Specific Materials

Amorphous Silicon

• D. A. Drabold, P. A. Fedders, O. F. Sankey and J. D. Dow, Molecular dynamics simulations of a-Si, Phys. Rev. B 42 5135 (1990) .
• D. A. Drabold, P. A. Fedders, S. Klemm, O. F. Sankey, The finite temperature properties of amorphous silicon,Phys. Rev. Lett. 67 2179 (1991).
• P. A. Fedders, Y. Fu, D. A. Drabold, The Atomistic origins of light induced defects in amorphous Si, Phys. Rev. Lett. 68 1888 (1992).
• P. A. Fedders, D. A. Drabold and S. Klemm, Defects, tight binding and first principles molecular dynamics simulations of a-Si, Phys. Rev. B 45 4048 (1992). 
• K. Kilian, D. A. Drabold and J. B. Adams, First principles simulations of a-Si and  a-Si:H surfaces, Phys. Rev. B 48 17393 (1993).
• P. A. Fedders and D. A. Drabold, Hydrogen and defects in first principles MD generated a-Si:H, Phys. Rev. B 47 13277 (1993).
• P. A. Fedders and D. A. Drabold, Molecular dynamics investigation of conformational fluctuations and low energy vibrational excitations in a-Si:H, Phys. Rev. B 53 3841 (1996) .
• P. A. Fedders and D. A. Drabold,  Theory of boron doping in a-Si:H, Phys. Rev. B 56 1864 (1997) .
• J. Dong and D. A. Drabold, Band tail states and the Anderson transition in Amorphous SIlicon, J. Non. Cryst. Sol. 227-230 153 (1998).
• S. Nakhmanson and D. A. Drabold, Approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon with inner voids, Phys. Rev. B 58 15325 (1998).
• P. A. Fedders, D. A. Drabold and S. Nakhmanson, Theoretical study of band tail states in amorphous Si, Phys. Rev. B 58 15624 (1998).
• D. A. Drabold and P. A. Fedders,  The electronic consequences of the mutual presence of structural and thermal disorder,  Phys. Rev. B Rapid. 60 R721 (1999)
• D. A. Drabold, U. Stephan, J. Dong and S. Nakhmanson, Electronic structure of amorphous silicon, J. Molecular Graphics and Modeling 17  285-291 (2000).
• U. Stephan, R. M. Martin and D. A. Drabold,  Extended range computation of Wannier functions in amorphous semiconductors,  Phys. Rev. B 62 6885 (2000).
• D. A. Drabold, Anderson transition and thermal effects on electron states in amorphous Si, J. Non. Cryst. Sol.  266, 211 (2000 ).
• S. Nakhmanson and D. A. Drabold, Computer Simulation of low energy excitations from voids in amorphous Si, J. Non. Cryst. Sol. 266  156 (2000).
• S. Nakhmanson and D. A. Drabold, Low-temperature anomalous specific heat without tunneling modes: a simulation for a-Si with voids, Phys. Rev. B 61 5376 (2000).
• M. Durandurdu, D. A. Drabold and N. Mousseau, Approximate ab initio calculations of el ectronic structure of amorphous Si, Phys. Rev. B 62 15307 (2000).
• S. M. Nakhmanson, N. Mousseau, G. T. Barkema, P. M. Voyles, D. A. Drabold, Low strain models of paracrystalline silicon, Intl. J. Mod. Phys. B 15 3253 (2001)
• M. Durandurdu and D. A. Drabold, Ab initio simulation of first-order amorphous to amorphous phase transition in silicon,  Phys. Rev. B 64 014101 (2001) .
• P. M. Voyles, N. Zotov, S. M. Nakhmanson, D. A. Drabold, J. M. Gibson, M. M. J. Treacy, and P. Keblinski, The Structure and Physical Properties of Paracrystalline Atomistic Models of Amorphous Silicon, J. Applied Physics 90 , 4437 (2001).
• S. Nakhmanson, P. Voyles, N. Mousseau, G. Barkema and D. A. Drabold, Realistic models of paracrystalline Si, Phys. Rev. B 63 235207 (2001).
• S. Nakhmanson, N. Mousseau and D. A. Drabold,  Comment on Boson peak in amorphous silicon: A numerical study,  Phys. Rev. B 66 087201 (2002).
• Jun Li and D. A. Drabold, Atomistic simulation of the finite-temperature Anderson localization problem, Phys. Stat. Sol. 233 10 (2002) .
• D. A. Drabold and Jun Li, Electrons and Phonons in amorphous silicon: deformation potentials and solutions of the time-dependent Schrodinger equation, MRS Conference Proceedings,  715  A14.1 (2002).
• M. Durandurdu and D. A. Drabold, Ab initio simulation of pressure-induced low-energy excitations in amorphous silicon,  Phys. Rev. B 66 155205 (2002)
• M. Durandurdu and D. A. Drabold, Pressure-induced structural phase transition of paracrystalline silicon, Phys Rev B 66 205204 (2002).
• M. Durandurdu and D. A. Drabold, A theoretical investigation of amorphization and crystallization in silicon phases, Phys. Rev. B 67 212101 (2003)
• Jun Li and D. A. Drabold, A portrait of hopping between localized states: a density functional simulation of the finite-temperature Anderson problem, Phys. Rev B 68 033103 (2003).
• R. Atta-Fynn, P. Biswas, P. Ordejon and D. A. Drabold, Systematic study of electron localization in an amorphous semiconductor, Phys Rev B 69 085207 (2004).
• P. Biswas, R. Atta-Fynn and D. A. Drabold, Realistic modeling of amorphous silicon from reverse monte carlo approach, Phys. Rev. B 69 195207 (2004).
• T. Abtew, D. A. Drabold and P. C. Taylor, Studies of SiH2 and its potential role in light-induced metastability in a-Si:H, Applied Physics Letters 86 241916 (2005).
• T. Abtew and D. A. Drabold, Simulation of light-induced changes in hydrogenated amorphous silicon, J. Phys Cond. Matt. 18 L1 (2006).
• T. Abtew and D. A. Drabold, Direct ab initio simulation of light-induced structural changes in hydrogenated amorphous silicon, Phys. Rev. B 74 085201 (2006).
• T. A. Abtew, F. Inam and D. A. Drabold, Thermally stimulated H diffusion and emission in hydrogenated amorphous silicon, Europhys. Lett. 79 36001 (2007).
• P. Biswas, R. Atta-Fynn and D. A. Drabold, Experimentally constrained molecular relaxaxation: the case of a-Si,  Phys. Rev. B 76 125210 (2007).
• T. A. Abtew, M. Zhang and D. A. Drabold, Ab initio estimate of the temperature dependence of electrical conductivity in a model disordered material: a-Si:H, Phys. Rev. B 76 045212 (2007)
• P. Biswas, R. Atta-Fynn, S. Chakraborty and D. A. Drabold, Real space information from fluctuation electron microscopy: application to amorphous silicon, J. Phys. Cond. Matt. 19 455202 (2007)
• D. A. Drabold, T. A. Abtew, F. Inam and Y. Pan, Network structure and dynamics of hydrogenated amorphous silicon, J. Non-Cryst. 354 2149 (2008).
• T. A. Abtew, M. Zhang, P. Yue and D. A. Drabold, On the origin of the Meyer-Neldel rule for the electrical conductivity in a-Si:H, J. Non-Cryst. Sol. 354 2909 (2008).
• Y. Pan, M. Zhang and D. A. Drabold, Topological and topological-electronic correlations in amorphous Si, J. Non. Cryst. Sol. 354 3480 (2008)
• P. Biswas and D. A. Drabold, Inverse approach to atomistic modeling: applications to amorphous silicon hydride and germanium diselenide,  J. Non. Cryst. Sol. 354 2697 (2008).
• Y. Pan, F. Inam, M. Zhang and D. A. Drabold, Atomistic origin of Urbach tails in amorphous silicon, Phys. Rev. Lett. 100 206403 (2008).
• S. Chakraborty, D. C. Bobela, P. C. Taylor and D. A. Drabold, Voids in a-Si:H: comparison of ab initio simulations and proton NMR, MRS Symp. Conf. Proc. 1066 A11-02 (2008).
• S. Chakraborty and D. A. Drabold, Static and dynamic properties of a-Si:H with voids, Phys. Rev. B 79 115214 (2009).
• I. Santos, P. Castrillo, W. Windl, D. A. Drabold, L. Pelaz and L. A. Marques, Self Trapping in B-doped a-Si: an intrinsic origin of low acceptor efficiency, Phys. Rev. B 81 033203 (2010).
• D. A. Drabold, Y. Li and B. Cai, Urbach tails of amorphous silicon, Phys. Rev. B 83 045201 (2011).
• Bin Cai and D. A. Drabold, Electronic activity of boron and phosphorous dopants in a-Si and a-Si:H,  MRS Proceedings, 1321, mrss11-1321-a10-01 doi:10.1557/opl.2011.1095
• D. A. Drabold, Expert Opinion: Silicon: The gulf between crystalline and amorphous, Phys. Stat. Solidi Rapid Research Letters 5 359 (2011).
• G. Pfanner, C. Freysoldt, C. Neugebauer, F. Inam, D. A. Drabold, K. Jarolimek, and M.  Zeman, Dangling-bond defect in a-Si:H: Characterization of network and strain effects by first-principles calculation of the EPR parameters, Phys. Rev. B 87 125308 (2013).
• A. Pandey, N. Podraza and D. A. Drabold, Electrical activity of boron and phosphorous in hydrogenated amorphous silicon, Phys. Rev. Applied 2 054005 (2014).
• P. Biswas, R. Atta-Fynn and D. A. Drabold. Microstructure from joint analysis of experimental data and ab initio interactions: hydrogenated amorphous silicon, J. App. Phys. 116 244305 (2014).
• P. Biswas and D. A. Drabold, Correlations between higher-order rings and microvoids in hydrogenated amorphous silicon, MRS Fall 2014 Conf. Proceedings. 
• A. Pandey, P. Biswas and D. A. Drabold, Force enhanced atomic refinement: application to amorphous silica and amorphous silicon, Phys. Rev. B 92 155205 (2015).
• K. Prasai, P. Biswas and D. A. Drabold,Electronically designed amorphous carbon and silicon, Phys. Stat. Sol. A 213 1653 (2016).
• P. Biswas, D. Paudel, R. Atta-Fynn, D. A. Drabold and S. R. Elliott, Morphology of microvoids in hydrogenated amorphous silicon: an ab initio study, Phys Rev Applied 7 024013 (2017).
• A. Pandey, P. Biswas and D. A. Drabold, Realistic inversion of diffraction data for an amorphous  solid: the case of silicon, Phys. Rev B 94 235208 (2016).
• R. Atta-Fynn, D. A. Drabold, S. R. Elliott and P. Biswas, First-principles simulations of vibrational decay and lifetimes in a-Si:H and a-Si:D, Phys Rev B 95 104205 (2017).
• D. Igram, B. Bhattarai, P. Biswas and D. A. Drabold,Large and realistic models of amorphous silicon,  J. Non-Cryst. Sol 492 27 (2018).
• D. Paudel, R. Atta-Fynn, D. A. Drabold, S. R. Elliott and P. Biswas, Small angle x-ray scattering in amorphous silicon, a computational approach, Phys. Rev. B 97 184202 (2018).
• Noam Bernstein, Bishal Bhattarai, Gábor Csányi, David A. Drabold, Stephen R. Elliott, Volker L. Deringer, Quantifying Chemical Structure and Atomic Energies in Amorphous Silicon Networks, Angewandte Chemie (published online 3/5/19).
• V. Deringer, N. Bernstein, G. Csanyi, M. Wilson, D. A. Drabold and S. R. Elliott, Structural transitions in dense disordered silicon from quantum-accurate ultra-large-scale simulations, Nature 589 59 (2021), paper here, Commentary by Paul McMillan (2021).
• J. D. Morrow, C. Ugwumadu, D. A. Drabold, S. R. Elliott, A. L. Goodwin and V. L. Deringer, Understanding defects in amorphous silicon with million-atom simulations and machine learning, Agnew. Chemie e202403842 (2024) “Hot paper”. open access, here.

Chalcogenides

• R. L. Cappelletti, M. Cobb, D. A. Drabold, W. A.Kamitakahara, A neutron scattering and ab initio molecular dynamics study of vibrations in glassy GeSe2, Phys. Rev. B 52 9133 (1995). 
• M. Cobb, D. A. Drabold and R. L. Cappelletti, Ab initio study of the structure, dynamics and electronic states of g-GeSe2, Phys. Rev. B 54 12162 (1996).
• C. Cobb and D. A. Drabold, Ab initio study of liquid GeSe2, Phys. Rev. B 56 3054 (1997)
• X. Zhang and D. A. Drabold, Evidence for valence alternation and a new model of amorphous Se, J. Non. Cryst. Sol. 241 195 (1998).
• X. Zhang and D. A. Drabold, Direct molecular dynamic simulation of light induced structural changes in amorphous selenium, Phys. Rev. Lett. 83 5042 (1999)
• N. Mousseau and D. A. Drabold, Numerical studies of the vibrational isocoordinate rule in chalcogenide glass,  European Physical Journal B 17  667-671 (2000).
• Jun Li and D. A. Drabold, First principles study of glassy arsenic triselenide, Phys. Rev. B 61 11998 (2000)
• D. A. Drabold, S. Nakhmanson and X. Zhang, Electronic structure of amorphous insulators and photo structural effects in chalcogenide glasses, Properties and Applications of Amorphous Materials, M. F. Thorpe and L. Tichy, Eds., NATO Science Series, II. Mathematics, Physics and Chemistry, Vol 9 pp. 221-250 Kluwer (2001)
• X. Zhang and D. A. Drabold, Structural and electronic properties of glassy GeSe2 surfaces, Phys. Rev. B 62 15695 (2000).
• Jun Li and D. A. Drabold, Direct calculation of light induced structural change and diffusive motion in glassy As2Se3, Phys. Rev. Lett . 85 2785 (2000).
• X. Zhang and D. A. Drabold, Simulation of the response of amorphous Se to light, Intl. J. Modern Phys. B 15 3190 (2001).
• Jun Li and D. A. Drabold, Atomistic comparison between stoichiometric and non-stoichiometric glasses: the cases of As2Se3 and As4Se4, Phys. Rev. B 64 104206 (2001).
• G. Chen, H. Jain, S. Khalid, Jun Li,  D. A. Drabold and S. R. Elliott, Study of structural changes in Amorphous As2Se3 by EXAFS under in-situ laser irradiation, Solid State Communications 120  149 (2001).
• Jun Li, D. A. Drabold, S. Krishnaswami, G. Chen and H. Jain, Electronic structure of glassy chalcogenides As2Se3 and AsSe: a joint theoretical and experimental study, Phys. Rev. Lett 88 046803 (2002).
• M. Durandurdu and D. A. Drabold, Simulation of pressure-induced polyamorphism in a chalcogenide glass  GeSe2, Phys. Rev. B 65 104208 (2002).
• G. Chen, H. Jain, M Vlcek, S Khalid, DA Drabold and SR Elliott, Atomistic observation of light-induced vector and scalar effects in a chalcogenide glass , National Synchrotron Light Source Scientific Highlight, NSLS Activity Report (2002).
• D. A. Drabold, Jun Li and De Nyago Tafen, Simulations of AsSe Glasses, J. Phys. Cond. Matt. 15 S1529 (2003).
• G. Chen, H. Jain, M. Vlcek, S. Khalid, J. Li, D. A. Drabold and S. R. Elliott, Observation of light polarization-dependent structural changes in chalcogenide glasses,  App. Phys. Lett. 82 706 (2003).
• S. Blaineau, P. Jund and D. A. Drabold, Physical properties of GeS 2 glass using approximate ab initio molecular dynamics,  Phys Rev B 67 094204 (2002).
• K. Antoine, J. Li, D. A. Drabold and H. Jain, Photoinduced changes in the electronic structure of As2Se3 glass, J. Non-Cryst. Sol. 326 : 248-256 (2003).
• G. Chen, H. Jain, M. Vlcek and D. A. Drabold, Study of light-induced vector changes in the local atomic structure of As-Se glasses by EXAFS, J. Non-Cryst. Sol.   326 : 257-262 (2003)
• D. Tafen and D. A. Drabold, Models of Binary glasses from Models of Tetrahedral Amorphous Semiconductors, Phys. Rev. B 68 165208 (2003).
• D. Tafen and D. A. Drabold, New Models of Binary IV-VI Glasses, Phys. Rev. B 71 054206 (2005).
• D. N. Tafen, D. A. Drabold and M. Mitkova,  Silver transport in Ge x Se 1−x :Ag materials: ab initio simulation of a solid electrolyte, Phys. Rev. B 72 054206 (2005).
• K. Antoine, H. Jain, D. A. Drabold. J. Li, M. Vlcek and A. C. Miller, Photoinduced changes in the electronic structure of As4 Se3 glass, J. Non-Cryst. Sol. 349 162 (2004).
• D. N. Tafen, D. A. Drabold and M. Mitkova, Direct ab initio simulation of silver ion dynamics in chalcogenide glasses, Phys. Stat. Sol. B 242 R55 (2005)
• F. Inam, D. A. Drabold, M. Shatnawi, D. Tafen, P. Chen and S. Billinge, Intermediate phase in GeSe glasses: experiment and simulation,  J. Phys. Cond. Matt. 19 455206 (2007).
• F. Inam and D. A. Drabold, Theoretical study of an amorphous chalcogenide surface. J. Non-Cryst. Sol. 354 2495 (2008)
• P. Biswas and D. A. Drabold, Inverse approach to atomistic modeling: applications to amorphous silicon hydride and germanium diselenide,  J. Non. Cryst. Sol. 354 2697 (2008).
• K. Antoine, H. Jain, M. Vlcek, S. D. Senanayake and D. A. Drabold, Chemical origin of polarization-dependent photoinduced changes in aresenic selenide glass film via in situ synchrotron X-Ray photoelectron spectroscopy, Phys. Rev. B 79 054204 (2009).
• F. Inam, G. Chen, D. N. Tafen and D. A. Drabold,  Competing stoichiometric phases and the intermediate phase in GeSe glasses, Phys Stat Sol B 246 1849 (2009).
• I. Chaudhuri, F. Inam and D. A. Drabold, Ab initio determination of ion traps and the dynamics of silver in silver-doped chalcogenide glass, Phys. Rev. B 79 100201(R) (2009).
• B. Cai, D. A. Drabold and S. R. Elliott, Structural fingerprints of electronic and optical changes in the phase change material Ge2Sb2Te5, Applied Phys. Lett. 97 191908 (2010).
• G. Chen, F. Inam and D. A. Drabold, Structural origin of the intermediate phase in Ge-Se glasses, App. Phys. Lett. 97 131901 (2010).
• B. Prasai and D. A. Drabold,   Ab initio simulation of solid electrolyte glasses, Phys Rev B 83 094202 (2011).
• B. Cai, X. Zhang and D. A. Drabold, Building Block Modeling Technique: Application to ternary chalcogenide glasses, Phys. Rev. B 83 092202 (2011).
• B. Cai, B. Prasai and D. A. Drabold, Atomistic simulation of flash memory materials based on chalcogenide glasses, in: Flash Memory, INTECH, pp 241-262 (2011).
• B. Prasai, G. Chen and D. A. Drabold, Direct ab initio molecular dynamic study of  ultrafast phase change in Ag-alloyed Ge2Sb2Te5, APL 102 041907 (2013)
• B. Prasai, M. E. Kordesch, D. A. Drabold and G. Chen, Atomistic origin of rapid crystallization of Ag-doped GeSbTe alloys: a joint experimental and theoretical study, Phys. Stat. Sol. B 250 1785 (2013).
• A. R. Barik, M. Bapna, D. A. Drabold and K. V. Adarsh, Ultrafast light induced unusually broad transient absorption in the sub-bandgap region of GeSe2 thin film, Scientific Reports 4 3686 (2014).
• K. Prasai and D. A. Drabold, Simulations of silver-doped germanium selenide glasses and their response to radiation, Nanoscale Research Letters 9 594 (2014).
• R. Sharma, K. Prasai, A. R. Barik, D. A. Drabold and K. V. Adarsh, Ultrafast defect dynamics: a new approach for all optical switching employing amorphous Se, AIP Advances, July 2015.
• K. Prasai, G. Chen and D. A. Drabold, Amorphous to amorphous insulator-metal transition in GeSe:Ag glasses, Phys. Rev. Materials 1 015603 (2017)
• D. Igram, H. Castillo and D. A. Drabold, Structure and dynamics of an Ag-doped chalcogenide glass, an ab initio study,  J. Non-Cryst. Sol. 514 1 (2019)..
• R. Thapa, C. Ugwumadu, K. Nepal, D. A. Drabold and M. T. Shatnawi, Ab initio simulation of amorphous GeSe3 and GeSe4, J. Non. Cryst. Sol. 601 121998 (2023)

Carbon and related materials

• D. A. Drabold, O. F. Sankey, R. Wang and S. Klemm, Efficient ab initio molecular dynamics simulations of carbon , Phys. Rev. B 43 5132 (1991).
• G. B. Adams, O. F. Sankey, M. O’Keefe, J. B. Page and D. A. Drabold, Energetics of large fullerenes: balls, tubes and capsules, Science 256 1792 (1992).
• R. B. Phillips, D. A. Drabold, T. Lenosky, G. B. Adams, O. F. Sankey, Electronic Structure of Schwartzite,Phys. Rev. B (Rapid) 46 1941 (1993).
• S. H. Yang, D. A. Drabold and J. B. Adams, Ab initio study of clean and hydrogenated diamond (100) surface, Phys. Rev. B 48 5261 (1993).
• D. A. Drabold, P. A. Fedders, P. Stumm, Structure, dynamics and electronic properties of diamond like amorphous carbon—Comment , Phys. Rev. Lett. 72 2666 (1994) .
• D. A. Drabold, P. Stumm, P. A. Fedders, Theory of diamond-like amorphous carbon, Phys. Rev. B 49 16415 (1994).
• D. R. Alfonso, S. Yang and D. A. Drabold, Ab initio studies of hydrocarbon absorption on stepped diamond surfaces, Phys. Rev. B 50 15369 (1994).
• D. R. Alfonso, D. A. Drabold and S. E. Ulloa, Phonon modes of diamond (100) surfaces from ab initio calculations, Phys. Rev. B 51 1989 (1995).
• P. Stumm and D. A. Drabold, Structural and electronic properties of nitrogen doped fourfold amorphous carbon, Solid State Comm. 93  617 (1995).
• D. A. Drabold, P. Ordejon, J. Dong and R. M. Martin, Spectral properties of large fullerenes: from cluster to crystal , Solid State Comm. 96 833 (1995).
• D. R. Alfonso, D. A. Drabold, S. E. Ulloa, Structural, electronic and vibrational properties of diamond (100), (110) and (111) surfaces from ab initio calculations, Phys. Rev. B 51 14669 (1995).
• J. Dong and D. A. Drabold, Band tail states and the localized to extended transition in amorphous diamond, Phys. Rev. B 54 10284 (1996).
• S. Itoh, P. Ordejon, D. A. Drabold and R. M. Martin, Structure and energetics of giant fullerenes: an order N molecular dynamics study, Phys. Rev. B 53 2132 (1996).
• S. Itoh, P. Ordejon, D. A. Drabold and R. M. Martin, Order-N tight binding molecular dynamics: application to giant fullerenes, Sci. Rep. RITU A41 163 (1996).
• D. R. Alfonso, D. A. Drabold and S. E. Ulloa, Structure of diamond (100) stepped surfaces from ab initio calculations, J. Phys. Cond. Matt. 8  641 (1996).
• H. Roder, R. N. Silver, Jian Jun Dong and D. A. Drabold, The Kernel Polynomial Method for a non orthogonal electronic structure calculation of amorphous diamond, Phys. Rev. B 55 15382 (1997).
• P. Stumm, D. A. Drabold, P. A. Fedders, Defects, doping and conduction mechanisms in nitrogen doped tetrahedral amorphous carbon, J. App. Phys. 81  1289 (1997).
• J. Dong and D. A. Drabold, Ring formation and the structural and electronic properties of tetrahedral amorphous carbon surfaces, Phys. Rev. B 57 15591 (1998).
• V. Kapko, D. A. Drabold and M. F. Thorpe, Electronic structure of a realistic model of amorphous graphene, Phys. Stat. Sol. (b) 247 1197 (2010). 
• Y. Li, F. Inam, A. Kumar, M. F. Thorpe and D. A. Drabold, Pentagonal puckering in a sheet of amorphous graphene, Phys. Stat. Sol. B 248 2082 (2011).
• Y. Li and D. A. Drabold, Symmetry Breaking and low energy conformational fluctuations in amorphous graphene, Phys. Stat. Sol. B 250 1012 (2013).
• Y. Li and D. A. Drabold, Effects of disorder on sp2 bonded carbon, Handbook of Graphene Science, CRC Press (published May, 2016)
• K. Prasai, P. Biswas and D. A. Drabold,Electronically designed amorphous carbon and silicon, Phys. Stat. Sol. A 213 1653 (2016).
• B. Bhattarai, A. Pandey and D. A. Drabold, Amorphous carbon at low densities: an ab initio study, Carbon 115, 532 (2017).
• B. Bhattarai, A. Pandey and D. A. Drabold, Evolution of amorphous carbon across densities, an inferential study, Carbon 131 168 (2018).
• B. Bhattarai, P. Biswas, R. Atta-Fynn and D. A. Drabold, Amorphous graphene: a constituent part of low density amorphous carbon,  Phys. Chem. Chem. Phys. 20 19546 (2018).
• K. Subedi, K. Prasai and D. A. Drabold, Space-projected conductivity and spectral properties of the conduction matrix, in “Form and Function of Disorder”, Physica Status Solidi B 2000438 (2020). https://doi.org/10.1002/pssb.202000438
• R. Thapa, C. Ugwumadu, K. Nepal, J. Trembly and D. A. Drabold, Ab initio simulation of amorphous graphite, Phys Rev Lett 128 236402 (2022).
• C. Ugwumadu, K. Nepal, R. Thapa, Y. Lee, Y. Al Majali, J. Trembly and D. A. Drabold, Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential (Open Access) (pdf here) Carbon Trends 10 100239 (2023).
• C. Ugwumadu, K. Nepal, R. Thapa and D. A. Drabold, Atomistic nature of amorphous graphite, Physics and Chemistry of Glasses: European Journal of Glass Science and Technology Part B 64 16 (2023).
• C. Ugwumadu, R. Thapa, Y. Al-Majali, J. Trembly and D. A. Drabold, Formation of amorphous multi-walled carbon nanotubes from random initial configurations Physica Status Solidi B 260 2200527 (2023), (pdf here).
• K. Subedi, K. Nepal, C. Ugwumadu, K. Kappagantula and D. A. Drabold, Electronic transport in copper graphene composites, Applied Physics Letters 122 031903 (2023).
• C. Ugwumadu, R. Thapa, K. Nepal, A. Gautam, Y. Al-Majali, T. Trembly and D. A. Drabold, Self-assembly and the properties of micro-mesoporous carbon, J. Chemical Theory and Computation, Online 20 June, 2023.
• L. Veley, C. Ugwumadu, J. Trembly, D. A. Drabold and Y. Al-Majali, Fused deposition modeling of sustainable coal polymer composites: study of processing, mechanical performance and atomistic matrix-filler interaction, ACS Applied Polymer Materials, Online 2 Nov, 2023.
• C. Ugwumadu, R. Olson III, N. L. Smith, K. Nepal, Y. Al-Majali, J. Trembly and D. A. Drabold, Computer Simulation of Carbonization and Graphitization of Coal, IOP Nanotechnology 35 095703 (2024) open access here.
• K. Nepal, C. Ugwumadu, A. Gautam, K. Kappagantula and D. A. Drabold, Electronic conductivity in metal-graphene composites: the role of disordered carbon structures, defects and impurities, J. Phys. Materials 7 025003 (2024) pdf here.
• K. Nepal. C. Ugwumadu, K. N. Subedi, K. Kappagantula and D. A. Drabold, Physical origin of enhanced electrical conduction in aluminum-graphene composites, Applied Physics Letters 124, 091902 (2024).
• C. Ugwumadu, D. A. Drabold, N. L. Smith, R. Olson III, J. Trembly, E. Shereda, Y. Al-Majali, The structure of Appalachian Coal: experiments and ab initio modeling, Carbon 225 119086 (2024). (open access here)
• C. Ugwumadu, W. Downs, C. O’Brien, R. Thapa, R. Olson III, M. Ali, J. Trembly, Y. Al-Majali and D. A. Drabold, Atomistic-to-Continuum Modeling of Carbon Foam: A New Approach to Finite Element Simulation, Carbon (Online 2 August, 2024). Open access here.

Nitrides and Oxides (including silica)

• P. Stumm and D. A. Drabold, Can Amorphous GaN serve as a useful electronic material?, Phys. Rev. Lett. 79 677 (1997).
• H. Chen, K. Chen, D. A. Drabold and M. E. Kordesch, Bandgap engineering in amorphous AlGaN alloys: Experiments and ab initio calculations, App. Phys. Lett. 77 1117-1119 (2000).
• A. Demkov, X. Zhang and D. A. Drabold, First principles simulation and current-voltage characteristic of atomistic metal-oxide-semiconductor structures, Phys. Rev. B 64 125306 (2001).
• K. Chen and D. A. Drabold, First principles molecular dynamics study of amorphous AlxGa1-x N alloys, J. App. Phys. 91  9743 (2002).
• D. Tafen and D. A. Drabold, Models of Binary glasses from Models of Tetrahedral Amorphous Semiconductors, Phys. Rev. B 68 165208 (2003).
• D. Tafen and D. A. Drabold, New Models of Binary IV-VI Glasses, Phys. Rev. B 71 054206 (2005).
• B. Cai and D. A. Drabold, Ab initio models of amorphous InN, Phys. Rev. B 79 195204 (2009).
• B. Cai and D. A. Drabold, The properties of amorphous GaN from ab initio simulation, Phys. Rev. B 84 075216 (2011).
• B. Prasai, B. Cai, D. A. Drabold, M. K. Underwood and J. P. Lewis, Ab initio calculation of structural and electronic properties of amorphous TiO2, MS&T-11 Conf. Proceedings  (6/2011).
• M. Zeleny, J. Hegedus, A. S. Foster, D. A. Drabold, S. R. Elliott, R. M. Niemenen, Ab initio study of Cu diffusion in alpha cristobalite, New J. Phys. 14 113029 (2012).
• B. Prasai, K. Underwood, B. Cai, J. P. Lewis and D. A. Drabold, First principles studies of amorphous TiO2,J. Materials Science 47 7515 (2012).
• B. J. Haycock, F. Lander, M. Rice, B. Prasai, K. Prasai, D. A. Drabold and J. P. Lewis, High throughput evaluation of potential of N doping of amorphous TiO2: a cheaper photocatalyst, Phys. Stat. Sol B 251 1225 (2014).
• B. Bhattarai and D. A. Drabold, Vibrations in amorphous silica, J. Non. Cryst. Sol. 439 6 (2016).
• A. Pandey, H. Scherich and D. A. Drabold, Models of Amorphous ZnO, J. Non. Cryst. Sol. 455 98 (2017).
• Y. Alajerami, K. Cimatu, G. Chen and D. A. Drabold, Radiation shielding properties of Bismuth Borate glasses doped with Cadmium Oxide, Ceramics International 46 12718 (2020)
• R. Thapa, B. Bhattarai, M. N. Kozicki, K. N. Subedi and D. A. Drabold, Structure and charge transport of amorphous Cu-doped tantalum pentoxide: an ab initio study,  Phys. Rev. Materials 4 064603 (2020).
• K. Subedi, V. Botu and D. A. Drabold, Atomistic properties of sodium silicate glasses obtained from the building block method, Phys. Rev. B 103 134202 (2021).
• Y.S. Alajerami, D. A. Drabold, Rajendra Thapa, M.I. Sayyed, M.H.A. Mhareb, Physical, structural, optical and Gamma-ray shielding properties of Na2O-CdO-Bi2O3-B2O3 glasses, Intl. J. Applied Glass Science 00 1 (2020), https://doi.org/10.1111/ijag.15859.
• R. Thapa, K. Prasai, R. Bassiri, M. Fejer and D. A. Drabold, Realistic computer models of amorphous ZrO2:Ta2O5: structural, optical and vibrational properties, Phys. Rev. B 105 224207 (2022).
• C. Ugwumadu, K. N. Subedi, R. Thapa, M. N. Kozicki and D. A. Drabold, Structure, Structure, vibrations and electronic transport in silicon suboxides; application to Physical Unclonable Functions, J. Non. Cryst. Sol. X 18, 100179 (2023).
• C. Ugwumadu, I. Olaniyan, H. K. Jeong and D. A. Drabold, Improved Photocatalytic Performance via Air-Plasma Modification of Titanium Dioxide: Insights from Experimental and Simulation investigation. Materialwiss. Werkstofftech. 55 406 (2024). open access: here.

Metallic Glasses

• R. Atta-Fynn, D. A. Drabold, P. Biswas, First principles modeling of the structural, electronic and vibrational properties of Pd(40)Ni(40)P(20) bulk metallic glasses, JNCS-X  1 100004 (2019).
• B. Bhattarai, R. Thapa and D. A. Drabold, Ab initio inversion of structure and the lattice dynamics of a metallic glass: the case of Pd40Ni40P20, Modeling and Simulation in Materials Science and Engineering 27 075002 (2019).
• R. Thapa, B. Bhattarai. K. Subedi and D. A. Drabold, Force Enhanced Atomic Refinement modeing of the metallic glass Cu46Zr46Al8, “Form and Function of Disorder”, Physica Status Solidi b (Jan. 2021, https://doi.org/10.1002/pssb.202000415).