Estela Blaisten-Barojas: PUBLICATIONS

119. D. Reitz and E. Blaisten-Barojas, "Atomistic Simulation of CsK and CsNa Eutectic Alloys," to be submitted (2019).

118. J. Andrews, M. Namazi, and E. Blaisten-Barojas, "Exloring the structural fate of lactic-co-glycolic acid oligomers in various solvents," To be submitted (2019).

117. D. Sponseller and E. Blaisten-Barojas, "Conformational Discovery of Polyethylene Glycol in Solution and in Condensed Phases from Molecular Dynamics," To be submitted (2019).

116. G. Gogovi, F. Almsned, N. Bracci, K. Kehn-Hall, A. Shehu, and E. Blaisten-Barojas, "Modeling the Tertiary Structure of the Valley Rift Fever Virus L Protein," submitted, under review (2019).

115. D. Reitz and E. Blaisten-Barojas, "Simulating the NaK Eutectic Alloy with Monte Carlo and Machine Learning," Scientific Reports, in press (2018). (PDF)

114. F. Almsned, G. Gogovi, N. Bracci, K. Kehn-Hall, E. Blaisten-Barojas, and A. Shehu, "Modeling the Tertiary Structure of a Multi-domain Protein," Proceedings ACM-BCB 2018, 615-620 (2018). (PDF)

113. S. Ozkaya and E. Blaisten-Barojas, "Polypyrrole on graphene: A density functional theory study," Surface Science 674, 1-5 (2018). (PDF)

112. D. Reitz and E. Blaisten-Barojas, "Monte Carlo Study of the Crystalline and Amorphous NaK Alloy," Procedia Computer Science, 108, 1215-1221 (2017) (PDF).

111. D. Sponseller and E. Blaisten-Barojas, "Failure of logarithmic oscillators to serve as a thermostat for small atomic clusters," Physical Review E 89, 021301(R) (2014). (PDF)

110. C. Hall, W. Ji, and E. Blaisten-Barojas, "The Metropolis Monte Carlo method with CUDA enabled Graphic Processing Units," J. Computational Physics 258, 871-879 (2014). (PDF)

109. Y. Dai, Ch. Wei, and E. Blaisten-Barojas, "Density functional theory study of neutral and oxidized thiophene oligomers," J. Chem. Phys. 139, 184905 (2013). (PDF)

108. Q. Xing and E. Blaisten-Barojas, "A Cloud Computing System in Windows Azure Platform," Concurrency and Computation: Practice & Experience 25,2157-2169 (2013). (PDF)

107. Y. Dai, Ch. Wei, and E. Blaisten-Barojas, "Bipolarons and polaron pairs in oligopyrrole dications," Computational and Theoretical Chemistry 993, 7-12 (2012), (PDF)

106. R. Massaro and E. Blaisten-Barojas,"Theoretical investigation of the photophysics of methyl salicylate isomers." J. Chem. Phys. 135, 164306 (2011). (PDF)

105. R. Massaro and E. Blaisten-Barojas, "Density Functional Theory Study of Dipicolinic Acid Isomers and Crystalline Polytypes." Computational and Theoretical Chemistry 977, 148-156 (2011). (PDF)

104. J. Lyver and E. Blaisten-Barojas, "Lattice Thermal Conductivity in SiC Nanotubes, Nanowires and Nanofilaments: a Molecular Dynamics Study," J. of Computational and Theoretical Nanoscience 8, 529-534 (2011). (PDF)

103. Y. Dai, S. Chowdhuri, E. Blaisten-Barojas, "Density functional theory study of the structure and energetics of negatively charged oligopyrroles," Int. J. Quantum Chem. 111, 2295-2305 (2011). (PDF)

Publications 2006-2010

102. Y. Dai and E. Blaisten-Barojas,"Monte Carlo Study of Oligopyrroles in Condensed Phases," J. Chem. Phys. 133, 034905 (2010). (PDF)

101. S. Yang, M. Lach-hab, I. I. Vaisman, E. Blaisten-Barojas, X. Li, V. L. Karen, "Framework Type Determination for Zeolite Structures in the Inorganic Crystal Structure Database," J. Phys. Chem. Reference Data 39, 033102 (2010). (PDF)

100. M. Lach-hab, S. Yang, I. I. Vaisman, E. Blaisten-Barojas, "Novel Approach for Clustering Zeolite Crystal Structures." Molecular Informatics 29, 297-301 (2010). (PDF)

99. S. Yang, M. Lach-hab, E. Blaisten-Barojas, X. Li, V. L. Karen, "Machine Learning Study of the Heulandite Family of Zeolites," Microporous and Mesoporous Materials 130, 309-313 (2010). (PDF)

 98. Yang, S.; Lach-hab, M.; Vaisman, I. I.; Blaisten-Barojas, E., "Identifying Zeolite Frameworks with a Machine Learning Approach," J. Phys. Chem. C, 113, pp 21721-21725 (2009) (PDF)

97. R. Massaro, Y. Dai and E. Blaisten-Barojas, "Energetics and Vibrational Analysis of Methyl Salicylate Isomers," J. Phys. Chem. A 113, 10385-10390 (2009) (PDF)

96. J. Lyver, IV and E. Blaisten-Barojas, "Effects of the interface between two Lennard-Jones crystals on the lattice vibrations: a molecular dynamics study," J. Phys.: Condensed Matter, 29, 345402 (2009) (PDF)

95. A. Patrick, X. Dong, T. Allison, and E. Blaisten-Barojas,"Silicon Carbide Nanostructures: a Tight Binding Approach," in 20, issue 1, 2009 (PDF available)

94. A. Patrick, X. Dong, T. Allison, and E. Blaisten-Barojas, "SILICON CARBIDE NANOSTRUCTURES: A TIGHT BINDING APPROACH," J. Chem. Phys. 130, 244704 (2009) (PDF)

93. M. Lach-hab, S. Yang, I. Vaisman and E. Blaisten-Barojas, Assignment of Framework Types to the Zeolite Crystals in the Inorganic Crystal Structure Database," arXiv:0904.2597 (April 2009) (PDF)

91. Yang, S.; Lach-hab, M.; Vaisman, I. I.; Blaisten-Barojas, E., "A cheminformatics approach for zeolite framework determination," Lecture Notes in Computer Science (LNCS) 5545 (2009) 160-168 (PDF)

90. Yang, S.; Lach-hab, M.; Vaisman, I. I.; Blaisten-Barojas, E., "Machine Learning Approach for Classification of Zeolite Crystals," In Proceedings of the 2008 International Conference on Data Mining, CSREA: Las Vegas, NV, 2008, 702-706 (PDF)

89.D. A. Carr, M. Lach-hab, S. Yang, I. I. Vaisman, and E. Blaisten-Barojas, "Machine learning approach for structure-based zeolite classification," Microporous and Mesoporous Materials 117, 339-349 (2009) (PDF)

88. Y. Dai and E. Blaisten-Barojas, "Energetics, structure, and charge distribution of reduced and oxidized n-pyrrole oligomers: A density functional approach," J. Chem. Phys. 129, 164903 (2008) (PDF)

87. Y. Dai and E. Blaisten-Barojas, "Energetics, structure, and electron detachment spectra of calcium and zinc neutral and anion clusters: a density functional theory study," J. Phys. Chem. A 112, 11052-60 (2008) (PDF)

86. X. Dong and E. Blaisten-Barojas, "Structural optimization of nanoclusters with adaptive tempering Monte Carlo method," 2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings, vol. 1, 629-632 (2007).

85. A. D. Patrick, P. Williams, and E. Blaisten-Barojas. "Energetics and Bonding in Beryllium Metallized Carbon Clusters," J. of Molecular Structure: THEOCHEM 824, 39-47 (2007) (PDF)

84. A. D. Patrick, A. Skene, and E. Blaisten-Barojas, "Energetics and Bonding in Small Lithiated Carbon Clusters," J. of Molecular Structure: THEOCHEM 807, 163-172 (2007).

83. S. Gatica, X. Dong, and E. Blaisten-Barojas, "Study of Solid-liquid Phase Changes of Lennard-Jones Nanoclusters by NPT Monte Carlo Simulations," J. of Comp. and Theoretical Nanoscience 4, 529-534 (2007).

82. X. Dong, D. Klimov, and E. Blaisten-Barojas, "Protein Folding with the Adaptive Tempering Monte Carlo Method," Molecular Simulation 33, 577-582 (2007).

81. J. Lyver and E. Blaisten-Barojas, "Computational Study of Heat Transport in Compositionally Disordered Binary Crystals," Acta Materialia 54, 4633-4639 (2006).

80. X. Dong and E. Blaisten-Barojas, "Adaptive Tempering Monte Carlo Method," J. Computational & Theoretical Nanoscience 3, 118-127 (2006).

79. X. Dong, S. Gatica, and E. Blaisten-Barojas, "Tight-Binding Calcium Clusters from Adaptive Tempering Monte Carlo Simulation," in Ed. G. Maroulis "Structure and Properties of Clusters: from a few Atoms to Nanoparticles," Lecture Series on Computer and Computational Sciences, Vol. 5, Computing Letters 1, 9-15 (2006).

Created in March 2011 .  Last update: January, 2019.