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Publications from WVU HPC Resources

2021

Carrara, J. E., Walter, C. A., Freedman, Z. B., Hostetler, A. N., Hawkins, J. S., Fernandez, I. J., & Brzostek, E. R. (2021). Differences in microbial community response to nitrogen fertilization result in unique enzyme shifts between arbuscular and ectomycorrhizal dominated soils. Global Change Biology, . https://onlinelibrary.wiley.com/doi/abs/10.1111/gcb.15523

Singh, V., Herath, U., Wah, B., Liao, X., Romero, A. H., & Park, H. (2021). DMFTWDFT: An open-source code combining dynamical mean field theory with various density functional theory packages. Computer Physics Communications, 261107778. https://www.sciencedirect.com/science/article/pii/S001046552030388X

Price, B. S., Molstad, A. J., & Sherwood, B. (2021). Estimating Multiple Precision Matrices with Cluster Fusion Regularization. Journal of Computational and Graphical Statistics, 1-30. https://amstat.tandfonline.com/doi/pdf/10.1080/10618600.2021.1874963

2020

Karanji, A. K., Beasley, M., Sharif, D., Ranjbaran, A., Legleiter, J., & Valentine, S. J. (2020). Investigating the interactions of the first 17 amino acid residues of Huntingtin with lipid vesicles using mass spectrometry and molecular dynamics. Journal of Mass Spectrometry, 55(1), e4470. https://onlinelibrary.wiley.com/doi/abs/10.1002/jms.4470

Ravishankar, A., Cumming, J. R., & Gallagher, J. E. (2020). Mitochondrial metabolism is central for response and resistance of Saccharomyces cerevisiae to exposure to a glyphosate-based herbicide. Environmental Pollution, 262114359. https://www.sciencedirect.com/science/article/pii/S0269749119356040

Wang, M., Zhang, L., Zhang, Z., Li, M., Wang, D., Zhang, X., Xi, Z., Keefover‐Ring, K., Smart, L. B., DiFazio, S. P., Olson, M. S., Yin, T., Liu, J., & Ma, T. (2020). Phylogenomics of the genus Populus reveals extensive interspecific gene flow and balancing selection. New Phytologist, 225(3), 1370-1382. https://nph.onlinelibrary.wiley.com/doi/abs/10.1111/nph.16215

Yang, W., Zhang, Z., Wang, D., Li, Y., Tong, S., Li, M., Zhang, X., Zhang, L., Ren, L., Ma, X., Zhou, R., Sanderson, B. J., Keefover-Ring, K., Yin, T., Smart, L. B., Liu, J., DiFazio, S. P., Olson, M., & Ma, T. (2020). A general model to explain repeated turnovers of sex determination in the Salicaceae. BioRxiv, . https://www.biorxiv.org/content/10.1101/2020.04.11.037556v1.abstract

Simon, S. J., Tschaplinski, T. J., LeBoldus, J. M., Keefover‐Ring, K., Azeem, M., Chen, J., Macaya‐Sanz, D., MacDonald, W. L., Muchero, W., & DiFazio, S. P. (2020). Host plant genetic control of associated fungal and insect species in a Populus hybrid cross. Ecology and evolution, 10(11), 5119-5134. https://onlinelibrary.wiley.com/doi/abs/10.1002/ece3.6266

Singh, S., Lang, L., Dovale-Farelo, V., Herath, U., Tavadze, P., Coudert, F., & Romero, A. H. (2020). MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials. arXiv preprint arXiv:2012.04758, . https://arxiv.org/abs/2012.04758

Garapati, N., Irr, V. J., & Lamb, B. (2020). Feasibility Analysis of Deep Direct-Use Geothermal on the West Virginia University Campus-Morgantown, WV. Energy & Fuels, .

Freeman, S., Elzamzamy, O., Geldenhuys, W., & Hazlehurst, L. (2020). CLIC1 is an Attractive Candidate for the Initial Binding Target of the Novel Peptide MTI‐101. The FASEB Journal, 34(S1), 1-1. https://faseb.onlinelibrary.wiley.com/doi/abs/10.1096/fasebj.2020.34.s1.01945

Lee, J., Caster, K., Maddaleno, T., Donnellan, Z., Selby, T. M., & Goulay, F. (2020). Kinetic study of the CN radical reaction with 2‐methylfuran. International Journal of Chemical Kinetics, 52(11), 838-851. https://onlinelibrary.wiley.com/doi/abs/10.1002/kin.21403

Govindarajulu, R., Henderson, A. N., Xiao, Y., Chaluvadi, S. R., Mauro-Herrera, M., Siddoway, M. L., Whipple, C. J., Bennetzen, J. L., Devos, K. M., Doust, A. N., & Hawkins, J. S. (2020). Integration of high-density genetic mapping with transcriptome analysis uncovers numerous agronomic QTL and reveals candidate genes for the control of tillering in sorghum. bioRxiv, . https://www.biorxiv.org/content/10.1101/2020.07.06.189548v1.abstract

Ramachandran, D., McKain, M. R., Kellogg, E. A., & Hawkins, J. S. (2020). Evolutionary dynamics of transposable elements following a shared polyploidization event in the tribe Andropogoneae. G3: Genes, Genomes, Genetics, 10(12), 4387-4398. https://academic.oup.com/g3journal/article-abstract/10/12/4387/6048670

Licata, R. J., & Mehta, P. M. (2020). Physics-informed machine learning with autoencoders and LSTM for probabilistic space weather modeling and forecasting. 100th American Meteorological Society Annual Meeting, . https://ams.confex.com/ams/2020Annual/meetingapp.cgi/Paper/366431

Zhou, R., Macaya-Sanz, D., Carlson, C. H., Schmutz, J., Jenkins, J. W., Kudrna, D., Sharma, A., Sandor, L., Shu, S., Barry, K., Tuskan, G. A., Ma, T., Liu, J., Olson, M., Smart, L. B., & DiFazio, S. P. (2020). A willow sex chromosome reveals convergent evolution of complex palindromic repeats. Genome Biology, 21(1), 1-19. https://genomebiology.biomedcentral.com/articles/10.1186/s13059-020-1952-4

Tong, X., Mebane, D. S., (2020). Analyzing the grain‐boundary resistance of oxide‐ion conducting electrolytes: Poisson‐Cahn vs Poisson‐Boltzmann theories. Journal of the American Ceramic Society, 103(1), 5-22. https://ceramics.onlinelibrary.wiley.com/doi/abs/10.1111/jace.16716

Tong, X., Bowman, W. J., Mejia-Giraldo, A., Crozier, P. A., & Mebane, D. S. (2020). New Data-Driven Interacting-Defect Model Describing Nanoscopic Grain Boundary Compositions in Ceramics. The Journal of Physical Chemistry C, 124(43), 23619-23625. https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c05713

Yasin, A. S., & Musho, T. D. (2020). A machine learning approach for increased throughput of density functional theory substitutional alloy studies. Computational Materials Science, 181109726. https://www.sciencedirect.com/science/article/pii/S0927025620302172

Yang, W., Zhang, Z., Wang, D., Li, Y., Tong, S., Li, M., Zhang, X., Zhang, L., Ren, L., Ma, X., Zhou, R., Sanderson, B. J., Keefover-Ring, K., Yin, T., Smart, L. B., Liu, J., DiFazio, S. P., Olson, M., & Ma, T. (2020). A general model to explain repeated turnovers of sex determination in the Salicaceae. bioRxiv, . https://www.biorxiv.org/content/10.1101/2020.04.11.037556v1.abstract

Wang, J., Koganti, P. P., & Yao, J. (2020). Systematic identification of long intergenic non-coding RNAs expressed in bovine oocytes. Reproductive Biology and Endocrinology, 18(1), 1-9. https://rbej.biomedcentral.com/articles/10.1186/s12958-020-00573-4

Mewes, V., Zlochower, Y., Campanelli, M., Baumgarte, T. W., Etienne, Z. B., (2020). Numerical relativity in spherical coordinates: A new dynamical spacetime and general relativistic MHD evolution framework for the Einstein Toolkit. Physical Review D, 101(10), 104007. https://journals.aps.org/prd/abstract/10.1103/PhysRevD.101.104007

Lewandowski, C. W., Knowles, T. D., Etienne, Z. B., & D’Urso, B. (2020). Active optical table tilt stabilization. Review of Scientific Instruments, 91(7), 076102. https://aip.scitation.org/doi/abs/10.1063/5.0006916

Mewes, V., Zlochower, Y., Campanelli, M., Baumgarte, T. W., Etienne, Z. B., (2020). SphericalNR: A dynamical spacetime and general relativistic MHD evolution framework in spherical coordinates for the Einstein Toolkit. arXiv preprint arXiv:2002.06225, . https://arxiv.org/abs/2002.06225

Gaertner, B., Fernandez, R., & Zegre, N. (2020). Twenty-first century streamflow and climate change in forest catchments of the central appalachian mountains region, US. Water, 12(2), 453. https://www.mdpi.com/2073-4441/12/2/453

2019

Pupo, A., Ayers, M. C., Sherman, Z. N., Vance, R. J., Cumming, J. R., & Gallagher, J. E. (2019). MCHM acts as a hydrotrope, altering the balance of metals in yeast. Biological trace element research, 1-12. https://link.springer.com/content/pdf/10.1007/s12011-019-01850-z.pdf

Carlson, C. H., Gouker, F. E., Crowell, C. R., Evans, L., DiFazio, S. P., Smart, C. D., & Smart, L. B. (2019). Joint linkage and association mapping of complex traits in shrub willow (Salix purpurea L.). Annals of Botany, 124(4), 701-715. https://academic.oup.com/aob/article-abstract/124/4/701/5474945

Gouker, F. E., DiFazio, S. P., Bubner, B., Zander, M., & Smart, L. B. (2019). Genetic diversity and population structure of native, naturalized, and cultivated Salix purpurea. Tree Genetics & Genomes, 15(3), 1-14. https://link.springer.com/article/10.1007/s11295-019-1359-0

Meymian, N. Z., Clark, N., Subramanian, J., Heiskell, G., Johnson, D., Mahmudzadeh, F., Darzi, M., Musho, T., & Famouri, P. (2019). Quantification of windage and vibrational losses in flexure springs of a one kW two-stroke free piston linear engine alternator. Cryogenics, (2019-01-0816), . https://www.sae.org/publications/technical-papers/content/2019-01-0816/

Garapati, N., Alonge, O. B., Hall, L., Irr, V. J., Zhang, Y., Smith, J. D., Jeanne, P., & Doughty, C. (2019). Feasibility of Development of Geothermal Deep Direct-Use District Heating and Cooling system at West Virginia University Campus-Morgantown, WV. Energy & Fuels, (DOE-WVU-SGW), . https://www.osti.gov/biblio/1493896

Joubert, J., Strydom, N., Geldenhuys, W. J., Greyling, Y., Dyk, S. V., & Malan, S. F. (2019). Hexacyclododecylamines with Sigma-1 receptor affinity and calcium channel modulating ability. The Open Medicinal Chemistry Journal, 13(1), . https://benthamopen.com/FULLTEXT/TOMCJ-13-29/

Geldenhuys, W. J., Long, T. E., Saralkar, P., Iwasaki, T., Nuñez, R. A., Nair, R. R., Konkle, M. E., Menze, M. A., Pinti, M. V., Hollander, J. M., Hazlehurst, L. A., & Robart, A. R. (2019). Crystal structure of the mitochondrial protein mitoNEET bound to a benze-sulfonide ligand. Communications chemistry, 2(1), 1-9. https://www.nature.com/articles/s42004-019-0172-x

Caster, K. L., Donnellan, Z. N., Selby, T. M., & Goulay, F. (2019). Kinetic Investigations of the CH (X2Π) Radical Reaction with Cyclopentadiene. The Journal of Physical Chemistry A, 123(27), 5692-5703. https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b03813

Dong, Z., Xiao, Y., Govindarajulu, R., Feil, R., Siddoway, M. L., Nielsen, T., Lunn, J. E., Hawkins, J., Whipple, C., & Chuck, G. (2019). The regulatory landscape of a core maize domestication module controlling bud dormancy and growth repression. Nature communications, 10(1), 1-15. https://www.nature.com/articles/s41467-019-11774-w

Licata, R., & Mehta, P. M. (2019). Physics-informed Machine Learning for Probabilistic Space Weather Modeling and Forecasting: Thermosphere and Satellite Drag. AGU Fall Meeting Abstracts, 2019SM31E-3198. https://ui.adsabs.harvard.edu/abs/2019AGUFMSM31E3198L/abstract

Ostace, A., Kocan, K. X., Mebane, D. S., Schmal, J. P., & Bhattacharyya, D. (2019). Probabilistic Model Building with Uncertainty Quantification and Propagation for a Dynamic Fixed Bed CO2 Capture Process. Energy & Fuels, 34(2), 2516-2532. https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.9b03250

Westerfield, J., Gupta, C., Scott, H., Ye, Y., Cameron, A., Mertz, B., & Barrera, F. N. (2019). Ions Modulate Key Interactions between pHLIP and Lipid Membranes. Biophysical Journal, 117(5), 920-929. https://www.sciencedirect.com/science/article/pii/S000634951930623X

Lee, C., Sekharan, S., & Mertz, B. (2019). Theoretical Insights into the Mechanism of Wavelength Regulation in Blue-Absorbing Proteorhodopsin. The Journal of Physical Chemistry B, 123(50), 10631-10641. https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.9b08189

Yang, H., Bright, J., Kasani, S., Zheng, P., Musho, T., Chen, B., Huang, L., & Wu, N. (2019). Metal–organic framework coated titanium dioxide nanorod array p–n heterojunction photoanode for solar water-splitting. Nano Research, 12(3), 643-650. https://link.springer.com/article/10.1007/s12274-019-2272-4

Liu, J., Wang, A., Pu, K., Zhang, S., Yang, J., Musho, T., & Chen, L. (2019). The effect of Fe vacancies and Cu adhesion on the magnetic properties of Fe 3 GeTe 2. Physical Chemistry Chemical Physics, 21(14), 7588-7593. https://pubs.rsc.org/en/content/articlehtml/2019/cp/c9cp00151d

Bai, X., Robinson, B., Musho, T., Killmer, C., Wang, Y., & Hu, J. (2019). Microwave Catalytic Reactor for Converting Light Alkane to Aromatics. 2019 AIChE Annual Meeting, . https://aiche.confex.com/aiche/2019/meetingapp.cgi/Paper/562590

Porth, O., Chatterjee, K., Narayan, R., Gammie, C. F., Mizuno, Y., Anninos, P., Baker, J. G., Bugli, M., Chan, C., Davelaar, J., Zanna, L. D., Etienne, Z. B., Fragile, P. C., Kelly, B. J., Liska, M., Markoff, S., McKinney, J. C., Mishra, B., Noble, S. C., Olivares, H., Prather, B., Rezzolla, L., Ryan, B. R., Stone, J. M., Tomei, N., White, C. J., Younsi, Z., Akiyama, K., Alberdi, A., Alef, W., Asada, K., Azulay, R., Baczko, A., Ball, D., Baloković, M., Barrett, J., Bintley, D., Blackburn, L., Boland, W., Bouman, K. L., Bower, G. C., Bremer, M., Brinkerink, C. D., Brissenden, R., Britzen, S., Broderick, A. E., Broguiere, D., Bronzwaer, T., Byun, D., Carlstrom, J. E., Chael, A., Chatterjee, S., Chen, M., Chen, Y., Cho, I., Christian, P., Conway, J. E., Cordes, J. M., Geoffrey, B., Cui, Y., Laurentis, M. D., Deane, R., Dempsey, J., Desvignes, G., Doeleman, S. S., Eatough, R. P., Falcke, H., Fish, V. L., Fomalont, E., Fraga-Encinas, R., Freeman, B., Friberg, P., Fromm, C. M., Gómez, J. L., Galison, P., García, R., Gentaz, O., Georgiev, B., Goddi, C., Gold, R., Gu, M., Gurwell, M., Hada, K., Hecht, M. H., Hesper, R., Ho, L. C., Ho, P., Honma, M., Huang, C. L., Huang, L., Hughes, D. H., Ikeda, S., Inoue, M., Issaoun, S., James, D. J., Jannuzi, B. T., Janssen, M., Jeter, B., Jiang, W., Johnson, M. D., Jorstad, S., Jung, T., Karami, M., Karuppusamy, R., Kawashima, T., Keating, G. K., Kettenis, M., Kim, J., Kim, J., Kim, J., Kino, M., Koay, J. Y., Patrick, M. K., Koyama, S., Kramer, M., Kramer, C., Krichbaum, T. P., Kuo, C., Lauer, T. R., Lee, S., Li, Y., Li, Z., Lindqvist, M., Liu, K., Liuzzo, E., Lo, W., Lobanov, A. P., Loinard, L., Lonsdale, C., Lu, R., MacDonald, N. R., Mao, J., Marrone, D. P., Marscher, A. P., Martí-Vidal, I., Matsushita, S., Matthews, L. D., Medeiros, L., Menten, K. M., Mizuno, I., Moran, J. M., Moriyama, K., Moscibrodzka, M., Müller, C., Nagai, H., Nagar, N. M., Nakamura, M., Narayanan, G., Natarajan, I., & Neri, R. (2019). The event horizon general relativistic magnetohydrodynamic code comparison project. The Astrophysical Journal Supplement Series, 243(2), 26. https://iopscience.iop.org/article/10.3847/1538-4365/ab29fd/meta

Silberman, Z. J., Adams, T. R., Faber, J. A., Etienne, Z. B., & Ruchlin, I. (2019). Numerical generation of vector potentials from specified magnetic fields. Journal of Computational Physics, 379421-437. https://www.sciencedirect.com/science/article/pii/S0021999118307940

Gaertner, B. A., Zegre, N., Warner, T., Fernandez, R., He, Y., & Merriam, E. R. (2019). Climate, forest growing season, and evapotranspiration changes in the central Appalachian Mountains, USA. Science of the total Environment, 6501371-1381. https://www.sciencedirect.com/science/article/pii/S004896971833571X

Young, D., Zegre, N., Edwards, P., & Fernandez, R. (2019). Assessing streamflow sensitivity of forested headwater catchments to disturbance and climate change in the central Appalachian Mountains region, USA. Science of The Total Environment, 694133382. https://www.sciencedirect.com/science/article/pii/S0048969719333029

Guillen, L. A., Zegre, N., McNeil, B. E., & Brzostek, E. R. (2019). The importance of field-based drought experiments in the setting of a pluvial: transpiration dynamics of two dominant broad-leaved tree species in West Virginia.. AGU Fall Meeting 2019, . https://agu.confex.com/agu/fm19/meetingapp.cgi/Paper/552262

2018

Barbero, E. J., & Bedard, A. J. (2018). Electrical percolation threshold of magnetostrictive inclusions in a piezoelectric matrix composite as a function of relative particle size. Computational Particle Mechanics, 5(2), 227-238. https://link.springer.com/article/10.1007/s40571-017-0165-4

Tuskan, G. A., Groover, A. T., Schmutz, J., DiFazio, S. P., Myburg, A., Grattapaglia, D., Smart, L. B., Yin, T., Aury, J., Kremer, A., Leroy, T., Provost, G. L., Plomion, C., Carlson, J. E., Randall, J., Westbrook, J., Grimwood, J., Muchero, W., Jacobson, D., & Michener, J. K. (2018). Hardwood tree genomics: Unlocking woody plant biology. New Phytologist, 91799. https://www.frontiersin.org/articles/10.3389/fpls.2018.01799/full

Meymian, N. Z., Clark, N. N., Musho, T., Darzi, M., Johnson, D., & Famouri, P. (2018). An optimization method for flexural bearing design for high-stroke high-frequency applications. Cryogenics, 9582-94. https://www.sciencedirect.com/science/article/pii/S0011227518301772

Sridhara, P., Anderson, B. J., Garapati, N., Seol, Y., & Myshakin, E. M. (2018). Novel Technological Approach To Enhance Methane Recovery from Class 2 Hydrate Deposits by Employing CO2 Injection. Energy & Fuels, 32(3), 2949-2961. https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.7b03441

Bland, C. L., Byrne‐Hoffman, C. N., Fernandez, A., Rellick, S. L., Deng, W., & Klinke, D. J. (2018). Exosomes derived from B16F0 melanoma cells alter the transcriptome of cytotoxic T cells that impacts mitochondrial respiration. The FEBS journal, 285(6), 1033-1050. https://febs.onlinelibrary.wiley.com/doi/abs/10.1111/febs.14396@10.1111/(ISSN)1742-4658.EditorsChoice

Zhou, R., Macaya-Sanz, D., Rodgers-Melnick, E., Carlson, C. H., Gouker, F. E., Evans, L. M., Schmutz, J., Jenkins, J. W., Yan, J., Tuskan, G. A., Smart, L. B., & DiFazio, S. P. (2018). Characterization of a large sex determination region in Salix purpurea L. (Salicaceae). Molecular Genetics and Genomics, 293(6), 1437-1452. https://link.springer.com/article/10.1007/s00438-018-1473-y

Gupta, C., Ren, Y., & Mertz, B. (2018). Cooperative Non-bonded Forces Control Membrane Binding of the pH-Low Insertion Peptide pHLIP. Biophysical Journal, 115(12), 2403-2412. https://www.sciencedirect.com/science/article/pii/S0006349518312219

Faramarzi, S., Feng, J., & Mertz, B. (2018). Allosteric Effects of the Proton Donor on the Microbial Proton Pump Proteorhodopsin. Biophysical journal, 115(7), 1240-1250. https://www.sciencedirect.com/science/article/pii/S0006349518309822

Li, J., Musho, T., Bright, J., & Wu, N. (2018). Functionalization of a metal-organic framework semiconductor for tuned band structure and catalytic activity. Journal of The Electrochemical Society, 166(5), H3029. https://iopscience.iop.org/article/10.1149/2.0051905jes/meta

Musho, T. D., & Yasin, A. S. (2018). Ab-initio Study of the Electron Mobility in a Functionalized UiO-66 Metal Organic Framework. Journal of Electronic Materials, 47(7), 3692-3700. https://link.springer.com/article/10.1007/s11664-018-6220-y

Tempke, R., Wildfire, C., Shekhawat, D., & Musho, T. (2018). Dielectric Measurement of Powdery Materials using a Coaxial Transmission Line. arXiv preprint arXiv:1810.11472, . https://arxiv.org/abs/1810.11472

Singh, S., Valencia-Jaime, I., Pavlic, O., & Romero, A. H. (2018). Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling. Physical Review B, 97(5), 054108. https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.054108

Mewes, V., Zlochower, Y., Campanelli, M., Ruchlin, I., Etienne, Z. B., & Baumgarte, T. W. (2018). Numerical relativity in spherical coordinates with the Einstein Toolkit. Physical Review D, 97(8), 084059. https://journals.aps.org/prd/abstract/10.1103/PhysRevD.97.084059

Etienne, Z., Ruchlin, I., & Baumgarte, T. (2018). SENR/NRPy+: Numerical Relativity in Singular Curvilinear Coordinate Systems. APS April Meeting Abstracts, 2018S13. 004. https://ui.adsabs.harvard.edu/abs/2018APS..APRS13004E/abstract

Guillen, L. A., Zegre, N., & Fernandez, R. (2018). Evaluating the Stability of Headwater Reference Catchments from Long-Term Paired Watershed Studies: an Eastern Perspective.. AGU Fall Meeting Abstracts, 2018H33L-2236. https://ui.adsabs.harvard.edu/abs/2018AGUFM.H33L2236G/abstract

2017

Hartman, Z., Geldenhuys, W. J., & Agazie, Y. M. (2017). A specific amino acid context in EGFR and HER2 phosphorylation sites enables selective binding to the active site of Src homology phosphatase 2 (SHP2). Journal of Biological Chemistry, 295(11), 3563-3575. https://www.sciencedirect.com/science/article/pii/S0021925817486261

Zurhelle, A. F., Tong, X., Klein, A., Mebane, D. S., (2017). A space‐charge treatment of the increased concentration of reactive species at the surface of a ceria solid solution. Angewandte Chemie, 129(46), 14708-14712. https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.201708118

Li, K., Mahapatra, P., Bhat, K. S., Miller, D. C., & Mebane, D. S. (2017). Multi-scale modeling of an amine sorbent fluidized bed adsorber with dynamic discrepancy reduced modeling. Reaction Chemistry & Engineering, 2(4), 550-560. https://pubs.rsc.org/en/content/articlehtml/2017/re/c7re00040e

Faramarzi, S., Bonnett, B., Scaggs, C. A., Hoffmaster, A., Grodi, D., Harvey, E., & Mertz, B. (2017). Molecular dynamics simulations as a tool for accurate determination of surfactant micelle properties. Langmuir, 33(38), 9934-9943. https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.7b02666

Cai, M., Marelli, U. K., Mertz, B., Beck, J. G., Opperer, F., Rechenmacher, F., Kessler, H., & Hruby, V. J. (2017). Structural Insights into Selective Ligand–Receptor Interactions Leading to Receptor Inactivation Utilizing Selective Melanocortin 3 Receptor Antagonists. Biochemistry, 56(32), 4201-4209. https://pubs.acs.org/doi/abs/10.1021/acs.biochem.7b00407

Prince, J., (2017). A Novel Approach to Battlefield Wound Assessment and Treatment for Forward Surgical Teams. HDIAC Journal, 440-45.

Koneru, A., & Musho, T. D. (2017). Predicting the Spin Seebeck Voltage in Spin-polarized Materials: A Quantum Mechanical Transport Model Approach. arXiv preprint arXiv:1712.04074, . https://arxiv.org/abs/1712.04074

Li, J., Musho, T., Bright, J., & Wu, N. (2017). Transformation of a Metal-organic Framework for Tuned Catalytic Activity. arXiv preprint arXiv:1704.06863, . https://arxiv.org/abs/1704.06863

Kelly, B. J., Baker, J. G., Etienne, Z. B., Giacomazzo, B., & Schnittman, J. (2017). Prompt electromagnetic transients from binary black hole mergers. Physical Review D, 96(12), 123003. https://journals.aps.org/prd/abstract/10.1103/PhysRevD.96.123003

Kelly, B., Etienne, Z., Giacomazzo, B., Baker, J., & Schnittman, J. (2017). Distinguishing transients from merger characteristics in EM signals from black hole binary mergers.. APS April Meeting Abstracts, 2017R3. 005. https://ui.adsabs.harvard.edu/abs/2017APS..APR.R3005K/abstract

Fernandez, R., & Zegre, N. (2017). Assessment of 21st century change of climate drivers to hydrological change across the Appalachian Region. AGU Fall Meeting Abstracts, 2017GC31F-02. https://ui.adsabs.harvard.edu/abs/2017AGUFMGC31F..02F/abstract

2016

Bourgalais, J., Spencer, M., Osborn, D. L., Goulay, F., & Picard, S. L. (2016). Reactions of atomic carbon with butene isomers: Implications for molecular growth in carbon-rich environments. The Journal of Physical Chemistry A, 120(46), 9138-9150. https://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b09785

Li, K., Kress, J. D., & Mebane, D. S. (2016). The Mechanism of CO2 Adsorption under Dry and Humid Conditions in Mesoporous Silica-Supported Amine Sorbents. The Journal of Physical Chemistry C, 120(41), 23683-23691. https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b08808

Lee, C., & Mertz, B. (2016). Theoretical evidence for multiple charge transfer pathways in Bacteriorhodopsin. Journal of chemical theory and computation, 12(4), 1639-1646. https://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00033

Yasin, A. S., Li, J., Wu, N., & Musho, T. (2016). Study of the inorganic substitution in a functionalized UiO-66 metal–organic framework. Physical Chemistry Chemical Physics, 18(18), 12748-12754. https://pubs.rsc.org/lv/content/articlehtml/2016/cp/c5cp08070c

Musho, T., Li, J., & Wu, N. (2016). Thermodynamics of the oxygen evolution electrocatalysis in a functionalized UiO‐66 metal‐organic frameworks. International Journal of Quantum Chemistry, 116(15), 1153-1159. https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25149

Singh, S., Garcia-Castro, A., Valencia-Jaime, I., Munoz, F., & Romero, A. H. (2016). Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb. Physical Review B, 94(16), 161116. https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.161116

2015

Bilgili, S. A.(2015). Acceleration of Non-Equidiffusive Flames in Channels: Computational Simulations and Analytical Studies. Journal of Mass Spectrometry, . https://researchrepository.wvu.edu/etd/5209/

Hawkins, J. S., Ramachandran, D., Henderson, A., Freeman, J., Carlise, M., Harris, A., & Willison-Headley, Z. (2015). Phylogenetic reconstruction using four low-copy nuclear loci strongly supports a polyphyletic origin of the genus Sorghum. Annals of Botany, 116(2), 291-299. https://academic.oup.com/aob/article-abstract/116/2/291/180846

Arndt, J. R., Kondalaji, S. G., Maurer, M. M., Parker, A., Legleiter, J., & Valentine, S. J. (2015). Huntingtin N-terminal monomeric and multimeric structures destabilized by covalent modification of heteroatomic residues. Biochemistry, 54(28), 4285-4296. https://pubs.acs.org/doi/abs/10.1021/acs.biochem.5b00478

Blair, J., & Mebane, D. S. (2015). A Bayesian approach to electrical conductivity relaxation and isotope exchange/secondary ion mass spectrometry. Solid State Ionics, 27047-53. https://www.sciencedirect.com/science/article/pii/S0167273814005177

Feng, J., Brown, M. F., & Mertz, B. (2015). Retinal flip in rhodopsin activation?. Biophysical journal, 108(12), 2767-2770. https://www.sciencedirect.com/science/article/pii/S0006349515004592

Mertz, B., Feng, J., Corcoran, C., & Neeley, B. (2015). Explaining the mobility of retinal in activated rhodopsin and opsin. Photochemical & Photobiological Sciences, 14(11), 1952-1964. https://pubs.rsc.org/en/content/articlehtml/2015/pp/c5pp00173k

Musho, T., & Wu, N. (2015). Ab initio calculation of electronic charge mobility in metal–organic frameworks. Physical Chemistry Chemical Physics, 17(39), 26160-26165. https://pubs.rsc.org/lv/content/articlehtml/2015/cp/c5cp03920g

Musho, T.(2015). Predicting the figure of merit of nanostructured thermoelectric materials. Journal of Materials Research, 30(17), 2628-2637. https://link.springer.com/article/10.1557/jmr.2015.256

Musho, T., Li, J., & Wu, N. (2015). Thermodynamics of the Oxygen Evolution Electrocatalysis in Metal-Organic Frameworks. arXiv preprint arXiv:1510.04851, . https://arxiv.org/abs/1510.04851

Etienne, Z. B., Paschalidis, V., Haas, R., Mösta, P., & Shapiro, S. L. (2015). IllinoisGRMHD: an open-source, user-friendly GRMHD code for dynamical spacetimes. Classical and Quantum Gravity, 32(17), 175009. https://iopscience.iop.org/article/10.1088/0264-9381/32/17/175009/meta

2014

Hawkins, J. S., Delgado, V., Feng, L., Carlise, M., Dooner, H. K., & Bennetzen, J. L. (2014). Variation in allelic expression associated with a recombination hotspot in Zea mays. The Plant Journal, 79(3), 375-384. https://onlinelibrary.wiley.com/doi/abs/10.1111/tpj.12537

(2014). Band gap modulation of functionalized metal-organic frameworks. Phys Chem Chem Phys, 16(43), 23646-53. https://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp03110e

Musho, T., Koneru, A., & Mebane, D. (2014). Predicting the Influence of Secondary Phases on the Thermoelectric Performance in Cobalt Containing Spinels (ACo2O4; A={Co,Ni,Zn}). APS March Meeting Abstracts, 2014Y25. 006. https://ui.adsabs.harvard.edu/abs/2014APS..MARY25006M/abstract

2013

Garapati, N.(2013). Reservoir simulation for production of CH4 from gas hydrate reservoirs using CO2/CO2+ N2 by HydrateResSim. Cryogenics, . http://scholar.google.com/scholar?cluster=4210226995860042316&hl=en&oi=scholarr

Anderson, B., Garapati, N., & McGuire, P. (2013). Reservoir Modelling and Numerical Analysis of the Iġnik Sikumi Gas Hydrate Field Trial. Energy & Fuels, cp-349-00004. https://www.earthdoc.org/content/papers/10.3997/2214-4609.20131153

Mebane, D. S., Kress, J. D., Storlie, C. B., Fauth, D. J., Gray, M. L., & Li, K. (2013). Transport, Zwitterions, and the Role of Water for CO2 Adsorption in Mesoporous Silica-Supported Amine Sorbents. The Journal of Physical Chemistry C, 117(50), 26617-26627. https://pubs.acs.org/doi/abs/10.1021/jp4076417