LASiGMA Publications

Publications 20102011

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 TemplateAssisted 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 ElSheikh, 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, "Abinitio and doubly selfconsistent description and prediction of properties of materials with density functional theory (DFT)", Proceedings, LASiGMA AllHand 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 SelfConsistent GW theory of IIIV 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 AllHands 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 LASiGMA 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, 1821.
Corresponding Author: Adrienn Ruzsinszky, aruzsin AT tulane.edu
L. Zhao, S. Yang, G.L. Zhao, S. Guo and D. Bagayoko, "Abinitio Density Functional Theory Simulation on Oxygen Molecule Adsorption on Nitrogen Edgesaturated (10,0) Carbon Nanotubes", Proceedings, LASiGMA Allhand 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 airwater interface," Chem. Phys. Lett., 2010, 500, 4145.
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

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.

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, "Spatiotemporal 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 GroundState Density Functional Theory: A Bouquet of Puzzles Invited Viewpoint article for Computational and Theoretical Chemistry", 2011, 963, 26.
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, 1141106.
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, "Highresolution neutron microtomography with noiseless neutron counting detector", Nucl. Instrum. Methods A, 2011, 652, 400403.
Corresponding Author: Les Butler, lbutler AT lsu.edu
A. Yourdkhani, E. Garza, L. Zaldivar, L. Spinu and G. Caruntu, "Magnetic FieldAssisted Piezoelectric Force Microscopy Investigation of PbTiO3TbDyFe Bilayered Nanocomposites", IEEE Trans. Magn., vol. 47, 2011, p.39393942.
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 30thDecember 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, 622632.
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/s1082201195288
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, 40404048.
Corresponding Author: Yuri Lvov, ylvov AT latech.edu
E. C. Ekuma and D. Bagayoko, "Abinitio 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 (wCdS)", Can. J. Phys. Vol 89, No. 3, 2011, pp. 319324.
Corresponding Author: Diola Bagayoko, bagayoko AT aol.com
E. C. Ekuma, L. Franklin, J. T. Wang, G. L. Zhao, and D. Bagayoko, "Abinitio local density approximation description of the electronic properties of zinc blende cadmium sulfide (zbCdS)" Physica B, Vol. 406, Issue 8, 2011, pg. 14771480. 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. TromeurDervout, "Parallel solution methods for Poissonlike equations in twophase flows", PARALLEL CFD 2011, 23d International Conference on Parallel Computational Fluid Dynamics, May 1620, 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, 36883703.
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, 1155211650.
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, 21:150160.
Corresponding Author: David Mobley, dlmobley AT mobleylab.org
J. Lao and D. Moldovan, "Spontaneous selfrolling of aluminum (001)/(111) textured bilayer nanofilms into nanotubes and nanocoiles", Scripta Materialia, 63, 2010, 11201123.
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, 1214104 (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 MetaGeneralized Gradient Approximation within the ProjectorAugmentedWave Method", Physical Review B 84, 2011 03511712.
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 verticallystacked, polymer, microfluidic point mutation analyzer: Rapid, high accuracy detection of lowabundance Kras 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 LiIon Battery During Discharge: Application of Monochromatic Imaging and Polychromatic Dynamic Tomography", Nucl. Instrum. Methods A., 2011, 651, 320328.
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 dropletwater interface", J. Am. Chem. Soc. 133, 2011, 1020410210.
Corresponding Author: Steve Rick, srick AT uno.edu
S. Ko, N. Kim, S. Jha, D. Moldovan, and D. E. Nikitopoulos, "Numerical Experiments of Solving ModerateVelocity Flow Field using a Hybrid CFDMD Approach", Paper AJK201101021, Proceedings of ASMEJSMEKSME Joint Fluids Engineering Conference, July 2429, 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 2736, Rjeka, Croatia.
Corresponding Author: Guanglin Zhao, GUANGLIN_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 CFDMD approach", V European Conference on Computational Fluid Dynamics, ECCOMAS CFD 2010, J.C.F. Pereira and A. Sequeira (Eds) Lisbon, Portugal, June 1417, 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, "Spinwave excitation in the antiferromagnetic bilayer ruthenate Ca3Ru2O7", Phys. Rev. B 84, 2011, 014422.
Corresponding Author: Zhiqiang Mao, zmao AT tulane.edu

A. J. Lee and S. W. Rick, "The effects of charge transfer on the properties of liquid water", J. Chem. Phys., 2011, 134, 184507.


Publications 20112012

Primarily Supported

A. Ruzsinszky, J. Sun, B. Xiao, and G. I. Csonka, "A metaGGA made free of the orderof limits anomaly", Journal of Chemical Theory and Computation, 2012, 8, 6, 20782087.
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, 34, 318328.
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 LASiGMA 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 airwater 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, 46, 161166 [Cover article].
Corresponding Author: Collin Wick, cwick AT latech.edu
C.D. Wick, "Hydronium behavior at the airwater interface with a polarizable multistate empirical valence bond model", Journal of Physical Chemistry C, 2012, 116, 6, 40264038.
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 LASiGMA 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, 19131916.
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, 71128.
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 LASiGMA 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 MgBased 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 StrainMediated Magnetoelectric Coupling in Multiferroic Nanocomposites by Magnetic FieldAssisted Piezoresponse Force Microscopy", Nanoscale, 2012, 4, 32183227.
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, 1021810228. [published online 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 oxidizingagentannealed and HNO3treated Fe1+y(Te1xSex)", 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, 12991308.
Corresponding Author: Dorel Moldovan, dmoldo1 AT lsu.edu
J. Sun, B. Xiao, and A. Ruzsinszky, "Communication: Effect of the orbitaloverlap 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, 1821.
Corresponding Author: Adrienn Ruzsinszky, aruzsin AT tulane.edu
J.P. Perdew, J. Tao, P. Hao, A. Ruzsinszky, G.I. Csonka, and J.M. Pitarke, "SphericalShell Model for the van der Waals Coefficients between Fullerenes and/or NearlySpherical NanoClusters", 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 58, 2012.
Corresponding Author: David Koppelman, koppel AT ece.lsu.edu
L. Malkinski, R. Eskandari, A. Fogel, and S. Min, "Unusual magnetization characteristics of FeNi 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 1620, 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 LASiGMA 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 1hexyl 3methylimidazolium and tetrafluoroborate ions in npentanol", 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 Completiontime 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 selfrolled magnetic microtubes by anodizing Ti layer", Magnetics Letters IEEE, 2012, 3, [aricle 4000304], 14.
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 LASiGMA 2012 Symposium, July 23, 2012, Baton Rouge, LA.
Corresponding Author: Pedro Derosa, pderosa AT latech.edu

A. Ruzsinszky, J. Sun, B. Xiao, and G. I. Csonka, "A metaGGA made free of the orderof limits anomaly", Journal of Chemical Theory and Computation, 2012, 8, 6, 20782087.

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, 59715978.
Corresponding Author: Barry Dellinger, barryd AT lsu.edu
A. Yourdkhani, E. Garza, L. Zaldivar, L. Spinu and G. Caruntu, "Magnetic FieldAssisted Piezoelectric Force Microscopy Investigation of PbTiO3TbDyFe Bilayered Nanocomposites", IEEE Transcations on Magnetics, 2011, 47, 10, 39393942.
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, 29102918.
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, "StructureProperty Coupling in Sr3(Ru1xMnx)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 ironbased 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 online June 9, 2012 2012. DOI: 10.1007/s1084701201606.]
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, 471510.
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, 23, 11371142.
Corresponding Author: Diola Bagayoko, bagayoko AT aol.com
C.D. Savoie, and D.L. Mobley, "Understanding the structural and functional effects of mutations in HIV1 protease mutants using 100 ns molecular dynamics simulations", Journal of Computational Science Education, 2011, 2, 1, 2834.
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 45, 2012, Baton Rouge, Louisiana.
Corresponding Author: Amitava Jana, AMITAVA_JANA AT subr.edu
D.L. Mobley, "Let's get honest about sampling", Journal of ComputerAided Molecular Design, 2012, 26, 1, 9395.
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 ComputerAided Molecular Design, 2012, 26, 5, 551562.
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 9799533075470, ch.3], 6188.
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, 70507061. [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 electronphonon coupling matrix elements in a correlated system", Physical Review Letters, 2010, 105, 25, 256402256405.
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 transitionmetal ferrite nanoparticles through their intrinsic magnetocrystalline anisotropy", Journal of Applied Physics, September 2011, 110, 6, 064304064306. [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 twodimensional 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 farfromequilibrium phase transitions in multilayer epitaxial growth and erosion on crystal surfaces: Continuum theory insights", East Asian Journal of Applied Mathematics, 2011, 1, 297371.
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 metalinsulator transition in epitaxial thin films of Ca2RuO4", Applied Physics Letters, 2012, 100, 5, 052401052403.
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, 86058614.
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 KaneMeleHubbard 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 1Methylnaphthalene". 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 NanometreScale Crystals" Nature Materials, 2012, 11, 700709.
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, "SelfInteraction Correction: the Road Less Traveled", Psik Newsletter 109, February 2012, 77100.
Corresponding Author: John P Perdew, perdew AT tulane.edu
N. Kim, S.H. Ko, S. Jha, B. Novak, D. Moldovan, and D. Nikitopoulos, "Multispecies 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 ZeroPoint 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 Multiscale Modeling Study of MDHCatalyzed 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 MDHcatalyzed BioFuel Cell: A Multiscale Modeling Study", AIChE Spring Meeting, April 14, 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 ModelDriven Data Layout Optimization and Library Call Selection for Tensor Contraction Expressions", Journal of Parallel and Distributed Computing, 2012, 72, 3, 338352.
Corresponding Author: J. (Ram) Ramanujam, jxr AT ece.lsu.edu
R. Haunschild, M.M. Odashima, G.E. Scuseria, J.P. Perdew, and K. Capelle, "HyperGeneralizedGradient Functionals Constructed from the LiebOxford Bound", Journal of Chemical Physics, 2012, 136, 18, 184102184107.
Corresponding Author: John P Perdew, perdew AT tulane.edu
R. Lipton, M. Stuebner, and Y. Lua, "Multiscale Quasistatic Damage Evolution for Polycrystalline Materials", International Journal of Engineering Science, 2012, 58, 8594.
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 1620, 2012, Chicago, IL.
Corresponding Author: Shantenu Jha, sjha AT cct.lsu.edu
Rajib Mukherjee, and T.C. Bishop, "Nucleosomal DNA: Kinked, Not Kinked, or SelfHealing Material?", Frontiers in Nucleic Acids, 2011 [Chapter 5, pp 69–92. Chapter DOI: 10.1021/bk20111082.ch005 ACS Symposium Series, Vol. 1082 ISBN13: 9780841226234 eISBN: 9780841226289] [http://pubs.acs.org/doi/abs/10.1021/bk20111082.ch005]
Corresponding Author: Tom Bishop, bishop AT latech.edu
S. Laosooksathit, N. Naksinehaboon, and C. Leangsuksun, "Twolevel 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 ElSheikh, 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 45, 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: Guanglin Zhao, GUANGLIN_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, H1135H1142. [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 BernalStacked 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. RodriguezRivera, 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, "Friedellike Oscillations from Interstitial Iron in Superconducting", 2012, 108, 10, 107002107005.
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, 1213412137.
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, 645653.
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, 18531859.
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 quasi1D antiferromagnetic TaFe1+yTe3 with twoleg 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 (Sr1xCax)(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

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, 59715978.


Publications 20122013

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_{1x}Se_{x}) single crystals from ultralow 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), 31993203.
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), 32713279.
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 Selfassembly of Both Cyclic and Linear Poly(ethylene glycol)bPolycaprolactone" ACS MacroLetters, 2013, 2, 845848.
Corresponding Author: Scott Grayson, sgrayson AT tulane.edu
C. D. Wick, A.J. Lee, and S.W. Rick, "How intermolecular charge transfer influences the airwater 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 LASIGMA 2013 Symposium, Baton Rouge, LA, July 29, 2013, p. 2124.
Corresponding Author: Diola Bagayoko, bagayoko AT aol.com
F. Gao, G. L. Zhao, S. Z. Yang, and J. J. Spivey, "NitrogenDoped Fullerene as a Potential Catalyst for Hydrogen Fuel Cells", Journal of the American Chemical Society, 2013, 135, 33153318.
Corresponding Author: Guanglin Zhao, GUANGLIN_ZHAO AT subr.edu
F. Han and W. Dai*, "New higherorder compact finite difference schemes for 1D heat conduction equations", Applied Mathematical Modelling, 2013, vol. 37, pp. 79407953.
Corresponding Author: Weizhong Dai, dai AT coes.latech.edu
F. Han, and W. Dai, "Numerical simulation of hydrogen desorption in metalhydride reactor", Proceedings of the ASME 2012 International Mechanical Engineering Confress & Exposition (IMECE 2012), 2012, 6, 803812.
Corresponding Author: Weizhong Dai, dai AT coes.latech.edu
F. Soto, and D. S. Mainardi, "DFT study on hydrogen desorption from NaMgH_{3} (001) surface", 2012 AIChE Spring Meeting and 8th Global Congress on Process Safety, Conference paper, 2012, [no volume or page number]. ISBN: 9780816910717.
Corresponding Author: Daniela Mainardi, mainardi AT latech.edu
F. Soto, and D. S. Mainardi, "Role of dopants in dehydrogenation of NaMgH_{3} coreshell nanostructures", 2012 AIChE Annual Meeting, Conference paper, 2012, [no volume or page number]. ISBN: 9780816910731.
Corresponding Author: Daniela Mainardi, mainardi AT latech.edu
F.A. Soto, S. Gwayali, P. Kharidehal, T. Oyeleke, A. Overby, and D.S. Mainardi, "Exploring CoBased Catalysts for Sustainable Energy: FischerTropsch 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 LASiGMA 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 LASiGMA 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, 1021810228.
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 Fe_{12}O_{12} clusters", Chemical Physics Letters, 2013, 556, 211216.
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) LiClO_{4} electrolytes", J. Phys. Chem. B, 2012, 116 (51), 1492214932.
Corresponding Author: Collin Wick, cwick AT latech.edu
J. P. Perdew, J. Tao, P. Hao, A. Ruzsinszky, G. I. Csonka, and J. M. Pitarke, "Sphericalshell model for the van der Waals coefficients between fullerenes and/or nearlyspherical nanoclusters", Journal of Physics: Condensed Matter, to appear, 2012, 24(42), 424207. doi:10.1088/09538984/24/42/424207
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 18.
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, 1821.
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), 42204226.
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 metaGGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions", Journal of Chemical Theory and Computation, 2012, 9(1), 355363.
Corresponding Author: Adrienn Ruzsinszky, aruzsinszky AT temple.edu
P. Zhu, K. D. Papadopoulos and L. R. Pratt, "Pairing of 1hexyl3methylimidazolium and tetrafluoroborate ions in npentanol," 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 1620, 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 YStabilized ZrO_{2}Based Sensors", Molecules 2013, 18, 8, 99019918; 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 Ystabilized ZrO_{2} 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 LASiGMA 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, H1135H1142. [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: 9780816910755, San Antonio, TX; April 28May 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 LASiGMA 2013 Symposium, July 30, 2013, Baton Rouge, LA.
Corresponding Author: Daniela Mainardi, mainardi AT latech.edu
Tao, J., Perdew, J.P, Ruzsinszky, A., "LongRange 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. 5868.
Corresponding Author: Pedro Derosa, pderosa AT latech.edu
W. Dai, F. Han, and D. Hui, "A numerical method for simulating hydrogen absorption in metalH_{2} reactors for hydrogen storage", World Journal of Engineering, 2013, 10, 2938.
Corresponding Author: Weizhong Dai, dai AT coes.latech.edu
W. Dai, F. Han, and Z. Sun, "Accurate numerical method for solving dualphaselagging equation with temperature jump boundary condition in nano heat conduction", International Journal of Heat and Mass Transfer, 2013, volume 64, pp. 966975.
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

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_{1x}Se_{x}) single crystals from ultralow temperature penetration depth measurements", Physical Review B, 2013, 88, 104502.

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, 23320315.
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), 14481451. DOI: 10.1126/science.1228211
Corresponding Author: Bin Chen, bchen AT lbl.gov
B. Myers and S. M. Grayson, "StarDendriticLinear 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, SiO_{2} and Zr", Physical Review B, 2013, 88, 184103 (117).
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)bPolycaprolactone", 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)bPolycaprolactone Copolymer", RingOpening 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, "Firstprinciples 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, "Reexamining the electronic structure of germanium: A firstprinciple 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, 23, 11371142.
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 ApproximationTypical Medium Theory Approach to Disordered system", Proceedings of Louisiana EPSCoR RII LASiGMA, 2012, 2124.
Corresponding Author: Mark Jarrell, jarrellphysics AT gmail.com
D. Bagayoko, L. Franklin, and C. E. Ekuma, "Selfconsistent Calculations of Electronic Properties of Systems with Energy or Band Gap", American Physical Society, APS March Meeting 2012, February 27March 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 LASIGMA 2013 Symposium, Baton Rouge, LA, July 29, 2013, p. 2124.
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, 71128.
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 higherorder compact finite difference schemes for 1D heat conduction equations", Applied Mathematical Modelling, 2013, vol. 37, pp. 79407953.
Corresponding Author: Weizhong Dai, dai AT coes.latech.edu
F. I. Moxley III, T. Byrnes, F. Fujiwara, and W. Dai, "Generalized finitedifference timedomain quantum method for the Nbody interacting Hamiltonian", Computer Physics Communications, 2012, 183, 24342440.
Corresponding Author: Weizhong Dai, dai AT coes.latech.edu
F. Zhu and W. Dai, "Numerical simulation of nanopulse penetration of biological matters using the ADIFDTD method", Proceedings of the ASME 2012 International Mechanical Engineering Congress & Exposition, 2012,7310(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 allelectron density functional theory study on the structure and properties of the neutral and singly charged M_{12} and M_{13} 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, 920928.
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 Sr_{2}RuO_{4} 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(Te1xSe 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 SelfRolling of Aluminum (001)/(111) Bilayers", JOM, 2013, 65, 168174.
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, 2190121904.
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 Ba_{2}Mn_{2}Sb_{2}O 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, 345348.
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 MetaGeneralized Gradient Approximations Based on the Understanding of the Kinetic EnergyDensity 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 TwoDimensional GrapheneSemiconductor Quantum Dot," World Journal of Condensed Matter Physics, 2013, 3, 144151.
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 Pt_{2}Ru_{2}Sn", AIChE Spring Meeting and 8th Global Congress on Process Safety, 2012. ISBN: 9780816910717.
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, 013311101331116.
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 twodimensional 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, 729736.
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 Raytracing based on Refraction and Reflection," 2013 Physics Procedia, 2013, Volume 43, 2013, 149160. ISSN 18753892, 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 Lithiumion Polymer Batteries", Physics Procedia, 2013, Volume 43, 31336. ISSN 18753892, 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 FeNi 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, 86058614.
Corresponding Author: Ramu Ramachandran, ramu AT latech.edu
L. Tan and S. Yang, "First principles calculation of Nb_{2}AlC/Nb interfaces", JOM, 2013, 65, 326331.
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 378392.
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 277282.
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 NanometreScale 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 highthroughput highperformance 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, 4555.
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) 199204.
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, 710716.
Corresponding Author: Vladimir Kolesnichenko, vkolesni AT xula.edu
R. Haunschild, J.P. Perdew, and G.E. Scuseria, "Insensitivity of the Error of the MinimallyEmpirical 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, 1609016103
Corresponding Author: Francisco Hung, frhung AT lsu.edu
S. J. Keasler, H. Kim, B. Chen, "Sign Preference in Ioninduced 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, 315323.
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 Gratingbased Xray Talbot Interferometry at the Advanced Photon Source", International Workshop on XRay and Neutron Phase Imaging with Gratings. AIP Conference Proceedings, 2012, Volume 1466, pp. 249254.
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 selfrolled magnetic microtubes by anodizing Ti layer", Magnetics Letters IEEE, 2012, 3, [article 4000304], 14.
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), quasichemical theory of ion hydration, and the no split occupancies rule,", Ann. Rep. Prog. Chem. Soc. C, 2013, 2013, 109, 266278.
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 1321, 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 1609016103.
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, "Vaporliquid 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 dualphaselagging equation with temperature jump boundary condition in nano heat conduction", International Journal of Heat and Mass Transfer, 2013, volume 64, pp. 966975.
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 TransitionMetal Compounds: The Interplay between Structure and Functionality", In Frontiers of 4d and 5d Transition Metal Oxides, 2013, pp 215267.
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, 2013,134.
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,"Abinitio 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, 99103.
Corresponding Author: Guanglin Zhao, GUANGLIN_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 StrongCoupling 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/NanoStructured BismuthAntimonyTelluride Bulk from Low Cost Mechanical Alloying", Materials Sciences and Applications, 2012, 3, 833.
Corresponding Author: Guanglin Zhao, GUANGLIN_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, 1723.
Corresponding Author: Guanglin Zhao, GUANGLIN_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: Guanglin Zhao, GUANGLIN_ZHAO AT subr.edu

A. Joshi, E. Abdullayev, A. Vasiliev, Y. Lvov, "Interfacial modification of clay nanotubes for sustained release of corrosion inhibitors", Langmuir, 2012, 29, 7439.


Publications 20132014

Primarily Supported

E.F. Gomez, T. T. Tran, N.Q. Tran and D.K. Chakravorty, "Computational Studies of OxiReductases for Improved Biofuel Cell Design", Proceedings of Louisiana EPSoR RII LASiGMA 2014 Symposium, 2014, Baton Rouge, LA, 3336.
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), B34B38.
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(ecaprolactone): synthesis, characterization and selfassembly 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, 471471.
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, 1245912467.
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 TwoDimensions", 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), 16.
Corresponding Author: Mark Jarrell, jarrellphysics AT gmail.com
D. Chanda, M. Hoppens, D. Hayes, and R.V. Devireddy, "LiposomeNanoparticle 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 Openedge Site of Nitrogendoped Carbon Nanotubes as Cathode Catalyst for Hydrogen Fuel Cells", ACS CATALYST, 2014, 4, 12671273.
Corresponding Author: Shizhong Yang, shizhong_yang AT subr.edu
F. Han, "Numerical simulation of hydrogen absorption/desorption processes in cylindrical metalhydrogen 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, 6268.
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 = 1219", European Journal of Physics D, 2014, 68(4), 19.
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 βK2Bi8Se13", 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, "Abinitio 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, 64916497.
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, 472472.
Corresponding Author: Ramu Ramachandran, ramu AT latech.edu
M.I. Chaudhari, S. Holleran, H.S. Ashbaugh, and L.R. Pratt, "Molecularscale hydrophobic interactions between hardsphere reference solutes are attractive and endothermic", Proceedings of the National Academy of Science USA, 2013, 110(51), 2055720562.
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 SciTech 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, 18.
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", LASigma 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, "Reliabilityaware performance model for optimal GPUenabled cluster environment", The Journal of Supercomputing, June 2014, 68 (3), 16301651.
Corresponding Author: Box Leangsuksun, box AT coes.latech.edu
S.X. Yang, H. Terletska, Z.Y. Meng, J. Moreno, and M. Jarrell, "Meanfield 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), 823831.
Corresponding Author: Jayne Garno, jgarno AT lsu.edu
T.D. Loeffler and B. Chen, "Surface induced nucleation of a LennardJones system on an implicit surface at subfreezing 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 LASiGMA 2014 Symposium, July 2014, Tulane University, New Orleans, LA. W. Zhang, X. You, and L.R. Pratt, "Multiscale theory in the molecular simulation of electrolyte solutions", The Journal of Physical Chemistry B, 2014, 118 (28), 77307738.
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. 434442, 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, "Abinitio DFT prediction of Electronic Properties and Effective Masses of Li2S", Proceedings of Louisiana EPSCoR RII LASiGMA 2014 Symposium, August 18, 2014, Baton Rouge, LA, p. 58.
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, 622629.
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 threedimensional EdwardsAnderson Model with Compact Asynchronous Multispin Coding on GPU," Computer Physics Communications, 2014, 185, 10, 24672478.
Corresponding Author: Mark Jarrell, jarrellphysics AT gmail.com

E.F. Gomez, T. T. Tran, N.Q. Tran and D.K. Chakravorty, "Computational Studies of OxiReductases for Improved Biofuel Cell Design", Proceedings of Louisiana EPSoR RII LASiGMA 2014 Symposium, 2014, Baton Rouge, LA, 3336.

Partially Supported

C. Whicker, S. Joseph, E. Gomez, S. Tumuslime and D.K. Chakravorty, "Computational Studies of the Selfassembly of Surfactant Molecules", Proceedings of Louisiana EPSoR RII LASiGMA 2014 Symposium, 2014, Baton Rouge, LA, 3740.
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, 181218.
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, 1060710617.
Corresponding Author: Dhruva Chakravorty, dchakrav AT uno.edu
K. BhaskaranNair, 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 DyeSensitized TiO2 clusters", J. Phys. Chem. Lett., 2014, 5(14), 23952401.
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, 15401553.
Corresponding Author: Francisco Hung, frhung AT lsu.edu
S.A. Kulkarni, V.D. Lyles, W.K. Serem, R. Kumar, and J.C. Garno, "Solventresponsive properties of octadecyltrichlorosiloxane nanostructures investigated using atomic force microscopy in liquid", Langmuir, 2014, 30(19), 54665473.
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, 1338213386.
Corresponding Author: Lamar Meda, lmeda AT xula.edu
A. Sepehri, T.D. Loeffler, and B. Chen, "Improving the efficiency of configurationalbias Monte Carlo: A densityguided 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 twolevel 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, 33503353.
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 timeofflight mass spectrometry", Anal. Chim. Acta., 2014, 816, 2840.
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 HomoArm and MiktoArm Poly(ethylene Glycol) Stars Using Epoxide and AzideAlkyne Coupling Chemistry", Macromolecular Rapid Communications, 2014, 35, 146151.
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, "Realtime observation of hydrogen absorption by LaNi5 with quasidynamic neutron tomography", Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2014, 324, 95101.
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 twodimensions." JOURNAL OF PHYSICSCONDENSED 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, "Reexamining the electronic structure of germanium: A firstprinciple study", Physics Letters A: General, Atomic and Solid State Physics, November 2013, 377, 21722176.
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 5Substituted Derivatives of Isophthalic Acid as NonPolymeric Amphiphilic Coating for Metal Oxide Nanoparticles", Tetrahedron Letters, 2014, 55 (36), 50785081.
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, "Layerbylayer nanoencapsulation of camptothecin with improved activity", International Journal of Pharmaceutics, 2014, 465 (15), 218227.
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, 15311538.
Corresponding Author: Guanglin Zhao, GUANGLIN_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 offdiagonal 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, 493515.
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, 693709.
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 nhexane", OIL SPILL REMEDIATION: COLLOID CHEMISTRY BASED PRINCIPLES AND SOLUTIONS, pp. 247257, 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, 83818387.
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, 3946.
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, 13711379.
Corresponding Author: Shizhong Yang, shizhong_yang AT subr.edu
P. Baireuther, P.P. Orth, I. Vekhter, and J. Schmalian, "Manipulation of a twophoton 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 hightemperature structural superconductor", PHYSICA C: Superconductivity, October 2013, 493, 5557.
Corresponding Author: Diola Bagayoko, bagayoko AT aol.com
R. Lipton and A. Polizzi, "Tuning gain and bandwidth of traveling wave tubes using metamaterial beamwave 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, 2150.
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, selfnucleation and thermal fractionation of cyclic and linear poly(εcaprolactone)s", React. Funct. Polym., 2014, 80, 7182.
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 1321, 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 gratingbased 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 moderatevelocity flow using a hybrid computational fluid dynamics — molecular dynamics simulation approach", Journal of Mechanical Science and Technology, January 2014, 28 (1), 245253.
Corresponding Author: Dorel Moldovan, dmoldo1 AT lsu.edu
S.X. Yang, P. Haase, H. Terletska, et al., "Dualfermion 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, "Dualfermion 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 Selfassembly 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, "Nanodelivery 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, 197213.
Corresponding Author: Cristina Sabliov, CSabliov AT agcenter.lsu.edu
V. Abbasov, T. Mammadova, N. Andrushenko, N. Hasankhanova, E. Abdullayev, Y. Lvov, "Halloysite–YZeolite Blends as Novel Mesoporous Catalysts for CoProcessing of Waste Vegetable Oils with Vacuum Gasoil", Fuel, 2014, 117A, 552555.
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 Coculture", Journal of Applied Toxicity, 2013, 33, 13161329.
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, 16901719.
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, 189198.
Corresponding Author: Yuri Lvov, ylvov AT latech.edu
Z. Sun and W. Dai, "A new higherorder accurate numerical method for solving heat conduction in a doublelayered film with the Neumann boundary condition", Numerical Methods for Partial Differential Equations, 2014, 50, 693709.
Corresponding Author: Weizhong Dai, dai AT coes.latech.edu
Z. Wang and G.L. Zhao, "Electromagnetic wave absorption of multiwalled carbon nanotubes (outer diameter 815 nm)epoxy composites in R band", J. Mater. Chem. C, 2, 9406 (2014).
Corresponding Author: Guanglin Zhao, GUANGLIN_ZHAO AT subr.edu
Z. Xu, Y. Li, B. Zhang, T. Purkait, A. Alb, B.S. Mitchell, S.M. Grayson, M. Fink, "Watersoluble 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

C. Whicker, S. Joseph, E. Gomez, S. Tumuslime and D.K. Chakravorty, "Computational Studies of the Selfassembly of Surfactant Molecules", Proceedings of Louisiana EPSoR RII LASiGMA 2014 Symposium, 2014, Baton Rouge, LA, 3740.


Publications 20142015

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, CH...π interactions, and CX...π interactions using HighLevel Ab Initio Methods", Chemical Physics Letters, 2015, 621, 165170.
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 LithiumIon 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, 7294.
Corresponding Author: Pedro Derosa, pderosa AT latech.edu
F.A. Soto, S. Gyawali, and D.S. Mainardi, “MultiScale 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 GFDTD scheme for solving multidimensional open dissipative GrossPitaevskii equations", Journal of Computational Physics, 2015, 282, 303316.
Corresponding Author: Weizhong Dai, dai AT coes.latech.edu
K.K. Fung, P. Kharidehal, and D.S. Mainardi, “Challenges Associated to the Multiscale Modeling of Fuel Electrooxidation 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., 137169, 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, 381391.
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 felectron systems induced by Kondo hole substitution in the boundarylayer”, 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 syngas 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

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.

Partially Supported

K. BhaskaranNair, 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 Nterminal Domain of the Cu(I) binding protein CusB", Biochemistry, 2013, 52, 69116923.
Corresponding Author: Dhruva Chakravorty, dchakrav AT uno.edu
R. Fernando, M.C. Balhoff, and K. Lopata, "XRay Absorption in Insulators with NonHermitian RealTime TimeDependent Density Functional Theory", J. Chem. Theory Comput., 2015, 11, 646654.
Corresponding Author: Ken Lopata, klopata AT lsu.edu
R. Kumar, C. Knight, C.D. Wick, and B. Chen, "Bringing Reactivity to the AggregationVolumeBias 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 ElectroReduction of Oxygen in a NonAqueous 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, "Manybody delocalization in a strongly disordered system with longrange interactions: Finitesize 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, 7982.
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, "Abinitio computation of electronic and transport properties of wurtzite aluminum nitride (wAIN)", Journal of Materials Chemistry and Physics, 2015, 157, 8086.
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 multiwalled carbon nanotube (outer diameter 2030 nm)epoxy composites from 1 to 26.5 GHz", Diamond and related materials, February 2015, 52, 6671.
Corresponding Author: Guanglin Zhao, GUANGLIN_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 twospecies 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 PollutantParticle System: Chemisorbed Phenol on TiO2(110)”, Langmuir, 2015, 31(13), 38693875.
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 airstable and high mobility fewlayer 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 atocopherol and gtocotrienol in poly (lacticcoglycolid) acid (PLGA) and chitosan covered PLGA nanoparticles (PLGAChi)", Journal of Colloid and Interface Science, 2015, 445, 243251.
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 GinzburgLandau equation", Applied Mathematics and Computation, 2015, 260, 269287.
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, 6877.
Corresponding Author: Yuri Lvov, ylvov AT latech.edu
Y. Zhao, S. Thapa, L. Weiss, Y. Lvov, "Phase change insulation for energy efficiency based on waxhalloysite composites", Advanced Engin. Mater., 2014, 16, 11121122.
Corresponding Author: Yuri Lvov, ylvov AT latech.edu

K. BhaskaranNair, 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 Nterminal Domain of the Cu(I) binding protein CusB", Biochemistry, 2013, 52, 69116923.

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