Publications of David A. Drabold, newest first. The number in parentheses at the start of each entry is its number in the original list. Google Scholar profile here.
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2026
(278) A. Gautam, C. Ugwumadu, L. A. M. Rosset, R. M. Tutchton and D. A. Drabold, Lattice dynamics of disordered phases of silicon and spatially resolved computations of thermal conductivity, Submitted to JNCS (September, 2026).
(277) K. Prasai, K. Lee, R. Bassiri, A. Davenport, D. A. Drabold, M. M. Fejer. A. Markosyan, C. S. Menoni and S. Tait, Intrinsic defects in amorphous optical coatings of TiO2-doped GeO2 for Gravitational Wave Detectors, Submitted to PRL (August, 2026).
(276) C. Ugwumadu, D. A. Drabold and R. M. Tutchton, Real-space mapping of electronic conductivity in complex materials, Submitted to PRM (7 July, 2026).
(275) L. A. M. Rosset, C. Ugwumadu, S. R. Elliott, D. A. Drabold and V. Deringer, A defect-free model of amorphous silicon with pristine electronic structure, Phys. Rev. B (open access) (Accepted Aug, 2026).
(274) R. Hussein, C. Ugwumadu, K. Nepal, R. M. Tutchton, K. Kappagantula and D. A. Drabold, Temperature dependence of electronic conductivity from ab initio thermal simulation, J. Non-crystalline Solids (Published 5 April, 2026).
(273) C. Ugwumadu, D. A. Drabold and R. Tutchton, Seamlessly joining length scales: From Atomistic Thermal Graphs to Anisotropic Continuum Conductivity, “Editors Suggestion”, Phys Rev Materials 10 053804, 2026), Open Access here.
2025
(272) K. Nepal, A. Gautam, R. Hussein, K. Konstantinou, S. R. Elliott, C. Ugwumadu and D. A. Drabold, Electronic and thermal properties of the phase-change memory material, Ge2Sb2Te5, and results from spatially resolved transport calculations. Solid State Sciences 173 108182 (Online 15 Dec, 2025).
(271) K. Nepal, R. Hussein, Y. Al-Majali and D. A. Drabold, Electronic conduction in copper-graphene composites with functional impurities, J. Chem. Phys. 163, 124701 (2025).
(270) C. Ugwumadu, A. Gautam, Y. Lee and D. A. Drabold, Mapping thermal conductivity at the atomic scale: a step toward the thermal design of materials, Physica Status Solidi b (Open Access, Online 8 Sept 2025). Notebook-lm summary here.
(269) C. Ugwumadu, D. A. Drabold and R. Tutchton, Effects of galactic irradiation on thermal and electronic transport in Tungsten, Open access here, Physica Status Solidi b 2500109, 2025, Supplementary Material here.
(268) K. Nepal, A. Gautam, C. Ugwumadu and D. A. Drabold, New models of clean and hydrogenated amorphous silicon surfaces, J. Non. Cryst. Sol. 660 123517 (2025), open access here.
(265) C. Ugwumadu, J. Taberez, D. A. Drabold and A. Pandey, PowerModel-AI: A First On-the-fly Machine-Learning Predictor for AC Power Flow Solutions, Energies 18 1968 (2025). Open access here.
(263) K. Nepal, C. Ugwumadu, F. Kraft, Y. Al-Majali and D. A. Drabold, The effects of crystal orientation and common coal impurities on electronic conductivity in copper-carbon composites, Carbon 231 119711 (2025), Open Access here.
(262) L. Rosset, D. A. Drabold and V. Deringer, Signatures of paracrystallinity in amorphous silicon, Supplementary material here, Nature Comm 16 2360 (2025).
2024
(267) D. A. Drabold, V. Ramakrishnan and S. Werner, Ronald L. Cappelletti, Physics Today, Nov. 2024. Online here.
(266) A. Gautam, Y. Lee, C. Ugwumadu, K. Nepal, S. Nakhmanson and D. A. Drabold, Site-projected Thermal Conductivity: Application to Defects, Interfaces and Homogeneously Disordered Materials, Phys. Stat. Sol. RRL 2400306 (2024). Open Access here.
(264) D. A. Drabold, A DNA Conjecture on the parentage of Joseph Ames of Franklin and Bradford, Maine, Unpublished (2024). See also draboldpapai.org
(261) 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 229 119506 (2024). Open access here.
(260) 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)
(259) 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).
(258) 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.
(257) 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.
(256) 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, Angew. Chemie 63 e202403842 (2024) “Hot paper”. open access, here.
(255) 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.
(253) 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 20, 4 1753-1762 (2024).
2023
(254) 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.
(252) K. Subedi, K. Nepal, C. Ugwumadu, K. Kappagantula and D. A. Drabold, Electronic transport in copper graphene composites, Applied Physics Letters 122 031903 (2023).
(251) 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).
(250) 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).
(249) 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 here) Carbon Trends 10 100239 (2023).
(248) C. Ugwumadu, K. N. Subedi, R. Thapa, M. N. Kozicki and D. A. Drabold, Structure, vibrations and electronic transport in silicon suboxides; application to Physical Unclonable Functions, J. Non. Cryst. Sol. X 18, 100179 (2023).
(247) 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).
2022
(246) R. Thapa, C. Ugwumadu, K. Nepal, J. Trembly and D. A. Drabold, Ab initio simulation of amorphous graphite, Phys Rev Lett 128 236402 (2022).
(245) K. N. Subedi, K. Kappagantula, F. Kraft, A. Nittala, and D. A. Drabold, Electrical conduction processes in aluminum: defects and phonons, Phys. Rev. B 105 104114 (2022).
(244) 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).
(242) R. Thapa and D. A. Drabold, Ab initio simulations of amorphous materials in Atomistic Computer Simulations of Glasses, Methodologies and Applications, Ed. by J. Du and A. Cormack, Wiley (2022)
2021
(243) P. Biswas. G. Chen, S. Nakhmanson Jianjun Dong and D. A. Drabold, The Form and Function of Disorder, Festschrift, Phys. Stat. Sol. B (2021) (cover by K. Biswas) and introduction to the collection.
(240) 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).
(237) R. Thapa, B. Bhattarai, K. Subedi and D. A. Drabold, Force Enhanced Atomic Refinement modeling of the metallic glass Cu46Zr46Al8, “Form and Function of Disorder”, Physica Status Solidi b (Jan. 2021, https://doi.org/10.1002/pssb.202000415).
(232) 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).
(226) K. Subedi, K. Prasai and D. A. Drabold, Theory of electronic conduction in conducting bridge memory materials in Amorphous Chalcogenides, Ed. by K. Shimakawa and A. Kolobov, World Scientific Press, Materials And Energy, Vol 15, pp 79-106, (2021).
2020
(241) 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.
(239a) A. A. Demkov, D. A. Drabold and S. Lindsay, Otto F. Sankey, Physics Today, Online here.
(239) Y. Alajerami et al. Investigation of Gamma radiation shielding properties of cadmium bismuth borate glass experimentally, XCOM program and MCNP5 code, “Form and Function of Disorder”, Physica Status Solidi b ( https://doi.org/10.1002/pssb.202000417, Published Nov. 2020).
(238) 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
(236) D. A. Drabold, The ancestry of Leona Mae Harris (Google Books, 2020) website here, pdf here, see also draboldpapai.org.
(235) 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).
(234) Yasser Alajerami, David Drabold, Mohamed Mhareb, Katherine Lesslee, Gang Chen, and Kashi Subedi, Physical, Structural and Shielding properties of Cadmium Bismuth Borate-Based glasses, J. App. Physics 127 175102 (2020).
(233) 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)
(228) M. Leiter, B. E. Steiner and D. A. Drabold, “Son of Amey”: an index annotation identifies the mother of Captain Abraham Tourtellott of Rhode Island and Maine. American Genealogist 91, 91 (2020). See also here.
2019
(231) K. Subedi, K. Prasai, M. N. Kozicki, and D. A. Drabold, Structural origins of electronic conduction in amorphous copper-doped alumina, Phys. Rev. Materials 3 065605 (2019).
(230) 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).
(229) K. Prasai et al. High precision detection of change in intermediate range order of amorphous zirconia-doped tantala thin films due to annealing, Phys. Rev. Lett. 123 045501 (2019).
(227) 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).
(225) 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)..
(224) 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).
(222) D. K. Limbu, M. U. Madeuke, R. Atta-Fynn, D. A. Drabold and P. Biswas, Ab initio density functional studies of 13-atom Cu and Ag clusters, J. Phys. Conf. Series 1252 012009 (2019).
(221) D. Paudel, R. Atta-Fynn, D. A. Drabold and P. Biswas, Effect of low temperature annealing on void related microstructure a computational study, J. Phys. Conf. Series 1252 012005 (2019).
2018
(223) D. K. Limbu, R. Atta-Fynn, D. A. Drabold, S. R. Elliott and P. Biswas, Atomistic modeling of disordered solids: an information-driven inverse approach, Phys. Rev. Materials 2 115602 (2018).
(220) 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).
(219) 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).
(218) K. Prasai, P. Biswas, K. Subedi, K. Ferris and D. A. Drabold, Spatial projection of electronic conductivity, the example of conducting bridge computer memory, PSS Rapid Research Letters, https://doi.org/10.1002/pssr.201800238
(217) D. Igram, B. Bhattarai, P. Biswas and D. A. Drabold, Large and realistic models of amorphous silicon, J. Non-Cryst. Sol 492 27 (2018).
(216) B. Bhattarai, A. Pandey and D. A. Drabold, Evolution of amorphous carbon across densities, an inferential study, Carbon 131 168 (2018).
2017
(215) D. K. Limbu, R. Atta-Fynn, D. A. Drabold, S. R. Elliott and P. Biswas, Structural properties of transition metal clusters via force-biased Monte Carlo and ab initio calculations: a comparative study, Phys Rev B 96 174208 (2017).
(214) M. Sajadi, B. Bhattarai, D. A. Drabold, M. F. Thorpe and M. Wilson, Refining Glass Structure, Phys Rev B 96 201405(R) (2017).
(213) K. Prasai, G. Chen and D. A. Drabold, Amorphous to amorphous insulator-metal transition in GeSe:Ag glasses, Phys. Rev. Materials 1 015603 (2017)
(212) 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).
(211) B. Bhattarai, A. Pandey and D. A. Drabold, Amorphous carbon at low densities: an ab initio study, Carbon 115, 532 (2017).
(209) 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).
(207) A. Pandey, H. Scherich and D. A. Drabold, Models of Amorphous ZnO, J. Non. Cryst. Sol. 455 98 (2017).
2016
(210) 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).
(208) D. A. Drabold, Computational design of amorphous materials, European Phase Change and Ovonics Symposium Proceedings, Trinity College, Cambridge Sep. 2016.
(206) A. Pandey, P. Biswas and D. A. Drabold, Inversion of diffraction data for amorphous materials, Scientific Reports, 6 33731 (2016).
(205) K. Prasai, P. Biswas and D. A. Drabold.Electrons and Phonons in Amorphous Semiconductors, invited Topical Review in: Semicon. Sci. Tech. 31 073002 (2016).
(204) K. Prasai, P. Biswas and D. A. Drabold, Electronically designed amorphous carbon and silicon, Phys. Stat. Sol. A 213 1653 (2016).
(203) B. Bhattarai and D. A. Drabold, Vibrations in amorphous silica, J. Non. Cryst. Sol. 439 6 (2016).
(194) Y. Li and D. A. Drabold, Effects of disorder on sp2 bonded carbon, Handbook of Graphene Science, CRC Press (published May, 2016)
2015
(202) B. Prasai and D. A. Drabold Transition metals in Phase Change Memory Materials: Impact upon Crystallization, in Molecular Dynamics Simulations of Disordered Materials, Edited by Carlo Massobrio et al., Springer Series in Materials Science Vol 215, p 511 (2015).
(201) 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).
(200) K. Prasai, P. Biswas and D. A. Drabold, Sculpting the band gap, a computational approach, Scientific Reports, 5 15522 (2015).
(197) 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.
(193) Y. Li and D. A. Drabold, Electronic signatures of Topological Disorder in Amorphous Graphene, Institution of Engineering and Technology, circuits, devices and systems, IET Circuits, Devices and Systems 9 13 (2015).
2014
(199)P. Biswas and D. A. Drabold, Correlations between higher-order rings and microvoids in hydrogenated amorphous silicon, MRS Fall 2014 Conf. Proceedings.
(198)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).
(196) K. Prasai and D. A. Drabold, Simulations of silver-doped germanium selenide glasses and their response to radiation, Nanoscale Research Letters 9 594 (2014).
(195) A. Pandey, N. Podraza and D. A. Drabold, Electrical activity of boron and phosphorous in hydrogenated amorphous silicon, Phys. Rev. Applied 2 054005 (2014).
(192) 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).
(191) 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).
2013
(190) 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).
(189) D. A. Drabold and E. A. Davis, Honoring S. R. Elliott, Phys. Stat. Sol. B 250 923 (2013).
(188)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).
(187)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)
(186)Y. Li and D. A. Drabold, Symmetry Breaking and low energy conformational fluctuations in amorphous graphene, Phys. Stat. Sol. B 250 1012 (2013).
(185)M. Zhang and D. A. Drabold, Radiation fields for nanoscale systems, Phys. Stat. Sol. B 250 1052 (2013).
2012
(184)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).
(183)M. Zhang and D. A. Drabold, Approximate theory of temperature coefficient of resistivity and conductivity for amorphous semiconductors, Phys. Rev. B 85 125135 (2012)
(182)M. Zhang and D. A. Drabold, Temperature coefficient of resistivity in amorphous semiconductors, EPL 98 17005 (2012).
(179)M. Zeleny, J. Hegedus, A. S. Foster, D. A. Drabold, S. R. Elliott, R. M. Nieminen, Ab initio study of Cu diffusion in alpha cristobalite, New J. Phys. 14 113029 (2012).
2011
(181)D. A. Drabold, Expert Opinion: Silicon: The gulf between crystalline and amorphous, Phys. Stat. Solidi Rapid Research Letters 5 359 (2011).
(180)D. A. Drabold, A. Demkov, J. P. Lewis, J. Ortega, W. Windl and S. Lindsay, Dedication (Festschrift honoring O. F. Sankey), Phys. Stat. Sol. B 248 1987 (2011).
(178)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).
(177a)D. A. Drabold, A. A. Demkov, J. Lewis, J. Ortega, W. Windl and S. Lindsay, Dedication [to O. F. Sankey] Phys. Stat. Solidi B, online here.
(177)J. P. Lewis, P. Jelínek, J. Ortega, A. A. Demkov, D. G. Trabada, B. Haycock, H. Wang, G. B. Adams, J. K. Tomfohr, E. Abad, H. Wang, and D. A. Drabold, Advances and applications of the FIREBALL ab initio tight binding method, Phys. Stat. Sol. B 248 1989 (2011).
(176)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
(175)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).
(174)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).
(173)B. Cai and D. A. Drabold, The properties of amorphous GaN from ab initio simulation, Phys. Rev. B 84 075216 (2011).
(172)F. Inam, J. P. Lewis and D. A. Drabold, Hidden Structure in Amorphous Solids, Phys. Stat. Sol. Best of 2010, p S69-S74 (Special re-issue of #158 above).
(171)M. Zhang and D. A. Drabold, The work done by an external electromagnetic field, J. Phys. Cond. Matter 23 085801 (2011).
(170)B. Cai, X. Zhang and D. A. Drabold, Building Block Modeling Technique: Application to ternary chalcogenide glasses, Phys. Rev. B 83 092202 (2011).
(169) B. Prasai and D. A. Drabold, Ab initio simulation of solid electrolyte glasses, Phys Rev B 83 094202 (2011).
(168)M. Zhang and D. A. Drabold, Transport calculations in complex materials: a comparison of the Kubo formula, the Kubo-Greenwood formula and the microscopic response method, Phys Rev E 83 012103 (2011).
(166)B. Cai, A. L. Goodwin and D. A. Drabold, Novel structural modeling techniques for amorphous materials, Modeling and Simulation in Materials Science and Engineering 19 035010 (2011).
(164)D. A. Drabold, Y. Li and B. Cai, Urbach tails of amorphous silicon, Phys. Rev. B 83 045201 (2011).
(163)M. Zhang and D. A. Drabold, Theory of charge carrier transport in systems with static and thermal disorder, Phys. Stat. Sol. B 248 2015 (2011).
2010
(167)G. Chen, F. Inam and D. A. Drabold, Structural origin of the intermediate phase in Ge-Se glasses, App. Phys. Lett. 97 131901 (2010).
(165)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).
(162)M. Zhang and D. A. Drabold, Alternative approach to computing transport coefficients: application to conductivity and Hall coefficient of hydrogenated amorphous silicon, Phys. Rev. Lett. 105 186602 (2010).
(161)M. Cliffe, M. T. Dove, D. A. Drabold and A. L. Goodwin, Structure determination of disordered materials from diffraction data, Phys. Rev. Lett. 104 125501 (2010). Viewpoint in Physics by Simon Billinge here.
(160)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).
(159)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).
(158)F. Inam, J. P. Lewis and D. A. Drabold, Hidden structure in amorphous solids, Phys. Stat. Sol. a 207 599 (2010).
(157)M. Zhang and D. A. Drabold, Phonon-driven transport in amorphous semiconductors: transition probabilities, Eur. Phys. J B 77 7 (2010).
(156)M. Zhang and D. A. Drabold, Electrical conductivity calculations: the role of degenerate and resonant electron states, Phys. Rev. B 81 085210 (2010).
(154)D. A. Drabold, DISCUS: An olympian toolkit for structural modeling, Book review in Computing in Science and Engineering, May 2010 p7
2009
(155)B. Cai and D. A. Drabold, Ab initio models of amorphous InN, Phys. Rev. B 79 195204 (2009).
(153)S. Chakraborty and D. A. Drabold, Static and dynamic properties of a-Si:H with voids, Phys. Rev. B 79 115214 (2009).
(152)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).
(151)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).
(150)P. Biswas, D. N. Tafen, F. Inam, B. Cai and D. A. Drabold, Materials modeling by design: application to amorphous solids, J. Phys. Cond. Matter 21 084207 (2009).
(149)K. Antoine, H. Jain, M. Vlcek, S. D. Senanayake and D. A. Drabold, Chemical origin of polarization-dependent photoinduced changes in arsenic selenide glass film via in situ synchrotron X-Ray photoelectron spectroscopy, Phys. Rev. B 79 054204 (2009).
(148)F. Inam, G. Chen, D. N. Tafen and D. A. Drabold, Intermediate Phase in GeSe glasses, a joint experimental and theoretical study, in Rigidity and Boolchand Intermediate Phases in nanomaterials, INOE, Bucharest (2009).
(147)D. A. Drabold, Invited Colloquium Paper: Topics in the theory of amorphous materials, European Physical Journal B 68 1 (2009).
2008
(146)M. Zhang, Y. Pan, F. Inam and D. A. Drabold, A semi-quantitative scattering theory of amorphous materials, Phys. Rev B 78 195208 (2008).
(145)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).
(144)Y. Pan, F. Inam, M. Zhang and D. A. Drabold, Atomistic origin of Urbach tails in amorphous silicon, Phys. Rev. Lett. 100 206403 (2008).
(143)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).
(141)Y. Pan, M. Zhang and D. A. Drabold, Topological and topological-electronic correlations in amorphous Si, J. Non. Cryst. Sol. 354 3480 (2008)
(140)F. Inam and D. A. Drabold, Theoretical study of an amorphous chalcogenide surface. J. Non-Cryst. Sol. 354 2495 (2008)
(139)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).
(138)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).
2007
(142)J. R. Abelson, D. A. Drabold, S. R. Elliott, P. M. Voyles, Proceedings of the International Conference on Nanoscale Order in Amorphous and Partially Ordered Solids, Trinity College, Cambridge, UK, July 9-11, 2007. J. Phys. Cond. Matt. 19 450301 (2007).
(137)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).
(136)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)
(135)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)
(134)P. Biswas, R. Atta-Fynn and D. A. Drabold, Experimentally constrained molecular relaxation: the case of a-Si, Phys. Rev. B 76 125210 (2007).
(133)T. A. Abtew, F. Inam and D. A. Drabold, Thermally stimulated H diffusion and emission in hydrogenated amorphous silicon, Europhys. Lett. 79 36001 (2007).
(131)T. A. Abtew and D. A. Drabold, First principles molecular dynamics study of amorphous SiGe alloys , Phys. Rev. B 75 045201 (2007)
2006
(132)T. A. Abtew and D. A. Drabold, Light-induced structural changes in hydrogenated amorphous silicon, J. Optoelectron. Adv. Mater. 8 1979 (2006).
(130) D. A. Drabold and S. K. Estreicher, Theory of Defects in Semiconductors, Edited by D. A. Drabold and S. K. Estreicher, Topics in Applied Physics 104 , Springer (2006).
(129) D. A. Drabold and T. A. Abtew: Defects in amorphous semiconductors: amorphous silicon, Edited by D. A. Drabold and S. K. Estreicher, Springer-Verlag (2006).
(128)D. A. Drabold and S. K. Estreicher: Defect theory, an armchair history, in Theory of Defects in Semiconductors, Edited by D. A. Drabold and S. K. Estreicher, Springer-Verlag (2006).
(127) 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).
(126)T. Abtew and D. A. Drabold, Simulation of light-induced changes in hydrogenated amorphous silicon, J. Phys Cond. Matt. 18 L1 (2006).
2005
(125)D. A. Drabold, Review of Advances in Amorphous Semiconductors by Singh and Shimakawa, MRS Bulletin 30 616 (Aug 2005).
(124)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)
(122) 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).
(121)K. Bandyopadhyay, A. K. Bhattacharya, Parthapratim Biswas, D. A. Drabold, Maximum Entropy and the Problem of Moments: a Stable Algorithm, Phys Rev E 71 057701 (2005).
(120)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).
(116) P. Biswas, D. Tafen and D. A. Drabold, Experimentally Constrained Molecular Relaxation: The Case of GeSe2, Phys Rev B 71 054204 (2005).
(115)D. Tafen and D. A. Drabold, New Models of Binary IV-VI Glasses, Phys. Rev. B 71 054206 (2005).
(114)J. J. Ludlam, S. N. Taraskin, S. R. Elliott and D. A. Drabold, Universal features of eigenstates in disordered systems, J. Phys. Cond. Matter 17 L321 (2005).
2004
(123)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).
(119) T. Abtew, P. Ordejon and D. A. Drabold, Thermally driven hopping and electron transport in amorphous materials from density functional calculations, J. Phys. Cond. Matter 16 S5289 (2004).
(118) P. Biswas, D. N. Tafen, R. Atta-Fynn and D. A. Drabold, Inclusion of experimental information in first principles modeling of materials, J. Phys. Cond. Matter 16 S5173 (2004).
(117a) D. A. Drabold and N. Mousseau, Michael F. Thorpe, J. Phys. Cond. Matt. 16 (2004), online here.
(117) D. A. Drabold, P. Biswas, D. Tafen and R. Atta-Fynn, Recent developments in computer modeling of amorphous materials (in Nanocrystalline Materials for optoelectronics, M. Popescu, Ed, INOE, Bucharest, 2004).
(113) R. Atta-Fynn, P. Biswas and D. A. Drabold, The electron-phonon coupling is large for localized states, Phys. Rev. B 69 245204 (2004).
(112)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).
(111) 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).
2003
(110)D. Tafen and D. A. Drabold, Models of Binary glasses from Models of Tetrahedral Amorphous Semiconductors, Phys. Rev. B 68 165208 (2003).
(109)D. A. Drabold, Xiaodong Zhang and Jun Li, in A. Kolobov, Ed .Photo-induced metastability in amorphous semiconductors, Wiley-VCH, Berlin, pp 260-276 (2003).
(108)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)
(107)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).
(106) 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).
(105)M. Durandurdu and D. A. Drabold, A theoretical investigation of amorphization and crystallization in silicon phases, Phys. Rev. B 67 212101 (2003)
(104)M. Yu, C. S. Jayanthi, D. A. Drabold and S.-Y. Wu, Enhanced Radiative Transition in Si-Ge nanoclusters, Phys. Rev. B 68 035404 (2003).
(102) 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).
(100) D. A. Drabold, Jun Li and De Nyago Tafen, Simulations of AsSe Glasses, J. Phys. Cond. Matt. 15 S1529 (2003).
2002
(103) 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).
(101) D. A. Drabold, Approximate ab initio Simulations of amorphous silicon and glassy chalcogenides, Current Opinion in Solid State and Materials Science 5 509 (2002).
(99)M. Durandurdu and D. A. Drabold, Pressure-induced structural phase transition of paracrystalline silicon, Phys Rev B 66 205204 (2002).
(98)S. N. Taraskin, P. A. Fry, D. A. Drabold and S. R. Elliott, Spatial decay of the single-particle density matrix in metals: analytic results in two dimensionsPhys. Rev. B 66 233101 (2002).
(97) 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).
(96) M. Durandurdu and D. A. Drabold, Ab initio simulation of pressure-induced low-energy excitations in amorphous silicon, Phys. Rev. B 66 155205 (2002)
(95) 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).
(94) Jun Li and D. A. Drabold, Atomistic simulation of the finite-temperature Anderson localization problem, Phys. Stat. Sol. 233 10 (2002).
(93) Murat Durandurdu and D. A. Drabold, First order pressure-induced polyamorphism in germanium, Phys. Rev. B 66 041201R (2002)
(92) M. Durandurdu and D. A. Drabold, Ab initio simulation of high pressure phases of GaAs, Phys. Rev. B 66 045209 (2002).
(91) K. Chen and D. A. Drabold, First principles molecular dynamics study of amorphous AlxGa1-x N alloys, J. App. Phys. 91 9743 (2002).
(90)S. D. Mahanti and D. A. Drabold, Defects in amorphous semiconductors , in Survey of Semiconductor Physics: Electrons and other particles in semiconductors, Vol I , K. Boer editor, pp 867-878 Wiley (2002); K. Kreher and D. A. Drabold, Optical absorption of disordered lattices, ibid . 845-854
(89) S. N. Taraskin, D. A. Drabold and S. R. Elliott, Spatial decay of the single-particle density matrix in insulators: analytic results in two and three dimensions, Phys. Rev. Lett. 88 196405 (2002).
(88) S. Nakhmanson, N. Mousseau and D. A. Drabold, Comment on Boson peak in amorphous silicon: A numerical study, Phys. Rev. B 66 087201 (2002).
(87) M. Durandurdu and D. A. Drabold, Simulation of pressure-induced polyamorphism in a chalcogenide glass GeSe2, Phys. Rev. B 65 104208 (2002).
(86)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).
2001
(85) M. Yu, C. Jayanthi, D. A. Drabold, and S. Y. Wu, Strain relaxation mechanisms and local structural changes in SiGe alloys, Phys. Rev. B 64 165205 (2001).
(84)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).
(83) 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).
(82) S. Nakhmanson, P. Voyles, N. Mousseau, G. Barkema and D. A. Drabold, Realistic models of paracrystalline Si, Phys. Rev. B 63 235207 (2001).
(81) 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).
(80) 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).
(79) X. Zhang and D. A. Drabold, Properties of the density matrix from realistic calculations, Phys. Rev. B 63 233109 (2001).
(78)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).
(77) 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).
(76)X. Zhang and D. A. Drabold, Simulation of the response of amorphous Se to light, Intl. J. Modern Phys. B 15 3190 (2001).
(71) 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)
2000
(75) 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).
(74)M. Durandurdu, D. A. Drabold and N. Mousseau, Approximate ab initio calculations of electronic structure of amorphous Si, Phys. Rev. B 62 15307 (2000).
(73) X. Zhang and D. A. Drabold, Structural and electronic properties of glassy GeSe2 surfaces, Phys. Rev. B 62 15695 (2000).
(72) 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).
(70) Jun Li and D. A. Drabold, First principles study of glassy arsenic triselenide, Phys. Rev. B 61 11998 (2000).
(69) N. Mousseau and D. A. Drabold, Numerical studies of the vibrational isocoordinate rule in chalcogenide glass, European Physical Journal B 17 667-671 (2000).
(68) 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).
(67) S. Nakhmanson and D. A. Drabold, Computer Simulation of low energy excitations from voids in amorphous Si, J. Non. Cryst. Sol. 266 156 (2000).
(66) D. A. Drabold, Anderson transition and thermal effects on electron states in amorphous Si, J. Non. Cryst. Sol. 266, 211 (2000).
(65) U. Stephan, R. M. Martin and D. A. Drabold, Extended range computation of Wannier functions in amorphous semiconductors, Phys. Rev. B 62 6885 (2000).
(64)D. A. Drabold, Molecular Dynamic simulations of network glasses in “Insulating and semiconducting glasses” [sans figures, due to antiquity], P. Boolchand, Editor. World Scientific Press, Singapore (2000), pp. 607-652.
(61) M. Yu, S. E. Ulloa and D. A. Drabold, Local basis quasiparticle calculations and the dielectric response function of Si clusters, Phys. Rev. B 61 2626 (2000).
(60) D. A. Drabold, U. Stephan, J. Dong and S. Nakhmanson, Electronic structure of amorphous silicon, J. Molecular Graphics and Modeling 17 285-291 (2000).
1999
(63) X. Zhang and D. A. Drabold, Direct molecular dynamic simulation of light induced structural changes in amorphous selenium, Phys. Rev. Lett. 83 5042 (1999)
(62)G. Fabricius, E. Artacho, D. Sanchez-Portal, P. Ordejon, D. A. Drabold and J. M. Soler, Atomic layering at the liquid Si surface: a first principles simulation, Phys. Rev. B 60 R16283 (1999).
(59) P. A. Fedders, D. A. Drabold, P. Ordejon, G. Fabricius, E. Artacho, D. Sanchez-Portal and J. Soler, The application of the Local spin density approximation to amorphous Si and tetrahedral amorphous carbon, Phys. Rev. B 60 10594 (1999).
(58) 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)
1998
(57) P. A. Fedders, D. A. Drabold and S. Nakhmanson, Theoretical study of band tail states in amorphous Si, Phys. Rev. B 58 15624 (1998).
(56) 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).
(55) U. Stephan, D. A. Drabold and R. M. Martin, Improved accuracy and acceleration of variational order N electronic structure computations by projection techniques, Phys. Rev. B 58 13472 (1998).
(54)X. Zhang and D. A. Drabold, Evidence for valence alternation and a new model of amorphous Se, J. Non. Cryst. Sol. 241 195 (1998).
(53) 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).
(52)U. Stephan and D. A. Drabold, Order N projection method for first principles calculation of electronic quantities and Wannier functions, Phys. Rev. B 57 6391 (1998).
(51a) J. Dong and D. A. Drabold, Band tail states and the Anderson transition in Amorphous Silicon, J. Non. Cryst. Sol. 227-230 153 (1998).
(51) J. Dong and D. A. Drabold, Atomistic structure of band tail states in amorphous silicon, Phys. Rev. Lett. 80 1928 (1998).
1997
(50) P. A. Fedders and D. A. Drabold, Theory of boron doping in a-Si:H, Phys. Rev. B 56 1864 (1997) .
(49) 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).
(48)C. Cobb and D. A. Drabold, Ab initio study of liquid GeSe2, Phys. Rev. B 56 3054 (1997)
(47) P. Stumm and D. A. Drabold, Can Amorphous GaN serve as a useful electronic material?, Phys. Rev. Lett. 79 677 (1997).
(46) S. H. Yang, D. A. Drabold, J. B. Adams, P. Ordejon, K. Glassford, Density functional study of small platinum clusters, J. Phys. Cond. Matt. 9 L39 (1997).
(45) 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).
(44) D. A. Drabold, Electronic Structure Methods with applications to amorphous semiconductors in Amorphous Insulators and Semiconductors, M. F. Thorpe and M. I Mitkova Eds, NATO Advanced Study Institute Series, Kluwer, Dordrecht, 1997.
1996
(43) D. R. Alfonso, C. Noguez, D. A. Drabold and S. E. Ulloa, First Principles studies of hydrogenated Si(111) 7×7, Phys. Rev. B 54 8028 (1996).
(42)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).
(41) J. Song, S. E. Ulloa and D. A. Drabold, Exciton-induced lattice relaxation and the electronic and vibrational spectra of Si clusters, Phys. Rev. B 53 8042 (1996) .
(40)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) .
(39) 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).
(38) 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).
(37) D. A. Drabold, P. A. Fedders and M. P. Grumbach Gap formation and defect states in tetrahedral amorphous carbon, Phys Rev B 54 5480-5484 (1996)
(36) 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).
(35) J. Dong and D. A. Drabold, Band tail states and the localized to extended transition in amorphous diamond, Phys. Rev. B 54 10284 (1996).
1995
(34) 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).
(33) 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).
(32) J. Wang, D. A. Drabold and A. Rockett, Binding and diffusion of a Si adatom around type B steps on Si(001) c(4×2), Surf. Science 344 251 (1995).
(31) J. Wang, D. A. Drabold, A. Rockett, Binding and diffusion of a Si adatom around type A steps on Si(001) c(4×2), App. Phys. Lett. 66 1954 (1995).
(30)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).
(29) P. Stumm and D. A. Drabold, Structural and electronic properties of nitrogen doped fourfold amorphous carbon, Solid State Comm. 93 617 (1995).
(28) P.Ordejon, D. A. Drabold, R. M. Martin, Linear Scaling Method for phonon calculations from electronic structure, Phys. Rev. Lett. 75 1324 (1995)
(27) P. Ordejon, D. A. Drabold, R, M. Martin, M. Grumbach, Linear system size scaling methods for electronic structure calculations, Phys. Rev. B 51 1456 (1995).
(26) 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).
1994
(25) 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).
(24) A. Caro, D. A. Drabold and O. F. Sankey, Evidence of lattice instability of the Al-Si solid solution: dynamical properties of the Si substitutional and Al vacancy, Phys. Rev. B 49 6647 (1994).
(23) O. F. Sankey, D. A. Drabold, A. Gibson, Projected random vectors and the recursion method in the electronic structure problem, Phys. Rev. B 50 1376 (1994).
(22)D. A. Drabold, P. Stumm, P. A. Fedders, Theory of diamond-like amorphous carbon, Phys. Rev. B 49 16415 (1994).
(21) 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) .
1993
(20) P. Ordejon, D. A. Drabold, M. Grumbach, R. M. Martin, Unconstrained minimization approach for electronic computations which scales linearly with system size, Phys. Rev. B 48 14646 (1993).
(19) P. A. Fedders and D. A. Drabold, Hydrogen and defects in first principles MD generated a-Si:H, Phys. Rev. B 47 13277 (1993).
(18) 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).
(17a) S. H. Yang, D. A. Drabold, J. B. Adams and A. Sachdev, First principles local orbital density functional study of aluminum clusters, Phys. Rev. B 47 1567 (1993).
(17) 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).
(16)D. A. Drabold, O. F. Sankey, Maximum-entropy approach for linear scaling in the electronic structure problem, Phys. Rev. Lett. 70 3631 (1993).
(14) 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).
1992
(15) 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).
(13) 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).
(12) P. A. Fedders, Y. Fu, D. A. Drabold, The Atomistic origins of light induced defects in amorphous Si, Phys. Rev. Lett. 68 1888 (1992).
1991
(11a) Otto F. Sankey, Gary B. Adams, Xudong Weng, John D. Dow, Yin-Min Huang, J.C.H. Spence, D.A. Drabold, Wei-Min Hu, R-P. Wang, Stefan Klemm, Peter A. Fedders, First-principles electronic structure calculations with molecular dynamics made easy,Superlatt. and Microstructures 10 407 (1991).
(11) D. A. Drabold, P. A. Fedders, S. Klemm, O. F. Sankey, The finite temperature properties of amorphous silicon,Phys. Rev. Lett. 67 2179 (1991).
(10) D. A. Drabold and G. L. Jones, Maximum-entropy in condensed matter theory [maxent90 proceedings, Kluwer, 1991],
(9) D. A. Drabold and G. L. Jones, Maximum-entropy approach to series extrapolation and analytic continuation, J. Phys. A: Math. Gen 24 4705 (1991).
(8) 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).
1990
(7b) S. Klemm, D. A. Drabold and O. F. Sankey, Ab initio simulations to study the configurational entropy of column IV microclusters, MRS Proceedings 193 307 (1990)
(7a) D. A. Drabold, S. Klemm, and O. F. Sankey, Ab initio molecular dynamics of column IV microclusters, MRS Proceedings 193 177 (1990).
(7) 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) .
(6) O. F. Sankey, D. J. Niklewski, D. A. Drabold and J. D. Dow, Molecular dynamics determination of electronic and vibrational spectra and equilibrium structures of small Si clusters, Phys. Rev. B 41 12750 (1990).
(5) D. A. Drabold, P. A. Fedders, O. F. Sankey and J. D. Dow, Convergence of force calculations in non-crystalline silicon, Phys. Rev. B 42 5345 (1990) .
1989
(4a) D. A. Drabold, Theory of nuclear spin relaxation of dilute spin systems, Ph.D. Dissertation, Washington University (St Louis), 1989.
(4) D. A. Drabold, P. A. Fedders, Nuclear spin-lattice relaxation times for mixtures of ortho and para H2 : II. Low ortho concentration, Phys. Rev. B 39 6325 (1989).
(3) D. A. Drabold, P. A. Fedders, Nuclear spin-lattice relaxation times for mixtures of ortho and para H2: High ortho concentration, Phys. Rev. B 39 1993 (1989).
1988
(2a) D. A. Drabold, A. E. Carlsson and P. A. Fedders, Applications of Maximum Entropy to Condensed Matter Physics, Maximum Entropy and Bayesian Methods, Cambridge, England, 1988. Edited by John Skilling, Kluwer, Dordrecht p 137 (1988).
(2) D. A. Drabold, P. A. Fedders, Dipolar Broadening in Magnetically Diluted Lattices , Phys. Rev. B 37 3440 (1988)
(1) D. A. Drabold, Easily evaluated expressions for second and fourth moments of resonant absorption spectra for spin systems, Phys. Rev. B 37 565 (1988)
1983
(0) R. B. Creel and D. A. Drabold, Exact analytic solution to the spin-3/2 combined Zeeman-Quadrupole Hamiltonian, J. Mol. Struc. 111 85 (1983)
