negative metamaterials," Photonics and Nanostructures Fundamentals and Applications, 2013, 7, 5.
    Corresponding Author: Robert Lipton, lipton -AT- math.lsu.edu
    
    Y. Chen, and R. Lipton, "Resonance and double negative behavior in metamaterials", Archive for Rational Analysis, 2013,1-34.
    Corresponding Author: Robert Lipton, lipton -AT- math.lsu.edu
    
    Y. Fang, B. Xiao, J. Tao, J. Sun, and J.P. Perdew, "Ice Phases Under Ambient and High Pressures: Insights from Density Functional Theory", Physical Review B, 2013, 87, 21401.
    Corresponding Author: John Perdew, perdew -AT- temple.edu
    
    Y. Malozovsky, L. Franklin, E.C. Ekuma, G.L. Zhao, and D. Bagayoko,"Ab-initio Calculations of Electronic Properties of InP AND GaP", International Journal of Modern Physics B, 2013, Volume 27 (15), 1362013.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    Y. Wang, S. M. Grayson, "Amphiphilic Homopolymers Prepared by ATRP", American Chemical Society Division of Polymer Materials: Science & Engineering, 2013, 108, p. 1.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    Y. Zhen, J. Arredondo, G. Zhao, "Unusual Dielectric Loss Properties of Carbon Nanotube—Polyvinylidene Fluoride Composites in Low Frequency Region (100 Hz < f < 1 MHz)", Open Journal of Organic Polymer Materials, 2013, 3, 99-103.
    Corresponding Author: Guang-lin Zhao, GUANG-LIN_ZHAO -AT- subr.edu
    
    Z. K. Liu, R. H. He, D. H. Lu, M. Yi, Y. L. Chen, M. Hashimoto, R. G. Moore, S. K. Mo, J. Hu, T. J. Liu, Z. Q. Mao, T. P. Devereaux,1 Z. Hussain, and Z.-X. Shen, "Signature of Coherent Polarons in Strong-Coupling Antiferromagnetic Ordered Iron Chalcogenid", Phys. Rev., 2013, Lett. 110, 037003.
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    Z. Li, G. L. Zhao, P. Zhang, S. Guo, J. Tang, " Thermoelectric Performance of Micro/Nano-Structured Bismuth-Antimony-Telluride Bulk from Low Cost Mechanical Alloying", Materials Sciences and Applications, 2012, 3, 833.
    Corresponding Author: Guang-lin Zhao, GUANG-LIN_ZHAO -AT- subr.edu
    
    Z. Wang and G. Zhao, "Microwave absorption properties of carbon nanotubes–epoxy composites in a frequency range of 2–20GHz", Open Journal of Composite Materials, 2013, 3, 17-23.
    Corresponding Author: Guang-lin Zhao, GUANG-LIN_ZHAO -AT- subr.edu
    
    Z. Wang, G. Wei, and G. Zhao, "Enhanced electromagnetic wave shielding effectiveness of Fe doped carbon nanotubes/epoxy composites", Appl. Phys. Lett., 2013, 103, 183109.
    Corresponding Author: Guang-lin Zhao, GUANG-LIN_ZHAO -AT- subr.edu
Publications 2013-2014
- Primarily Supported
  - E.F. Gomez, T. T. Tran, N.Q. Tran and D.K. Chakravorty, "Computational Studies of Oxi-Reductases for Improved Biofuel Cell Design", Proceedings of Louisiana EPSoR RII LA-SiGMA 2014 Symposium, 2014, Baton Rouge, LA, 33-36.
    Corresponding Author: Dhruva Chakravorty, dchakrav -AT- uno.edu
    
    L. Cui, F. Han, W. Dai, and E.P. Murray, "Influence of Microstructure on the Sensing Behavior of NOx Exhaust Gas Sensors", Journal of The Electrochemical Society, 2013, 161(3), B34-B38.
    Corresponding Author: Erica Murray, emurray -AT- latech.edu
    
    B. Zhang, and S.M. Grayson, "Exploring amphiphilic copolymer architectures with cyclic topology based on poly(ethylene glycol) and poly(e-caprolactone): synthesis, characterization and self-assembly behavior", Excellence in Graduate Polymer Research Symposium, ACS National Conference, March 2014, Dallas, TX.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    B.R. Ramachandran, S. Waithe, and L.M. Pratt, "Correction to: Rearrangement reactions of lithiated oxiranes", The Journal of organic chemistry, 2014, 79, 471-471.
    Corresponding Author: Lawrence R Pratt, lpratt -AT- tulane.edu
    
    C.D. Wick, "HCl Accommodation, Dissociation, and Propensity for the Surface of Water", Journal of Physical Chemistry A, 2013, 117, 12459-12467.
    Corresponding Author: Collin Wick, cwick -AT- latech.edu
    
    C.E. Ekuma, H. Terletska, Z.Y. Meng, J. Moreno, M. Jarrell, S. Mahmoudian, and V. Dobrosavljevic, "Effective Cluster Typical Medium Theory for Diagonal Anderson Disorder Model in One- and Two-Dimensions", Journal of Physics: Condensed Matter, 2014, 26, 274209.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    "C.E. Ekuma, J. Moreno, and M. Jarrell, "Electronic, transport, optical, and structural properties of rocksalt CdO", Journal of Applied Physics, October 2013, 114 (15), 513705."
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    C.E. Ekuma, V. Anisimov, J. Moreno, and M. Jarrell, "Electronic Structure and Spectra of CuO", European Physical Journal B, 2014, 87(23), 1-6.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    D. Chanda, M. Hoppens, D. Hayes, and R.V. Devireddy, "Liposome-Nanoparticle Conjugate as AntiMicrobial Delivery Agent", ASME IMECE, November 2013, San Diego, CA.
    Corresponding Author: Ram Devireddy, devireddy -AT- me.lsu.edu
    
    F. Gao, G.L. Zhao, and S. Yang, "Catalytic Reactions on the Open-edge Site of Nitrogen-doped Carbon Nanotubes as Cathode Catalyst for Hydrogen Fuel Cells", ACS CATALYST, 2014, 4, 1267-1273.
    Corresponding Author: Shizhong Yang, shizhong_yang -AT- subr.edu
    
    F. Han, "Numerical simulation of hydrogen absorption/desorption processes in cylindrical metal-hydrogen reactors for hydrogen storage", Louisiana Tech University, May 2014.
    Corresponding Author: Fei Han, fha003 -AT- latech.edu
    
    G.L. Gutsev, L.E. Johnson, K.G. Belay, C.A. Weatherford, L.G. Gutsev, and B.R. Ramachandran, "Structure and magnetic properties of Fe12X clusters", Chemical Physics, 2014, 430, 62-68.
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    G.L. Gutsev, L.E. Johnson, K.G. Belay, C.A. Weatherford, L.G. Gutsev, and B.R. Ramachandran, "Structure and magnetic properties of FenGd clusters, n = 12-19", European Journal of Physics D, 2014, 68(4), 1-9.
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    J. Hu, J.Y. Liu, and Z.Q. Mao, "Spin' orbit coupling and weak antilocalization in the thermoelectric material β-K2Bi8Se13", Journal of Physics: Condensed Matter, 2014, 26, 095801.
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    J.I. Ejembi, I.H. Nwigboji, L. Franklin, Y. Malozovsky, G.L. Zhao, and D. Bagayoko, "Ab-initio calculations of electronic, transport, and structural properties of boron phosphide", Journal of Applied Physics, 2014, 116, 103711.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    L. Liu, S. Parameswaran, S.M. Grayson, H.S. Ashbaugh, A. Sharma, and S.W. Rick, "Molecular dynamics simulations of linear and cyclic amphiphilic polymers in aqueous and organic environments", Journal of Physical Chemistry B, 2014, 118, 6491-6497.
    Corresponding Author: Steve Rick, srick -AT- uno.edu
    
    L.M. Pratt, B.K. Mai, and B.R. Ramachandran, "Correction to: Carbenoid Alkene Insertion Reactions of Oxiranyllithiums", Journal of Organic Chemistry, 2014, 79, 472-472.
    Corresponding Author: Ramu Ramachandran, ramu -AT- latech.edu
    
    M.I. Chaudhari, S. Holleran, H.S. Ashbaugh, and L.R. Pratt, "Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic", Proceedings of the National Academy of Science USA, 2013, 110(51), 20557-20562.
    Corresponding Author: Lawrence R Pratt, lpratt -AT- tulane.edu
    
    R. Nutsugah, M. Triay, A. Cooley, D. Sparacino, T. LaCour, J. Castillo, D. Maynard, S. Akwaboa, M. Martin, P. Mensah, and M. Pauken, "Design, Integration, and Initial Testing of an Integrated System for Thermal Conductivity Measurement of Insulating Materials at High Pressure", 2014 AIAA Sci-Tech Meeting, January 2014, National Harbor, Maryland.
    Corresponding Author: Patrick Mensah, PATRICK_MENSAH -AT- subr.edu
    
    S. Khanal, A. Diaconu, J.M. Vargas, D.R. Lenormand, C. Garcia, C.A. Ross, and L. Spinu, "Exchange Bias in (FeNi/IrMn)n Multilayer Films evaluated by Static and Dynamic Techniques", Journal of Physics D: Applied Physics, 2014, 47, 1-8.
    Corresponding Author: Leonard Spinu, LSpinu -AT- uno.edu
    
    S. Killa, and D. Mainardi, "A Need for NOx exhaust sensor: Computational study of gaseous reaction over Au/YSZ substrate", LA-Sigma Symposium, Marriott, May 2014, Baton Rouge, LA.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    S. Laosooksathit, "Performance Modeling and Optimization for GPGPU", Louisiana Tech University, February 2014.
    Corresponding Author: Box Leangsuksun, box -AT- coes.latech.edu
    
    S. Laosooksathit, "Performance Modeling and Optimization Techniques for Heterogeneous/GPGPU Computing", Lousiana Tech University, March 2014, Ruston, LA.
    Corresponding Author: Box Leangsuksun, box -AT- coes.latech.edu
    
    S. Laosooksathit, R. Nassar, C. Leangsuksun, and M. Paun, "Reliability-aware performance model for optimal GPU-enabled cluster environment", The Journal of Supercomputing, June 2014, 68 (3), 1630-1651.
    Corresponding Author: Box Leangsuksun, box -AT- coes.latech.edu
    
    S.-X. Yang, H. Terletska, Z.Y. Meng, J. Moreno, and M. Jarrell, "Mean-field embedding of the dual fermion approach for correlated electron systems", Physical Review, December 2013, E 88, 063306.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    S.L. Daniels, P.T. Sprunger, O. Kizilkaya, D.A. Lytle, and J.C. Garno, "Nanoscale surface characterization of aqueous copper corrosion: Effects of immersion interval and orthophosphate concentration", Applied Surface Science, November 2013, 285(B15), 823-831.
    Corresponding Author: Jayne Garno, jgarno -AT- lsu.edu
    
    T.D. Loeffler and B. Chen, "Surface induced nucleation of a Lennard-Jones system on an implicit surface at sub-freezing temperatures: A comparison with the classical nucleation theory", Journal of Chemical Physics, 2013, 139(23), 234707.
    Corresponding Author: Bin Chen, binchen -AT- lsu.edu
    
    W. Raziano, J. Franklin and L. Henry, "Ultraviolet Radiation effects on the electrical resistivity of some La(Ca/Sr)MnO materials", Louisiana EPSCoR RII LA-SiGMA 2014 Symposium, July 2014, Tulane University, New Orleans, LA. W. Zhang, X. You, and L.R. Pratt, "Multi-scale theory in the molecular simulation of electrolyte solutions", The Journal of Physical Chemistry B, 2014, 118 (28), 7730-7738.
    Corresponding Author: Lawrence R Pratt, lpratt -AT- tulane.edu
    
    X. You, M.I. Chaudhari, and L.R. Pratt, "Comparison of Mechanical and Thermodynamical Evaluations of Electrostatic Potential Differences between Electrolyte Solutions", AQUA INCOGNITA, pp. 434-442, editors B. W. Ninham and P. Lo Nostro (Connor Court Publishing Pty Ltd., 2014)
    Corresponding Author: Lawrence R Pratt, lpratt -AT- tulane.edu
    
    Y. Malozovsky, E.C. Ekuma, and D. Bagayoko, "Ab-initio DFT prediction of Electronic Properties and Effective Masses of Li2S", Proceedings of Louisiana EPSCoR RII LA-SiGMA 2014 Symposium, August 18, 2014, Baton Rouge, LA, p. 5-8.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    Y. Wang, A.O. Alb, J. He, and S.M. Grayson, "Neutral Linear Homopolymers Prepared by Atom Transfer Radical Polymerization", Polymer Chemistry, January 2014, 5, 622-629.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    Y. Fang, S. Feng, K.-M. Tam, Z. Yun, J. Moreno, J. Ramanujam, and M. Jarrell, "Parallel Tempering Simulation of the three-dimensional Edwards-Anderson Model with Compact Asynchronous Multispin Coding on GPU," Computer Physics Communications, 2014, 185, 10, 2467-2478.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
- Partially Supported
  - C. Whicker, S. Joseph, E. Gomez, S. Tumuslime and D.K. Chakravorty, "Computational Studies of the Self-assembly of Surfactant Molecules", Proceedings of Louisiana EPSoR RII LA-SiGMA 2014 Symposium, 2014, Baton Rouge, LA, 37-40.
    Corresponding Author: Dhruva Chakravorty, dchakrav -AT- uno.edu
    
    D.K. Chakravorty and K.M. Merz Jr., "Studying Allosteric Regulation in Metal Sensor Proteins Using Computational Methods", Advances in Protein Chemistry and Structural Biology, 2014, 96, 181-218.
    Corresponding Author: Dhruva Chakravorty, dchakrav -AT- uno.edu
    
    J.D. Carter, J.D. Mathias, E.F. Gomez, Y. Ran, F. Xu, L. Galiano, N.Q. Tran, P.W. D'Amore, C.S. Wright, D.K. Chakravorty and G.E. Fanucci, "Characterizing Solution Surface Loop Conformational Flexibility of the GM2 Activator Protein", Journal of Physical Chemistry (B), 2014, 118, 10607-10617.
    Corresponding Author: Dhruva Chakravorty, dchakrav -AT- uno.edu
    
    K. Bhaskaran-Nair, K. Kowalski, J. Moreno, M. Jarrell, and W. Shelton, "Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70", J. Chem. Phys., 2014, 141, 074304.
    Corresponding Author: William Shelton, wshelton -AT- lsu.edu
    
    M.R. Hasan and R.C. Whaley, "Effectively exploiting parallel scale for all problem sizes in LU factorization", 28th International Parallel & Distributed Processing Symposium (IPDPS2014), May 2014, Phoenix, AZ.
    Corresponding Author: Clint Whaley, cwhaley -AT- cct.lsu.edu
    
    N. Marom, T. Korzdorfer, X. Ren, A. Tkatchenko, and J.R. Chelikowsky, "Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 clusters", J. Phys. Chem. Lett., 2014, 5(14), 2395-2401.
    Corresponding Author: Noa Marom, nmarom -AT- tulane.edu
    
    N.N. Rajput, J. Monk, and F.R. Hung, "Ionic liquids confined in a realistic activated carbon model: A molecular simulation study", Journal of Physical Chemistry C, 2014, 118, 1540-1553.
    Corresponding Author: Francisco Hung, frhung -AT- lsu.edu
    
    S.A. Kulkarni, V.D. Lyles, W.K. Serem, R. Kumar, and J.C. Garno, "Solvent-responsive properties of octadecyltrichlorosiloxane nanostructures investigated using atomic force microscopy in liquid", Langmuir, 2014, 30(19), 5466-5473.
    Corresponding Author: Jayne Garno, jgarno -AT- lsu.edu
    
    A. Merille, J. Dean, N.V. Seetala, R. Li, and K.M. Dooley, "Positron Lifetime and Magnetization studies of Rare Earth Oxides as Desulfurization Adsorbents", Louisiana Academy of Sciences Meeting, March 2014, Alexandria, LA.
    Corresponding Author: Naidu Seetala, naidusv -AT- gram.edu
    
    A. Navulla and L. Meda, "Synthesis, Characterization and Electrochemical Studies of Bulk and Nano Sized LiNi4(PO4)3", Energy and Fuels, 2013, 58(1), 873.
    Corresponding Author: Lamar Meda, lmeda -AT- xula.edu
    
    A. Navulla, G. Stevens, I. Kovalenko, L. Meda, "Reversible High Capacity in Hierarchical Columnar RuO2 Nanoplates and Their Improved Performance in Lithium Ion Batteries", J. Phys. Chem. C., 2014, 118, 13382-13386.
    Corresponding Author: Lamar Meda, lmeda -AT- xula.edu
    
    A. Sepehri, T.D. Loeffler, and B. Chen, "Improving the efficiency of configurational-bias Monte Carlo: A density-guided method for generating bending angle trials for linear and branched molecules", The Journal of Chemical Physics, 2014. 141(7), 074102.
    Corresponding Author: Bin Chen, binchen -AT- lsu.edu
    
    A.L. Burin, A.O. Maksymov, K.D. Osborn, "Quantum coherent manipulation of two-level systems in superconducting circuits", Superconducting Science and Technology, 2014, 27, 084001.
    Corresponding Author: Alexander L Burin, aburin - AT- tulane.edu
    
    B. Chen, K. Lutker, J. Lei, J. Yan, S. Yang, and H.K. Mao, "Detecting Grain Rotation at the Nanoscale", Proceedings of the National Academy of Sciences, 2014, 111, 3350-3353.
    Corresponding Author: Shizhong Yang, shizhong_yang -AT- subr.edu
    
    B. Zhang, H. Zhang, B.K. Myers, R. Elupula, J. Jayawickramarajah, S.M. Grayson, "Determination of polyethylene glycol end group functionalities by combination of selective reactions and characterization by matrix assisted laser desorption/ionization time-of-flight mass spectrometry", Anal. Chim. Acta., 2014, 816, 28-40.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    B. Zhang, H. Zhang, R. Elupula, A.M. Alb, and S.M. Grayson, "Efficient Synthesis of High Purity Homo-Arm and Mikto-Arm Poly(ethylene Glycol) Stars Using Epoxide and Azide-Alkyne Coupling Chemistry", Macromolecular Rapid Communications, 2014, 35, 146-151.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    B.M. Wood, K. Ham, D.S. Hussey, D.L. Jacobson, A. Faridani, A. Kaestner, J.J. Vajo, P. Liu, T.A. Dobbins, and L.G. Butler, "Real-time observation of hydrogen absorption by LaNi5 with quasi-dynamic neutron tomography", Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2014, 324, 95-101.
    Corresponding Author: Les Butler, lbutler -AT- lsu.edu
    
    C.E. Chinedu, H. Terletska, Z. Meng, et. al., "Effective cluster typical medium theory for the diagonal Anderson disorder model in one- and two-dimensions." JOURNAL OF PHYSICS-CONDENSED MATTER, 2014, 26(7).
    Corresponding Author: Zi Yang Meng, zmeng -AT- cct.lsu.edu
    
    C.E. Ekuma, C.-H. Lin, J. Moreno, W. Ku, and M. Jarrell, "Wannier function analysis of the electronic structure of PdTe: weaker magnetism and superconductivity compared to FeSe", Journal of Applied Physics, 2013, 114 (15).
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    C.E. Ekuma, H. Terletska, K.M. Tam, Z.Y. Meng, J. Moreno, and M. Jarrell, "Typical Medium Dynamical Cluster Approximation for the Study of Anderson Localization in Three Dimensions", Physical Review B, February 2014, 89(8), 081107.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    C.E. Ekuma, M. Jarrell, J. Moreno, G.L. Zhao, and D. Bagayoko, "Re-examining the electronic structure of germanium: A first-principle study", Physics Letters A: General, Atomic and Solid State Physics, November 2013, 377, 2172-2176.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    D. Bagayoko, "Comprendre la théorie de la fonctionnelle de la densité et la compléter en pratique", Accepted for publication in the Proceedings of the Malian Symposium of Applied Sciences (MSAS), 2014, Bamako, Mali. (published in French)
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    D. Nilov, P. Kucheryavy, V. Walker, C. Kidd, V.L. Kolesnichenko, and G.Z. Goloverda, "Synthesis of 5-Substituted Derivatives of Isophthalic Acid as Non-Polymeric Amphiphilic Coating for Metal Oxide Nanoparticles", Tetrahedron Letters, 2014, 55 (36), 5078-5081.
    Corresponding Author: Galina Goloverda, gzgolove -AT- xula.edu
    
    G. Parekh, P. Pattekari, C. Joshi , T. Shutava, M. DeCoster, T. Levchenko, V. Torchilin, and Y. Lvov, "Layer-by-layer nanoencapsulation of camptothecin with improved activity", International Journal of Pharmaceutics, 2014, 465 (1-5), 218-227.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    G.-L. Zhao, "Sharp electronic structure and anomalous isotope effect in Zr, Nb3Sn,and YBa2Cu3O7", Phys. Status Solidi B, 2014, 251, No. 8, 1531-1538.
    Corresponding Author: Guang-lin Zhao, GUANG-LIN_ZHAO -AT- subr.edu
    
    H. Chinnasami, D. Hayes, J. Gimble, and R.V. Devireddy, "Osteogenic Potential of Fresh and Cryopreserved Adult Stem Cells in PLLA Scaffolds", ASME IMECE Technical Presentation, November 2013, San Diego, CA.
    Corresponding Author: Ram Devireddy, devireddy -AT- me.lsu.edu
    
    H. Terletska, C.E. Ekuma, C. Moore, K.-M. Tam, J. Moreno, and M. Jarrell, "Study of off-diagonal disorder using the typical medium dynamical cluster approximation", Phys. Rev. B, 2014, 90, 094208.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    I. Babuska, X. Huang, and R. Lipton, "Machine Computation of Exponentially Convergent GFEM for Multiscale Problems", Mathematical Modeling and Numerical Analysis, 2014, 48, 493--515.
    Corresponding Author: Robert Lipton, lipton -AT- math.lsu.edu
    
    K.-S. Chen, Z.Y. Meng, S.-X. Yang, T. Pruschke, J. Moreno, and M. Jarrell, "Evolution of the Superconductivity Dome in the two dimensional Hubbard Model", Physical Review B, 2013, 88, 245110.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    L. Shi, E.J. Guilbeau, G. Nestorova, and W. Dai, "A mathematical model and numerical method for thermoelectric DNA sequencing", Heat and Mass Transfer, 2014, 50, 693-709.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    L. Tan, R. Guo, S. Yang, E. Khosravi, G. Zhao, and D. Bagayoko, "Electronic structure of K0.8Fe2Se2 from density functional theory GW method simulation", INTERNATIONAL JOURNAL OF MODERN PHYSICS B, November 2013, 27, 1362017.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    M.I. Chaudhari and L.R. Pratt, "Microstructures of capped ethylene oxide oligomers in water and n-hexane", OIL SPILL REMEDIATION: COLLOID CHEMISTRY- BASED PRINCIPLES AND SOLUTIONS, pp. 247-257, editors P. Somasundaran, R. S. Farinato, P. Patra, and K. Papadopoulos (John Wiley & Sons, Hoboken New Jersey, 2014)
    Corresponding Author: Lawrence R Pratt, lpratt -AT- tulane.edu
    
    N.I. Rubtsova, A.A. Kurnosov, A.L. Burin and I.V. Rubtsov, "Temperature dependence of the ballistic energy transport in perfluoroalkanes", Journal of Physical Chemistry B, ACS Publications, 2014, 118, 8381-8387.
    Corresponding Author: Alexander L Burin, aburin - AT- tulane.edu
    
    N.V. Seetala, U. Siriwardane, and T.V. Kudale, "Cellulose acetate membranes for CO2 separation from WGS reaction products", In Energy Technology 2014: Carbon Dioxide Management and Other Technologies (eds C. Wang, J. d. Bakker, C. K. Belt, A. Jha, N. R. Neelameggham, S. Pati, L. H. Prentice, G. Tranell and K. S. Brinkman), John Wiley & Sons, Inc., Hoboken, NJ, USA, January 2014, 39-46.
    Corresponding Author: Upali Siriwardane, upali -AT- coes.latech.edu
    
    O. Starovoytov, Y. Liu, L. Tan, and S. Yang, "Effects of hydroxyl group on the phenyl based ligand/ERRr protein binding", Chemical Research in Toxicology, 2014, 27, 1371-1379.
    Corresponding Author: Shizhong Yang, shizhong_yang -AT- subr.edu
    
    P. Baireuther, P.P. Orth, I. Vekhter, and J. Schmalian, "Manipulation of a two-photon pump in superconductor - semiconductor heterostructures", Physical Review: Letters, February 2014, 112, 077003.
    Corresponding Author: Ilya Vekhter, vekhter -AT- lsu.edu
    
    R. Guo, S. Yang, E. Khosravi, G. Zhao, and D. Bagayoko, "First principles simulation on the K0.8Fe2Se2 high-temperature structural superconductor", PHYSICA C: Superconductivity, October 2013, 493, 55-57.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    R. Lipton and A. Polizzi, "Tuning gain and bandwidth of traveling wave tubes using metamaterial beam-wave interaction structures'', Journal of Applied Physics, 2014, 116, 144504.
    Corresponding Author: Robert Lipton, lipton -AT- math.lsu.edu
    
    R. Lipton, "Dynamic Brittle Fracture as a Small Horizon Limit of Peridynamics", Journal of Elasticity, January 2014, 117, 21-50.
    Corresponding Author: Robert Lipton, lipton -AT- math.lsu.edu
    
    R.A. Perez, M.E. Cordova, J.V. Lopez, J.N. Hoskins, B. Zhang, S.M. Grayson, A.J. Mueller, "Nucleation, crystallization, self-nucleation and thermal fractionation of cyclic and linear poly(ε-caprolactone)s", React. Funct. Polym., 2014, 80, 71-82.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    S. Kodiyalam, M. Benissan, S. Akwaboa, P. Mensah, A. Jana, and D. Bagayoko, "Parallel Molecular Dynamics Simulations and Immersive Visualization of Thermal Barrier Coatings Components: Thermally Growing Oxide and YTTRIA Stabilized Zirconia," Proceedings of the ASME 2013 International Mechanical Engineering Congress and Exposition IMECE2013, November 13-21, 2013, San Diego, CA.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    S. Marathe, L. Assoufid, X. Xiao, K. Ham, W.W. Johnson, and L.G. Butler, "Improved algorithm for processing grating-based phase contrast interferometry image sets", Review of Scientific Instruments, 2014, 85, 013704.
    Corresponding Author: Les Butler, lbutler -AT- lsu.edu
    
    S.-H. Ko, N. Kim, S. Jha, D.E. Nikitopoulos, and D. Moldovan, "Numerical methodologies for investigation of moderate-velocity flow using a hybrid computational fluid dynamics — molecular dynamics simulation approach", Journal of Mechanical Science and Technology, January 2014, 28 (1), 245-253.
    Corresponding Author: Dorel Moldovan, dmoldo1 -AT- lsu.edu
    
    S.-X. Yang, P. Haase, H. Terletska, et al., "Dual-fermion approach to interacting disordered fermion systems", PHYSICAL REVIEW B, 2014, 89(19).
    Corresponding Author: Shuxiang Yang, yangphysics -AT- gmail.com
    
    S.-X. Yang, P. Haase, H. Terletska, Z.Y. Meng, T. Pruschke, J. Moreno, and M. Jarrell, "Dual-fermion approach to interacting disordered fermion systems", Phys. Rev. B, 2014, 89, 195116.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    S.M. Grayson, Investigations of the Effect of Architecture on the Self-assembly and Guest Encapsulation in Cyclic and Branched Macromolecules 248th ACS National Meeting San Francisco, CA 12th August 2014.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
    
    S.M. Williams and H.S. Ashbaugh, "Nonpolar solute partial molar volume response to attractive interactions with water", Journal of Chemical Physics, 2014, 140, 016101.
    Corresponding Author: Hank Ashbaugh, hanka -AT- tulane.edu
    
    T. Borel and C.M. Sabliov, "Nano-delivery of Bioactive Components for Food Applications -- Types of delivery systems, properties and their effect on ADME profiles and toxicity of nanoparticles", Annual Review Food Science Technology, 2014, 5, 197-213.
    Corresponding Author: Cristina Sabliov, CSabliov -AT- agcenter.lsu.edu
    
    V. Abbasov, T. Mammadova, N. Andrushenko, N. Hasankhanova, E. Abdullayev, Y. Lvov, "Halloysite–Y-Zeolite Blends as Novel Mesoporous Catalysts for Co-Processing of Waste Vegetable Oils with Vacuum Gasoil", Fuel, 2014, 117A, 552-555.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    X. Lai, M. Agarwal, Y. Lvov, C. Pachpande, K. Varahramyan, and F. Witzmann, "Proteomic Profiling of Halloysite Clay Nanotube Exposure in Intestinal Cell Co-culture", Journal of Applied Toxicity, 2013, 33, 1316-1329.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    Y. I. Diakité, S.D. Traoré, Y. Malozovsky, B. Khamala, L. Franklin, and D. Bagayoko "Calculs des propriétés électroniques et connexes des structures hexagonale et cubique du nitrure de gallium", 2014, Proceedings of the Malian Symposium of Applied Sciences (MSAS).
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    Y. Lvov and E. Abdullayev, "Functional Polymer - Clay Nanotube Composites with Sustained Release of Chemical Agents", Progress in Polymer Sciences, 2013, 38, 1690-1719.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    "Y. Lvov, A. Aerov, and R. Fakhrullin, Clay nanotubes encapsulation for functional biocomposites", Adv. Colloid Interface Sciences, 2014, 207, 189-198.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    Z. Sun and W. Dai, "A new higher-order accurate numerical method for solving heat conduction in a double-layered film with the Neumann boundary condition", Numerical Methods for Partial Differential Equations, 2014, 50, 693-709.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    Z. Wang and G.L. Zhao, "Electromagnetic wave absorption of multi-walled carbon nanotubes (outer diameter 8-15 nm)-epoxy composites in R band", J. Mater. Chem. C, 2, 9406 (2014).
    Corresponding Author: Guang-lin Zhao, GUANG-LIN_ZHAO -AT- subr.edu
    
    Z. Xu, Y. Li, B. Zhang, T. Purkait, A. Alb, B.S. Mitchell, S.M. Grayson, M. Fink, "Water-soluble PEGylated silicon nanoparticles and their assembly into swellable nanoparticle arrays", Journal of Nanoparticle Research, 2015, 11, 56.
    Corresponding Author: Scott Grayson, sgrayson -AT- tulane.edu
Publications 2014-2015
- Primarily Supported
  - J.H. Mendez, C.E. Ekuma, Y. Wu, B. Fulfer, J.C. Prestigiacomo, W.A. Shelton, M. Jarrell, J. Moreno, D.P. Young, P.W. Adams, A. Karki, R. Jin, J.Y. Chan, and J.F. DiTusa, "Competing magnetic states, disorder, and magnetic character of Fe3Ga4", Phys. Rev. B, 2015, 91, 144409.
    Corresponding Author: John DiTusa, ditusa -AT- www.phys.lsu.edu
    
    K.E. Riley, C. Ford Jr., and K. Demouchet, "Critical Comparison of Hydrogen Bonds, Halogen Bonds, C-H...π interactions, and C-X...π interactions using High-Level Ab Initio Methods", Chemical Physics Letters, 2015, 621, 165-170.
    Corresponding Author: Kevin Riley, kriley3 -AT- xula.edu
    
    W.P. Feinstein, J. Moreno, M. Jarrell, and M. Brylinski, "Accelerating the pace of protein functional annotation with Intel Xeon Phi coprocessors", IEEE Transactions on NanoBioscience, 2015, Issue 99.
    Corresponding Author: Michal Brylisnki, mbrylinski -AT- lsu.edu
    
    A. Hassan, A. Navulla, L. Meda, B. Ramachandran, and C.D. Wick, "Molecular Mechanisms for the Lithiation of Ruthenium Oxide (RuO2) Nanoplates as Lithium-Ion Battery Anode Materials: An Experimentally Motivated Computational Study", J. Phys. Chem. C, 2015.
    Corresponding Author: Collin Wick, cwick -AT- latech.edu
    
    D. Elumalai, Y. Lvov, and P. Derosa, "Implementation of a Simulation Model of the Controlled Release of Molecular Species from Halloysite Nanotubes", Journal of Encapsulation and Adsorption Sciences, March, 2015, 5, 1, 72-94.
    Corresponding Author: Pedro Derosa, pderosa -AT- latech.edu
    
    F.A. Soto, S. Gyawali, and D.S. Mainardi, “Multi-Scale Model for the Rational Design of Fischer Tropsch Catalysts”, 2014 AIChE Annual Meeting, November 16, 2014, Atlanta, GA.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    F.I. Moxley, T. Byrnes, B. Ma, Y. Yan, and W. Dai, "A G-FDTD scheme for solving multi-dimensional open dissipative Gross-Pitaevskii equations", Journal of Computational Physics, 2015, 282, 303-316.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    K.-K. Fung, P. Kharidehal, and D.S. Mainardi, “Challenges Associated to the Multi-scale Modeling of Fuel Electro-oxidation for Fuel Cell Applications”, Challenges and Advances in Computational Chemistry and Physics, 2014, 16: Design and Applications of Nanomaterials for Devices and Sensors, Jerzy Leszczynski Series Ed., 137-169, Springer Science Publishers, New York.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    R.K. Mohanty, W. Dai, and F. Han, "Compact operator method of accuracy two in time and four in space for the numerical solution of coupled viscous Burgers™ equations", Applied Mathematics and Computation, 2015, 256, 381-391.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    S. Esumike, N. Seetala, and U. Siriwardane, “BET, thermal and PXRD characterization of Ni, Co. Fe, Fe/Co, Ni/Fe and the study of promoter effect of Ru on alumina supported catalysts for the conversion of syngas and hydrocarbons: FT process”, Louisiana Academy of Sciences Meeting, Nicholls State University in Thibodaux, March 14, 2015, Thibodaux, LA.
    Corresponding Author: Upali Siriwardane, upali -AT- coes.latech.edu
    
    S. Gyawali, P. Kharidehal, and D.S. Mainardi, “An insight to the Fischer Tropsch”, 2014 AIChE Annual Meeting, November 16, 2014, Atlanta, GA.
    Corresponding Author: Daniela Mainardi, mainardi -AT- latech.edu
    
    S. Sen, J. Moreno, M. Jarrell, and N.S. Vidhyadhiraja, “Spectral changes in layered f-electron systems induced by Kondo hole substitution in the boundary-layer”, Phys. Ref. B, 2015, 91, 155146.
    Corresponding Author: Mark Jarrell, jarrellphysics -AT- gmail.com
    
    W. Julien, J. Burnette, J. Dean, N. Seetala, S. Esumike, and U. Siriwardane, “Magnetization studies of syn-gas conversion bimetallic nanocatalysts”, Louisiana Academy of Sciences Meeting, March 14, 2015, Nicholls State University in Thibodaux, Louisiana.
    Corresponding Author: Upali Siriwardane, upali -AT- coes.latech.edu
- Partially Supported
  - K. Bhaskaran-Nair, K. Kowalski, J. Moreno, M. Jarrell, and W. Shelton, "Equation of motion coupled cluster method for the accurate determination of ionization potentials and electron affinities for delocalized systems", J Chem Phys., 2014, 141, 074304. M.N. Ucisik, D.K. Chakravorty, and K.M. Merz Jr., "Structure and Dynamics of the N-terminal Domain of the Cu(I) binding protein CusB", Biochemistry, 2013, 52, 6911-6923.
    Corresponding Author: Dhruva Chakravorty, dchakrav -AT- uno.edu
    
    R. Fernando, M.C. Balhoff, and K. Lopata, "X-Ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory", J. Chem. Theory Comput., 2015, 11, 646-654.
    Corresponding Author: Ken Lopata, klopata -AT- lsu.edu
    
    R. Kumar, C. Knight, C.D. Wick, and B. Chen, "Bringing Reactivity to the Aggregation-Volume-Bias Monte Carlo Based Simulation Framework: Water Nucleation Induced by a Reactive Proton", J. Phys. Chem B., 2014.
    Corresponding Author: Bin Chen, binchen -AT- lsu.edu
    
    Z. Peng, Y. Chen, P.G. Bruce, and Y. Xu, "Direct Detection of the Superoxide Anion as a Stable Intermediate in the Electro-Reduction of Oxygen in a Non-Aqueous Elecrolyte Containing Phenol as a Proton Source", Angewandte Chamie International Edition, 2015, DOI: 10.1002/anie.201502039.
    Corresponding Author: Ye Xu, yexu -AT- lsu.edu
    
    A.A. Kurnosov, I.V. Rubtsov, and A.L. Burin, "Communication: Fast transport and relaxation of vibrational energy in polymer chains", J. Chem. Phys., 2015, 142, 011101.
    Corresponding Author: Alexander L Burin, aburin - AT- tulane.edu
    
    A.L. Burin, "Many-body delocalization in a strongly disordered system with long-range interactions: Finite-size scaling", Phys. Rev. B, 2015, 91, 094202.
    Corresponding Author: Alexander L Burin, aburin - AT- tulane.edu
    
    D. Bagayoko, "Understanding Density Functional Theory (DFT) and Complete it in Practice", AIP Advances, September 2014, 4, 12 (127104).
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    F. Gao, G.L. Zhao, Z. Wang, D. Bagayoko, and D.J. Liu, "Catalytic reaction on FeN 4 /C site of nitrogen functionalized carbon nanotubes as cathode catalyst for hydrogen fuel cellsâ€, Catalysis Communications, March 2015, 62, 79-82.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    I.H. Nwigboji, J.I. Ejembi, Y. Malozovsky, B. Khamala, L. Franklin, G.L. Zhao, C.E. Ekuma, and D. Bagayoko, "Ab-initio computation of electronic and transport properties of wurtzite aluminum nitride (w-AIN)", Journal of Materials Chemistry and Physics, 2015, 157, 80-86.
    Corresponding Author: Diola Bagayoko, bagayoko -AT- aol.com
    
    I.H. Nwigboji, J.I. Ejembi, Z. Wang, D. Bagayoko, and G.L. Zhao, "Microwave absorption properties of multi-walled carbon nanotube (outer diameter 20-30 nm)-epoxy composites from 1 to 26.5 GHz", Diamond and related materials, February 2015, 52, 66-71.
    Corresponding Author: Guang-lin Zhao, GUANG-LIN_ZHAO -AT- subr.edu
    
    J.F. DiTusa, S.B. Zhang, K. Yamaura, Y. Xiong, J.C. Prestigiacomo, B.W. Fulfer, P.W. Adams, M.I. Brickson, D.A. Browne, C. Capan, Z. Fisk, and J.Y. Chan, "Magnetic, thermodynamic, and electrical transport properties of the noncentrosymmetric B20 germanides MnGe and CoGe", Phys. Rev. B, 2014, 90, 144404.
    Corresponding Author: John DiTusa, ditusa -AT- www.phys.lsu.edu
    
    K. Hettiarachchilage, V.G. Rousseau, K.-M. Tam, M. Jarrell, and J. Moreno, "Ferromagnetic phase in the polarized two-species bosonic Hubbard Model", Phys. Rev. B, 2014, 90, 205104.
    Corresponding Author: Juana Moreno, moreno -AT- lsu.edu
    
    M.C. Patterson, C.A. Thibodeaux, O. Kizilkaya, R.L. Kurtz, E.D. Poliakoff, and P.T. Sprunger, “Electronic Signatures of a Model Pollutant-Particle System: Chemisorbed Phenol on TiO2(110)”, Langmuir, 2015, 31(13), 3869-3875.
    Corresponding Author: Phil Sprunger, phils -AT- lsu.edu
    
    N. Gillgren, D. Wickramaratne, Y. Shi, T. Espiritu, J. Yang, J.Hu, J. Wei, X. Liu, Z.Mao, K. Watanabe, T. Taniguchi, M. Bockrath, Y. Barlas, R.K. Lake, and C.-N. Lau, "Gate tunable quantum oscillations in air-stable and high mobility few-layer phosphorene heterostructures", 2D Materials, 2015, 2, 01001.
    Corresponding Author: Zhiqiang Mao, zmao -AT- tulane.edu
    
    Q. Du and R. Lipton, “Peridynamics, fracture, and nonlocal continuum models”, SIAM News, April 2014, 47, 3.
    Corresponding Author: Robert Lipton, lipton -AT- math.lsu.edu
    
    S. Alqahtani, L. Simon, C.E. Astete, A. Alayoubi, P.W. Sylvester, S. Nazzal, Y. Shen, Z. Xu, A. Kaddoumi, and C.M. Sabliov, "Cellular uptake, antioxidant and antiproliferative activity of entrapped a-tocopherol and g-tocotrienol in poly (lactic-co-glycolid) acid (PLGA) and chitosan covered PLGA nanoparticles (PLGA-Chi)", Journal of Colloid and Interface Science, 2015, 445, 243-251.
    Corresponding Author: Cristina Sabliov, CSabliov -AT- agcenter.lsu.edu
    
    Y. Yun, F.I. Moxley, and W. Dai, "A new compact finite difference scheme for solving Ginzburg-Landau equation", Applied Mathematics and Computation, 2015, 260, 269-287.
    Corresponding Author: Weizhong Dai, dai -AT- coes.latech.edu
    
    Y. Zhao, G. Cavallaro, and Y. Lvov, "Orientation of charged clay nanotubes in evaporating droplet meniscus", Journal of Colloid and Interface Science, 2015, 440, 68-77.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
    
    Y. Zhao, S. Thapa, L. Weiss, Y. Lvov, "Phase change insulation for energy efficiency based on wax-halloysite composites", Advanced Engin. Mater., 2014, 16, 1112-1122.
    Corresponding Author: Yuri Lvov, ylvov -AT- latech.edu
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