Marco Buongiorno Nardelli

Previous Scheduled Teaching

Published Intellectual Contributions

Conference Proceeding

• Gopal, P., Liyanage, L., Agapito, L., Lee, S., Takeuchi, I., Hart, G., Curtarolo, S., Fornari, M., Buongiorno Nardelli, M. (2016). ACBN0-tool for accelerated materials discovery. APS Meeting Abstracts.
• Hart, G., Jorgensen, J., Gopal, P., Buongiorno-Nardelli, M. (2016). Can k-point integration for metals be dramatically improved?. APS Meeting Abstracts.
• Plata, J., Nath, P., Usanmaz, D., Toher, C., Fornari, M., Buongiorno Nardelli, M., Curtarolo, S. (2016). High throughput solution of Boltzmann transport equation: phonons, thermal conductivity and beyond. APS Meeting Abstracts.
• Liyanage, L., Supka, A., Gopal, P., Agapito, L., Hart, G., Fornari, M., Curtarolo, S., Nardelli, M.B. (2016). High-throughput determination of Hubbard U for cubic perovskites using the ACBN0 functional. APS Meeting Abstracts.
• Dong, R., Thakur, Y., Ranjan, V., Buongiorno Nardelli, M., Zhang, Q., Bernholc, J. (2016). Nanostructure and free volume effects in enhancing the dielectric response of strongly dipolar polymers. APS Meeting Abstracts.
• Eaton, M., Sirikumara, H., Samassekou, H., Mazumdar, D., Jayasekera, T., Liyanage, L., Buongiorno Nardelli, M. (2016). Optical and Electronic Properties of doped-MoS2: Joint Theoretical/Experimental Study. APS Meeting Abstracts.
• Usanmaz, D., Nath, P., Plata, J.J., Buongiorno Nardelli, M., Fornari, M., Curtarolo, S. (2016). Topological States of Heterostructures. APS Meeting Abstracts.
• Nardelli, M.B. (2015). materialssoundmusic: a Computer-Aided Data-Driven Composition Environment for the Sonification and Dramatization of Scientific Data Streams.. ICMC.
• Dong, R., Ranjan, V., Buongiorno Nardelli, M., Bernholc, J. (2015). Modelling and multiscale simulations of meta aromatic polyurea: microscopic geometry and dielectric properties. APS Meeting Abstracts.
• Buongiorno Nardelli, M. (2015). Novel tools for accelerated materials discovery in the AFLOWLIB. ORG repository: breakthroughs and challenges in the mapping of the materials genome. APS Meeting Abstracts.
• Agapito, L., Ferretti, A., Curtarolo, S., Buongiorno Nardelli, M. (2015). Representability of Bloch states on Projector-augmented-wave (PAW) basis sets. APS Meeting Abstracts.
• Usanmaz, D., Nath, P., Plata, J.J., Hart, G.L., Nardelli, M.B., Curtarolo, S., Team, C.G., Collaboration, G.H., Collaboration, M.N., others. (2015). Thermodynamic Stability of Topological Insulators. APS March Meeting Abstracts.
• Lyons, T., Mecholsky, N., Curtarolo, S., Buongiorno Nardelli, M., Fornari, M. (2015). Using Data Mining Algorithms in Solid State Physics. APS Meeting Abstracts.
• Dong, R., Ranjan, V., Buongiorno Nardelli, M., Bernholc, J. (2014). Multiscale simulations of polyurea-based dielectrics for capacitive energy storage. APS Meeting Abstracts.
• Jayasekera, T., Calzolari, A., Kim, K.W., Buongiorno Nardelli, M. (2013). Ab initio thermal transport properties of nanostructures from density functional perturbation theory.. APS Meeting Abstracts.
• Dong, R., Ranjan, V., Buongiorno-Nardelli, M., Bernholc, J. (2013). Ab-initio study of high energy storage in polymers: PVDF-BTFE. APS Meeting Abstracts.
• Agapito, L., Calzolari, A., Ferretti, A., Nardelli, M. (2013). Application of atomic-orbital projections to the study of the electronic properties of metal-organic frameworks. APS Meeting Abstracts.
• Weerasinghe, J., Calzolari, A., Buongiorno Nardelli, M. (2013). Atomistic quantum thermal conductance profile of hybrid interfaces. APS Meeting Abstracts.
• Buongiorno Nardelli, M., Calzolari, A., Chen, Y., Dougherty, D., Shultz, D. (2013). Complex Materials for Molecular Spintronics Applications: Cobalt Bis (dioxolene) Valence Tautomers, from Molecules to Polymers. APS Meeting Abstracts.
• Nardelli, M.B. (2013). Computational design of advanced materials for molecular spintronics applications. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 246
• Calzolari, A., Ruini, A., Catellani, A., Buongiorno Nardelli, M. (2013). Doping effects on the optoelectronic and thermoelectric properties of ZnO-based transparent conductive oxides: from bulk systems to nanowires. APS Meeting Abstracts. 1 23008.
• Chen, Y., Buongiorno Nardelli, M. (2013). Electronic and transport properties of Fe-based spin crossover complexes from first principles. APS Meeting Abstracts.
• Di Felice, R., Calzolari, A., Dong, R., Buongiorno Nardelli, M. (2013). First principles modeling of panchromatic dyes for solar cells applications.. APS Meeting Abstracts.
• Dougherty, D., Pronschinske, A., Chen, Y., Calzolari, A., Lewis, G., Shultz, D., Buongiorno-Nardelli, M. (2013). Modification of Molecular Spin Crossover in Ultra-Thin Films. APS Meeting Abstracts.
• Scopel, W., Chen, Y., Buongiorno Nardelli, M. (2012). Chemisorption of Co-based cyanol pyridyl valence tautomers on Au (111). APS March Meeting Abstracts.
• Chen, Y., Buongiorno Nardelli, M. (2012). Computational studies of the Fe (II) spin crossover compound Fe [H2B (pz) 2] 2 (bpy). APS Meeting Abstracts.
• Thushari Jayasekera, K. W. Kim, and M. Buongiorno Nardelli. (2012). Electronic and Structural Properties of Turbostratic Epitaxial Graphene on the 6H-SiC (000-1) Surface.
• Jayasekera, T., Sandin, A., Xu, S., Wheeler, V., Gaskill, D., Rowe, J., Kim, K., Dougherty, D.B., Buongiorno Nardelli, M. (2012). Electronic Band Engineering of Epitaxial Graphene by Atomic Intercalation. APS March Meeting Abstracts.
• Buongiorno Nardelli, M., Chen, Y., Calzolari, A., Scopel, W. (2012). Electronic transport in Co-based valence tautomeric conjugated polymers. APS Meeting Abstracts.
• Ranjan, V., van Duin, A., Buongiorno Nardelli, M., Bernholc, J. (2012). Multiscale Simulations of Energy Storage in Polymers. APS Meeting Abstracts.
• Mao, R., Kong, B., Jayasekera, T., Buongiorno-Nardelli, M., Kim, K.W. (2012). Nanoscale Thermal Transport in Graphene Interfaces. APS March Meeting Abstracts.
• Pronschinske, A., Lewis, G., Chen, Y., Bruce, R., You, W., Buongiorno-Nardelli, M., Shultz, D., Dougherty, D. (2012). Scanning Tunneling Microscopy and Spectroscopy of Fe [H2B (Pz) 2] 2 (bipy) Spin-Crossover Complex on Au (111). APS Meeting Abstracts.
• Yang, K., Setyawan, W., Wang, S., Mulllen, J., Buongiorno-Nardelli, M., Curtarolo, S. (2012). Search and Design of Topological Insulators by High-throughput Method. APS Meeting Abstracts.
• Sandin, A., Jayasekera, T., Buongiorno-Nardelli, M., Dougherty, D.B., others. (2012). Unexpected Structures for Intercalation of Sodium in Epitaxial SiC-Graphene Interfaces. APS Meeting Abstracts.
• Chen, Y., Calzolari, A., Buongiorno Nardelli, M. (2011). Electronic and transport properties of Cobalt-based valence tautomeric molecules and polymers. APS Meeting Abstracts.
• Yang, K., Setyawan, W., Wang, S., Mulllen, J., Buongiorno-Nardelli, M., Curtarolo, S., others. (2011). High-throughput combinatorial search of novel topological insulators. APS Meeting Abstracts.
• Ranjan, V., Nardelli, M.B., Bernholc, J. (2011). Microscopic mechanism of energy storage in PVDF-CTFE from ab-initio calculations. APS Meeting Abstracts.
• Buongiorno Nardelli, M. (2011). Theory of the electronic and transport properties of epitaxial graphene. APS Meeting Abstracts.
• Kong, B.D., Jayasekera, T., Kim, K.W., Buongiorno Nardelli, M. (2010). Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001). APS Meeting Abstracts.
• Mullen, J., Borysenko, K., Barry, E., Semenov, Y., Buongiorno Nardelli, M., Zavada, J., Kim, K. (2010). Effects of Electron-Phonon Interaction in Graphene: The First Principle Calculation. APS Meeting Abstracts.
• Jayasekera, T., Calzolari, A., Chen, Y., Kim, K., Buongiorno Nardelli, M. (2010). First principles calculations of thermal phonon transport in nanostructures. APS Meeting Abstracts.
• Ranjan, V., Buongiorno Nardelli, M., Bernholc, J. (2010). First Principles Study of Phase Transformations in Polyvinylidene Fluoride. APS Meeting Abstracts.
• Paul, S., Buongiorno-Nardelli, M. (2010). First principles study of the activation of carbon dioxide on catalytic surfaces. APS Meeting Abstracts.
• Santagata, N., Andrews, K., Calzolari, A., Buongiorno Nardelli, M., Pearl, T. (2010). Modification of interfacial electronic structure as a function of organic overlayer stereochemistry. APS Meeting Abstracts.
• Bernholc, J., Ranjan, V., Zheng, X., Jiang, J., Lu, W., Abtew, T., Boguslawski, P., Nardelli, M.B., Meunier, V. (2010). Properties of High-Performance Capacitor Materials and Nanoscale Electronic Devices. High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC), 2010 DoD. 195–200.
• Chen, Y., Jayasekera, T., Kong, B., Kim, K., Nardelli, M. (2010). Thermal transport in graphitic nanostructures: Analytic force constants and first principles calculations. APS Meeting Abstracts.
• Paul, S., Buongiorno Nardelli, M. (2009). Activation of CO2 on transition metal surfaces and oxide supported metal thin films. APS Meeting Abstracts.
• Bernholc, J., Yu, L., Ranjan, V., Nardelli, M.B., Lu, W., Saha, K., Meunier, V. (2009). Electronic Properties of High-Performance Capacitor Materials and Nanoscale Multiterminal Devices. DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC), 2009. 313–320.
• Ranjan, V., Yu, L., Buongiorno Nardelli, M., Bernholc, J. (2009). First-principles investigation of PVDF and its copolymers. APS Meeting Abstracts.
• Yu, L., Ranjan, V., Buongiorno Nardelli, M., Bernholc, J. (2009). Local dielectric permittivity profiles of sapphire/polypropylene interfaces. APS Meeting Abstracts.
• Nardelli, M.B., Gubbins, K.E. (2009). Water Dissociation over Ti-Decorated C60. 第十届全国计算 (机) 化学学术会议论文摘要集.
• Mullen, J., Buongiorno Nardelli, M. (2008). Band Engineering in C/BN Nanoribbons and Stacks. APS Southeastern Section Meeting Abstracts.
• Paul, S., Buongiorno-Nardelli, M. (2008). Band-gap engineering in graphene systems for electronic applications. APS Meeting Abstracts.
• Ranjan, V., Lu, L., Buongiorno Nardelli, M., Bernholc, J. (2008). First-principles investigation of high energy density in PVDF copolymers. APS Meeting Abstracts.
• Huang, L. (2008). Molecular Design for Organic Solar Cells. The 2008 Annual Meeting.
• Bernholc, J., Jiang, J., Ranjan, V., Yu, L., Nardelli, M.B., Lu, W. (2008). Multiscale simulations of high performance capacitors and nanoelectronic devices. DoD HPCMP Users Group Conference, 2008. DOD HPCMP UGC. 221–228.
• Nunez, M., Buongiorno Nardelli, M. (2008). One-dimensional polydomains in Ferroelectric thin films. APS Meeting Abstracts.
• Huang, L. (2008). Periodic Mesoporous Organosilicas (PMOs) for Hydrogen Purification and Storage. The 2008 Annual Meeting.
• Santiso, E.E., Nardelli, M.B., Gubbins, K.E. (2007). A Double Exponential Effect Of Confinement On Reaction Rates. The 2007 Annual Meeting.
• Huang, L., Santiso, E., Buongiorno Nardelli, M., Gubbins, K. (2007). Catalytic role of defective carbon in the methane decomposition for CO and CO2-free hydrogen generation. APS March Meeting Abstracts.
• Kim, G., Lu, W., Wang, S., Buongiorno Nardelli, M., Bernholc, J. (2007). Electronic transport through alkane chains: the case of end group functionalization. APS Meeting Abstracts.
• Walker, F., Billman, C., Buongiorno-Nardelli, M., McKee, R. (2007). Functional Interfaces of a Crystalline Oxide on Semiconductor. APS Meeting Abstracts.
• Huang, L., Santiso, E., Gubbins, K., Buongiorno Nardelli, M. (2007). Hydrogen generation and storage over transition metal-decorated fullerenes and related materials. APS Meeting Abstracts.
• Nunez, M., Buongiorno Nardelli, M. (2007). Interplay between structure and electronic properties in metal-oxide interfaces. APS Meeting Abstracts.
• Paul, S., Santiso, E.E., Nardelli, M.B. (2007). Mechanism of growth of a graphitic edge in a Carbon Monoxide atmosphere. APS Meeting Abstracts.
• Ranjan, V., Yu, L., Buongiorno Nardelli, M., Bernholc, J. (2007). Mechanisms for achieving high energy density in PVDF: a first-principles investigation. APS Meeting Abstracts.
• Huang, L., Santiso, E.E., Gubbins, K.E., Nardelli, M.B. (2007). Methane Decomposition Over Graphene Edges For Co And CO2-Free Hydrogen Production. The 2007 Annual Meeting.
• Santiso, E.E., Gubbins, K.E., George, A.M., Buongiorno Nardelli, M. (2007). The influence of overlap interactions on chemical reactions in confinement. APS Meeting Abstracts.
• Paul, S., Santiso, E.E., Nunez, M., Nardelli, M.B. (2007). Theoretical Design of Nanostructured Materials for CO2 Adsorption, Activation and Reduction. APS March Meeting Abstracts.
• Kostov, M., Santiso, E., George, A., Gubbins, K., Nardelli, M. (2006). Carbon-based nanostructured materials for enhanced H2 production. APS Meeting Abstracts. 1 10004.
• Santiso, E.E., Kostov, M.K., Gubbins, K.E., George, A.M., Buongiorno-Nardelli, M. (2006). Dissociation of Water on Defective Carbon Substrates. The 2006 Annual Meeting.
• Ranjan, V., Yu, L., Buongiorno Nardelli, M., Bernholc, J. (2006). First principles investigation of polymer-ceramic interfaces and composites. APS Meeting Abstracts.
• Kim, G., Buongiorno Nardelli, M., Bernholc, J. (2006). First-principles investigation of electronic coupling effects between organic molecules and transition metal electrodes on conduction. APS Meeting Abstracts.
• Bernholc, J., Nardelli, M.B., Lu, W., Ranjan, V., Wang, S., Yu, L. (2006). Multiscale simulations of quantum structures. HPCMP Users Group Conference, 2006. 182–188.
• Walker, F., Buongiorno-Nardelli, M., McKee, R. (2006). Surface and Interface Structures of Crystalline Oxides on Silicon (COS). APS Meeting Abstracts.
• Santiso, E.E., Gubbins, K.E., George, A.M., Buongiorno-Nardelli, M. (2006). The Influence of Physical Interactions on Chemical Reactions in Confinement. The 2006 Annual Meeting.
• PARKS, D., BOYCE, M., NARDELLI, M., others. (2005). A computational approach to direct simulation of realistic sized single and multiwall carbon nanotubes. Third MIT Conference on Computational Fluid and Solid Mechanics. 1
• Billman, C., Walker, F., Buongiorno-Nardelli, M., McKee, R. (2005). Bloch States of the Interface Phase. APS Meeting Abstracts.
• Kostov, M.K., Santiso, E.E., George, A.M., Nardelli, M.B., Gubbins, K.E. (2005). Catalytic role of defective carbon substrates in the dissociation of water. The 2005 Annual Meeting.
• George, A., Kostov, M., Buongiorno Nardelli, M. (2005). Confinement effects on chemical reactions in nanostructured carbon materials. APS Meeting Abstracts.
• Santiso, E.E., Gubbins, K.E., George, A.M., Buongiorno-Nardelli, M. (2005). Confinement Effects on the Isomerization Kinetics of Small Hydrocarbons. The 2005 Annual Meeting.
• PANTANO, A., PARKS, D., BOYCE, M., NARDELLI, M., others. (2005). Effects of curvature of the Carbon Nanotubes and Carbon Nanotube/matrix bonding on Nanocomposite stiffness. 2005 Materials Research Society Fall Meeting.
• Nakhmanson, S., Buongiorno Nardelli, M., Bernholc, J. (2005). First principles studies of self-polarization in electroactive polymers. APS Meeting Abstracts.
• Buongiorno Nardelli, M. (2005). Interface phases and the future of the nanotransistor. APS Meeting Abstracts.
• Nunez, M. (2005). Properties of interfaces between metals and binary oxides.. APS Meeting Abstracts.
• Walker, F., Buongiorno-Nardelli, M., Billman, C., McKee, R. (2004). Crystalline oxides on semiconductors: A structural transition of the interface phase. APS Meeting Abstracts.
• George, A., Santiso, E., Buongiorno Nardelli, M., Gubbins, K. (2004). Dissociation of formaldehyde in nanostructured carbon materials. APS Southeastern Section Meeting Abstracts.
• Lee, Y., Buongiorno Nardelli, M., Marzari, N. (2004). Electronic structure and quantum conductance of nanostructures from maximally-localized Wannier functions: the case of functionalized nanotubes. APS Meeting Abstracts.
• McKee, R., Buongiorno-Nardelli, M., Walker, F. (2004). Electrostatic Consequences of the Interface Phase for Crystalline Oxides on Silicon. APS Meeting Abstracts.
• Bernholc, J., Nardelli, M.B., Lu, W., Nakhmanson, S., Meunier, V. (2004). Large-scale quantum-mechanical simulations of nanoscale devices and new materials. Users Group Conference (DOD_UGC’04), 2004. 34–38.
• Nakhmanson, S., Buongiorno Nardelli, M., Bernholc, J. (2004). Superpolar polymers by first principles design. APS Meeting Abstracts.
• Buongiorno-Nardelli, M., Walker, F., McKee, R. (2004). The Interface Phase and the Schottky Barrier for a Crystalline Dielectric on Silicon. APS Meeting Abstracts.
• Calzolari, A., Cavazzoni, C., Buongiorno-Nardelli, M. (2004). Theory of CO adsorption on linear gold chains: electronic properties and transport. APS Meeting Abstracts.
• Buongiorno Nardelli, M., Shelton, W.A., Malcom Stocks, G., McKee, R. (2003). Atomic Structure and the Coulomb Buffer at a SrO/Si (100) Interface. APS Meeting Abstracts.
• Lee, Y., Buongiorno Nardelli, M., Marzari, N. (2003). Ballistic transport in nanostructures: a combined Car-Parrinello and maximally-localized Wannier functions approach. APS Meeting Abstracts.
• McKee, R., Walker, F., Billman, C., Buongiorno Nardelli, M., Shelton, B., Stocks, M. (2003). Charge Transfer Characteristics and Physical Structure of Crystalline Oxides on Silicon. APS Meeting Abstracts.
• Meunier, V., Nardelli, M., Shelton, W., Roland, C., Bernholc, J., Zacharia, T. (2003). Field Emission Properties of BN/C and BN@ C Hybrid Nanotubes. MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS. 739 181–186.
• Zhao, Q., Nardelli, M., Lu, W., Bernholc, J. (2003). Large scale O (N) ab initio quantum transport calculations: applications to carbon nanotube-metal cluster structures. APS Meeting Abstracts.
• Bernholc, J., Nardelli, M.B., Lu, W., Meunier, V., Schmidt, W., Wang, S., Zhao, Q. (2003). Large-scale simulations of advanced materials and nanoscale devices. User Group Conference, 2003. Proceedings. 2–10.
• Nakhmanson, S., Buongiorno Nardelli, M., Bernholc, J. (2003). Pyro-and piezoelectric properties of polar polymers from the first principles. APS Meeting Abstracts.
• Meunier, V., Bernholc, J., Buongiorno Nardelli, M., Charlier, J. (2003). Theory of electronic transport properties in multiterminal carbon nanostructures. APS Meeting Abstracts.
• Zhao, Q., Buongiorno Nardelli, M., Bernholc, J. (2002). Carbon nanotube-metal cluster assemblies as chemical sensors. APS Meeting Abstracts.
• Buongiorno Nardelli, M., Shelton, W.A., Malcom Stocks, G. (2002). Electronic Structure and Bonding at SrO/Si (100) Interfaces. APS March Meeting Abstracts.
• Bernholc, J., Buongiorno Nardelli, M., Meunier, V., Nakhmanson, S. (2002). Spontaneous polarization and piezoelectric properties of BN nanotubes. APS Meeting Abstracts.
• Nakhmanson, S., Meunier, V., Bernholc, J., Buongiorno Nardelli, M. (2002). Spontaneous polarization and piezoelectric response in BN nanotubes. APS Meeting Abstracts.
• Calzolari, A., di Felice, R., Molinari, E., Garbesi, A., Buongiorno Nardelli, M. (2002). The role of pi-pi coupling in guanine stacks. APS Meeting Abstracts.
• Bernholc, J., Buongiorno Nardelli, M., Fattebert, J. (2001). An O (N) real-space method for ab initio quantum transport calculations: application to carbon nanotube-metal contacts. APS Meeting Abstracts. 46
• Bernholc, J., Nardelli, M., Meunier, V., Orlikowski, D., Roland, C., Zhao, Q. (2001). Atomic transformations, strength, plasticity and electron transport in carbon nanotubes.. USACM: Sixth US National Congress on Computational Mechanics Abstracts. 167.
• Buongiorno Nardelli, M., Bernholc, J. (2001). Pyro-and piezo-electric nanotubes. APS Meeting Abstracts.
• Paulson, S., Falvo, M., Superfine, R., Washburn, S., Buongiorno Nardelli, M. (2001). Resistance of a Nanotube-Graphite Interface. APS Meeting Abstracts.
• Zhao, Q., Buongiorno Nardelli, M., Bernholc, J. (2001). Ultimate strength of carbon nanotubes: an ab initio study. APS Meeting Abstracts.
• Zhao, Q., Buongiorno Nardelli, M., Bernholc, J. (2000). Ab Initio study of defect formation mechanisms in strained carbon nanotubes. APS Meeting Abstracts.
• Buongiorno Nardelli, M. (2000). Theory of electronic and transport properties of carbon nanotubes. APS Meeting Abstracts.
• Roland, C., Buongiorno Nardelli, M., Brabec, C., Maiti, A., Bernholc, J. (1998). Effects of Lip-Lip Interactions on the Growth and Closure of Nanotubes. APS March Meeting Abstracts.
• Buongiorno Nardelli, M. (1998). Wide-gap nitrides: from growth morphology to device behavior.. APS March Meeting Abstracts.
• Buongiorno Nardelli, M., Rapcewicz, K., Bernholc, J. (1997). Theory of Electronic Structure of Surface Reconstructions in GaN. APS Meeting Abstracts. 1 41112.
• Buongiorno Nardelli, M., Rapcewicz, K., Briggs, E., Bernholc, J. (1996). Bulk and Interfacial Properties of Nitride Semiconductors. APS March Meeting Abstracts.
• Rapcewicz, K., Nardelli, M.B., Chen, B., Zhang, Z., Bernholc, J. (1996). Theory of surfaces and interfaces in wide-gap nitrides. Proceedings of the First Symposium on III-V Nitride Materials and Processes. 96 (11) 76.

Correction

• Sidorov, A.N., Gaskill, K., Nardelli, M.B., Tedesco, J.L., Myers-Ward, R.L., Eddy, Charles R., Jr., Jayasekera, T., Kim, K.W., Jayasingha, R., Sherehiy, A., Stallard, R., Sumanasekera, G.U. (2012). Charge transfer equilibria in ambient-exposed epitaxial graphene on (000(1)over-bar) 6 H-SiC (vol 111, 113706, 2012). Journal of Applied Physics. 112 (2)

Journal Article

• Oses, C., Esters, M., Hicks, D., Divilov, S., Eckert, H., Friedrich, R., Mehl, M.J., Smolyanyuk, A., Campilongo, X., van de Walle, A., others. (2023). aflow++: A C++ framework for autonomous materials design. Computational Materials Science. 217 111889. Elsevier.
• Tenzin, K., Roy, A., Jafari, H., Banas, B., Cerasoli, F.T., Date, M., Jayaraj, A., Nardelli, M.B., S\lawi\'nska, Jagoda. (2023). Analogs of Rashba-Edelstein effect from density functional theory. Physical Review B. 107 (16) 165140. American Physical Society.
• Buongiorno Nardelli, M., Tenzin, K., Roy, A., Cerasoli, F.T., Jayaraj, A., S\lawi\'nska, Jagoda. (2023). Collinear Rashba-Edelstein effect in non-magnetic chiral materials. Physical Review B. 107 165140.
• Cysne, T.P., Costa, M., Nardelli, M.B., Muniz, R., Rappoport, T.G. (2023). Ultrathin films of black phosphorus as suitable platforms for unambiguous observation of the orbital Hall effect. Physical Review B. 108 (16) 165415. American Physical Society.
• Sherbert, K., Buongiorno Nardelli, M. (2022). Implementing Translational Quantum Subspace Expansion with Fewer Qubits. Bulletin of the American Physical Society. American Physical Society.
• Roy, A., Cerasoli, F.T., Jayaraj, A., Tenzin, K., Nardelli, M.B., S\lawi\'nska, Jagoda. (2022). Long-range current-induced spin accumulation in chiral crystals. npj Computational Materials. 8 (1) 243. https://doi.org/10.1038/s41524-022-00931-3
• Sherbert, K., Nardelli, M.B. (2022). Orthogonal-ansatz VQE: Locating excited states without modifying a cost-function. Other.
• Sherbert, K., Jayaraj, A., Buongiorno Nardelli, M. (2022). Quantum algorithm for electronic band structures with local tight-binding orbitals. Scientific Reports. 12 (1) 1--11. Nature Publishing Group.
• Ikeda, A., Saha, S.R., Graf, D., Saraf, P., Sokratov, D.S., Hu, Y., Takahashi, H., Yamane, S., Jayaraj, A., S\lawi\'nska, Jagoda, others. (2022). Quasi-two-dimensional Fermi surface of superconducting line-nodal metal CaSb 2. Physical Review B. 106 (7) 075151. American Physical Society.
• Jayaraj, A., Siloi, I., Fornari, M., Nardelli, M.B. (2022). Relaxation time approximations in PAOFLOW 2.0. Scientific Reports. 12 (1) 1--12. Nature Publishing Group.
• Nardelli, M.B., Culbreth, G., Fuentes, M., others. (2022). Towards A Measure Of Harmonic Complexity In Western Classical Music. Other. 25 (05n06) 1--11. World Scientific Publishing Co. Pte. Ltd..
• Gusm\~ao, Marta SS, Ghosh, A., Siloi, I., Fornari, M., Nardelli, M.B. (2022). Tuning the electronic and magnetic properties of lizardite clay by chemical substitution. Other. 7 (9) 1154--1161. Royal Society of Chemistry.
• Supka, A., Mecholsky, N.A., Nardelli, M.B., Curtarolo, S., Fornari, M. (2022). Two-layer high-throughput: Effective mass calculations including warping. Other. 10 74--80. Elsevier.
• Buongiorno Nardelli, M., Sherbert, K., Cerasoli, F. (2021). A systematic variational approach to band theory in a quantum computer. RSC Advances. 11 39438-39449.
• Cerasoli, F.T., Supka, A.R., Jayaraj, A., Costa, M., Siloi, I., S\lawi\'nska, Jagoda, Curtarolo, S., Fornari, M., Ceresoli, D., Nardelli, M.B. (2021). Advanced modeling of materials with PAOFLOW 2.0: New features and software design. Computational Materials Science. 200 110828. Elsevier.
• Costa, M., Schleder, G.R., Acosta, C.M., Padilha, A.C., Cerasoli, F., Nardelli, M.B., Fazzio, A. (2021). Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature. npj Computational Materials. 7 (1) 1--6. Nature Publishing Group.
• Cysne, T.P., Costa, M., Canonico, L.M., Nardelli, M.B., Muniz, R., Rappoport, T.G. (2021). Disentangling orbital and valley Hall effects in bilayers of transition metal dichalcogenides. Physical Review Letters. 126 (5) 056601. American Physical Society.
• Calzolari, A., Catellani, A., Buongiorno Nardelli, M., Fornari, M. (2021). Hyperbolic metamaterials with extreme mechanical hardness. Other. 9 (9) 2001904.
• Varotto, S., Nessi, L., Cecchi, S., S\lawi\'nska, Jagoda, No\"el, Paul, Petr\`o, Simone, Fagiani, F., Novati, A., Cantoni, M., Petti, D., others. (2021). Room-temperature ferroelectric switching of spin-to-charge conversion in germanium telluride. Other. 4 (10) 740--747. Nature Publishing Group.
• Buongiorno Nardelli, M. (2021). Tonal harmony and the topology of dynamical score networks. Other. 1--15. Taylor \& Francis.
• Campbell, D., Collini, J., S\lawi\'nska, J, Autieri, C., Wang, L., Wang, K., Wilfong, B., Eo, Y., Neves, P., Graf, D., others. (2021). Topologically driven linear magnetoresistance in helimagnetic FeP. Other. 6 (1) 1--7. Nature Publishing Group.
• Liyanage, L.S., Sławińska, J., Gopal, P., Curtarolo, S., Fornari, M., Buongiorno Nardelli, M. (2020). High-Throughput Computational Search for Half-Metallic Oxides. Molecules. 25 (9) 2010.
• Veremyev, A., Liyanage, L., Fornari, M., Boginski, V., Curtarolo, S., Butenko, S., Buongiorno Nardelli, M. (2020). Networks of materials: Construction and structural analysis. Other.
• Cerasoli, F., Sherbert, K., Sławińska, J., Buongiorno Nardelli, M. (2020). Quantum computation of silicon electronic band structure. Physical Chemistry Chemical Physics. 22 (38) 21816--21822.
• Heath, J.J., Costa, M., Buongiorno Nardelli, M., Kuroda, M.A. (2020). Role of quantum confinement and interlayer coupling in CrI3-graphene magnetic tunnel junctions. Physical Review B. 101 (19)
• Wang, H., Gopal, P., Picozzi, S., Curtarolo, S., Buongiorno Nardelli, M., Slawinska, J. (2020). Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe. npj Computational Materials. 6 (1)
• Buongiorno Nardelli, M. (2020). Topology of Networks in Generalized Musical Spaces. Other. 30 38-43.
• Sawiska, J., Cerasoli, F., Gopal, P., Costa, M., Curtarolo, S., Buongiorno Nardelli, M. (2020). Ultrathin SnTe films as a route towards all-in-one spintronics devices. 2D Materials. 7 (2) 025026.
• Calzolari, A., Pavan, B., Curtarolo, S., Buongiorno Nardelli, M., Fornari, M. (2020). Vibrational spectral fingerprinting for chemical recognition of biominerals. ChemPhysChem. 21 (8) 770--778.
• Poudel, Y., S\lawi\'nska, Jagoda, Gopal, P., Seetharaman, S., Hennighausen, Z., Kar, S., D’souza, F., Nardelli, M.B., Neogi, A. (2019). Absorption and emission modulation in a MoS 2--GaN (0001) heterostructure by interface phonon--exciton coupling. Other. 7 (12) 1511--1520. Optical Society of America.
• Nath, P., Usanmaz, D., Hicks, D.A., Oses, C., Fornari, M., Nardelli, M.B., Toher, C., Curtarolo, S. (2019). AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids. Other. 3 (7) 073801. American Physical Society.
• Friedrich, R., Usanmaz, D., Oses, C., Supka, A., Fornari, M., Nardelli, M.B., Toher, C., Curtarolo, S. (2019). Coordination corrected ab initio formation enthalpies. npj Computational Materials. 5 (1) 1--12. Nature Publishing Group.
• S\lawi\'nska, Jagoda, Cerasoli, F.T., Wang, H., Postorino, S., Supka, A., Curtarolo, S., Fornari, M., Nardelli, M.B. (2019). Giant spin Hall effect in two-dimensional monochalcogenides. 2D Materials. 6 (2) 025012. IOP Publishing.
• Gusm\~ao, Marta SS, Gopal, P., Siloi, I., Curtarolo, S., Fornari, M., Nardelli, M.B. (2019). Mechanical Properties of Chemically Modified Clay. Scientific Reports. 9 (1) 1--7. Nature Publishing Group.
• Siloi, I., Gopal, P., Curtarolo, S., Nardelli, M.B., Vaqueiro, P., Fornari, M. (2019). Thermoelectric Properties of Minerals with the Mawsonite Structure. Other. 2 (11) 8068--8078. American Chemical Society.
• Costa, M., Schleder, G.R., Buongiorno Nardelli, M., Lewenkopf, C., Fazzio, A. (2019). Toward Realistic Amorphous Topological Insulators. Nano Letters. 19 (12) 8941--8946. American Chemical Society.
• Costa, M., Costa, Antônio T, Freitas, W.A., Schmidt, T.M., Buongiorno Nardelli, M., Fazzio, A. (2018). Controlling Topological States in Topological/Normal Insulator Heterostructures. ACS Omega. 3 (11) 15900--15906. American Chemical Society.
• Giacopetti, L., Nevin, A., Comelli, D., Valentini, G., Nardelli, M.B., Satta, A. (2018). First principles study of the optical emission o cadmium yellow: Role of cadmium vacancies. AIP Advances. 8 (6)
• Nardelli, M.B., Cerasoli, F.T., Costa, M., Curtarolo, S., De Gennaro, Riccardo, Fornari, M., Liyanage, L., Supka, A.R., Wang, H. (2018). PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials. Computational Materials Science. 143 462-472.
• Knight, M.H., Nardelli, M.B., Tejerina-Risso, J., Walter, P. (2018). Scientific Delirium Madness 4.0. Other. 51 (3) 227-238.
• Usanmaz, D., Nath, P., Toher, C., Plata, J.J., Friedrich, R., Fornari, M., Nardelli, M.B., Curtarolo, S. (2018). Spinodal Superlattices of Topological Insulators. Chemistry of Materials. 30 (7) 2331-2340.
• Alberi, K., Buongiorno Nardelli, M., Zakutayev, A., Mitas, L., Curtarolo, S., Jain, A., Fornari, M., Marzari, N., Takeuchi, I., Green, M.L., others. (2018). The 2019 materials by design roadmap. Journal of Physics D: Applied Physics. 52 (1) 013001. IOP Publishing.
• Costa, M., Bechara, R., Nardelli, M., Fazzio, A. (2017). Accurate Tight-Binding Hamiltonians: Topological Insulators. Bulletin of the American Physical Society. 62 American Physical Society.
• Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Nardelli, M.B., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Jr., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H., Kokalj, A., Kucukbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N.L., Nguyen, H., Otero-de-la-Roza, A., Paulatto, L., Ponce, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A.P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., Baroni, S. (2017). Advanced capabilities for materials modelling with QUANTUM ESPRESSO. Other. 29 (46)
• Supka, A.R., Lyons, T.E., Liyanage, L., D'Amico, P., Al Orabi, Rabih Al Rahal, Mahatara, S., Gopal, P., Toher, C., Ceresoli, D., Calzolari, A., Curtarolo, S., Nardelli, M.B., Fornari, M. (2017). AFLOW pi: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians. Computational Materials Science. 136 76-84.
• Supka, A.R., Lyons, T.E., Liyanage, L., D’Amico, P., Al Orabi, Rabih Al Rahal, Mahatara, S., Gopal, P., Toher, C., Ceresoli, D., Calzolari, A., others. (2017). AFLOW$π$: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians. Computational Materials Science. 136 76–84. Elsevier.
• Rose, F., Toher, C., Gossett, E., Oses, C., Nardelli, M.B., Fornari, M., Curtarolo, S. (2017). AFLUX: The LUX materials search API for the AFLOW data repositories. Computational Materials Science. 137 362–370. Elsevier.
• Plata, J.J., Nath, P., Usanmaz, D., Carrete, J., Toher, C., de Jong, Maarten, Asta, M., Fornari, M., Nardelli, M.B., Curtarolo, S. (2017). An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW-AAPL Automatic nharmonic Phonon Library. Other. 3
• Plata, J.J., Nath, P., Usanmaz, D., Toher, C., Fornari, M., Buongiorno Nardelli, M., Curtarolo, S. (2017). Automated combinatorial method for fast and robust prediction of lattice thermal conductivity. Bulletin of the American Physical Society. 62 American Physical Society.
• Toher, C., Oses, C., Plata, J.J., Hicks, D., Rose, F., Levy, O., de Jong, M., Asta, M., Fornari, M., Nardelli, M.B., others. (2017). Combining the AFLOW GIBBS and Elastic Libraries to efficiently and robustly screen thermomechanical properties of solids. Other. 1 (1) 015401. American Physical Society.
• Usanmaz, D., Nath, P., Plata, J.J., Fornari, M., Buongiorno Nardelli, M., Curtarolo, S. (2017). Engineering the electronic properties of topological insulator heterostructures. Bulletin of the American Physical Society. 62 American Physical Society.
• Supka, A., Mecholsky, N., Toher, C., Curtarolo, S., Buongiorno Nardelli, M., Fornari, M. (2017). Exploring the features of $ E_n ${$($\$bf k)$}$ $. Bulletin of the American Physical Society. 62 American Physical Society.
• Nath, P., Plata, J.J., Usanmaz, D., Toher, C., Fornari, M., Nardelli, M.B., Curtarolo, S. (2017). High Throughput combinatorial method for fast and robust prediction of lattice thermal conductivity. Scripta Materialia. 129 88–93. Pergamon.
• Buongiorno Nardelli, M. (2017). High-throughput materials discovery and development: breakthroughs and challenges in the mapping of the materials genome. Bulletin of the American Physical Society. 62 American Physical Society.
• Gopal, P., Gusmao, M., Supka, A., Fornari, M., Buongiorno Nardelli, M. (2017). High-Throughput study of chemical substitution in clay minerals. Bulletin of the American Physical Society. 62 American Physical Society.
• Gopal, P., De Gennaro, R., Gusmao, M.S., Orabi, Rabih Al Rahal Al, Wang, H., Curtarolo, S., Fornari, M., Nardelli, M.B. (2017). Improved electronic structure and magnetic exchange interactions in transition metal oxides. Other.
• Gopal, P., De Gennaro, Riccardo, dos Santos Gusmao, Marta Silva, Al Orabi, Rabih Al Rahal, Wang, H., Curtarolo, S., Fornari, M., Nardelli, M.B. (2017). Improved electronic structure and magnetic exchange interactions in transition metal oxides. Other. 29 (44)
• Nath, P., Plata, J.J., Usanmaz, D., Fornari, M., Buongiorno Nardelli, M., Curtarolo, S. (2017). Strong negative thermal expansion in metal carbides using the quasi-harmonic approximation. Bulletin of the American Physical Society. 62 American Physical Society.
• Lee, S., Wang, H., Gopal, P., Shin, J., Jaim, H. M. Iftekhar, Zhang, X., Jeong, S., Usanmaz, D., Curtarolo, S., Fornari, M., Nardelli, M.B., Takeuchi, I. (2017). Systematic Band Gap Tuning of BaSnO3 via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites. Chemistry of Materials. 29 (21) 9378-9385.
• Toher, C., Oses, C., Plata, J.J., Hicks, D., Rose, F., Levy, O., de Jong, M., Asta, M., Isayev, O., Tropsha, A., others. (2017). Thermomechanical properties in the AFLOW distributed database. Bulletin of the American Physical Society. 62 American Physical Society.
• Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, Jr, R.A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H., Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N.L., Nguyen, H.V., Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A.P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO.. Other. 29 (46) 465901.
• D’Amico, P., Agapito, L., Catellani, A., Ruini, A., Curtarolo, S., Fornari, M., Nardelli, M.B., Calzolari, A. (2016). Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles. Physical Review B. 94 (16) 165166. American Physical Society.
• Agapito, L.A., Ismail-Beigi, S., Curtarolo, S., Fornari, M., Nardelli, M.B. (2016). Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets. Physical Review B. 93 (3) 035104. American Physical Society.
• Agapito, L.A., Fornari, M., Ceresoli, D., Ferretti, A., Curtarolo, S., Nardelli, M.B. (2016). Accurate tight-binding Hamiltonians for two-dimensional and layered materials. Physical Review B. 93 (12)
• Usanmaz, D., Nath, P., Plata, J.J., Hart, G.L., Takeuchi, I., Nardelli, M.B., Fornari, M., Curtarolo, S. (2016). First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides. Physical Chemistry Chemical Physics. 18 (6) 5005–5011. Royal Society of Chemistry.
• Dong, R., Ranjan, V., Nardelli, M.B., Bernholc, J. (2016). First-principles simulations of PVDF copolymers with high dielectric energy density: PVDF-HFP and PVDF-BTFE. Physical Review B. 94 (1) 014210. American Physical Society.
• Nath, P., Plata, J.J., Usanmaz, D., Al Orabi, Rabih Al Rahal, Fornari, M., Nardelli, M.B., Toher, C., Curtarolo, S. (2016). High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation. Computational Materials Science. 125 82–91. Elsevier.
• Plata, J.J., Usanmaz, D., Nath, P., Toher, C., Carrete, J., Asta, M., de Jong, M., Nardelli, M.B., Fornari, M., Curtarolo, S. (2016). Predicting the lattice thermal conductivity of solids by solving the Boltzmann transport equation: AFLOW-AAPL an automated, accurate and effcient framework. Other.
• A. Catellani, A. Ruini, M. Buongiorno Nardelli, and A. Calzolari. (2015).
• Luis A. Agapito, Stefano Curtarolo, and Marco Buongiorno Nardelli. (2015).
• Rui Dong, V. Ranjan, Marco Buongiorno Nardelli and J. Bernholc. (2015).
• Christopher Mauney, Marco Buongiorno Nardelli, Davide Lazzati. (2015).
• C. E. Calderon, J. J. Plata, C. Toher, C. Oses, O. Levy, M. Fornari, A. Natan, M. Mehl, G. L. W. Hart, M. Buongiorno Nardelli, and S. Curtarolo. (2015).
• Bruce, R.C., Stasiw, D.E., Pronschinske, A., Lewis, G., Chen, Y., Calcolari, A., Buongiorno-Nardelli, M., Dougherty, D.B., Schultz, D.A., Youa, W. (2015). ADAPTING SPINTRONIC ORGANOMETALLIC MOLECULES TO MOLECULAR ELECTRONIC SETTINGS. Other. 38. University of North Carolina at Chapel Hill.
• Dong, R., Ranjan, V., Nardelli, M.B., Bernholc, J. (2015). Atomistic simulations of aromatic polyurea and polyamide for capacitive energy storage. Physical Review B. 92 (2) 024203. American Physical Society.
• Liyanage, L., Gopal, P., Agapito, L., Fornari, M., Curtarolo, S., Buongiorno Nardelli, M. (2015). Bulk and surface properties of rutile TiO $ _2 $: an ACBN0 case study. Bulletin of the American Physical Society. 60 American Physical Society.
• Tang, Y., Gibbs, Z.M., Agapito, L.A., Li, G., Kim, H., Buongiorno Nardelli, M., Curtarolo, S., Snyder, G.J. (2015). Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites. Nature Materials. 14 (12) 1223. Nature Publishing Group.
• Gallaway, J., Gopal, P., Fornari, M., Curtarolo, S., Buongiorno Nardelli, M. (2015). Effect of uniaxial and biaxial strain on the electronic and dynamical properties of CdO: ACBN0 functional study. Bulletin of the American Physical Society. 60 American Physical Society.
• Mauney, C., Nardelli, M.B., Lazzati, D. (2015). Formation and Properties of Astrophysical Carbonaceous Dust. I. Ab-initio Calculations of the Configuration and Binding Energies of Small Carbon Clusters. The Astrophysical Journal. 800 (1) 30. IOP Publishing.
• Gopal, P., Fornari, M., Curtarolo, S., Agapito, L., Liyanage, L., Buongiorno Nardelli, M. (2015). Improved predictions of the electronic and structural properties of Zn-and Cd-based compounds. An ACBN0 study. Bulletin of the American Physical Society. 60 American Physical Society.
• Gopal, P., Fornari, M., Curtarolo, S., Agapito, L.A., Liyanage, Laalitha S. I., Nardelli, M.B. (2015). Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional. Physical Review B. 91 (24)
• Agapito, L.A., Curtarolo, S., Nardelli, M.B. (2015). Reformulation of DFT plus U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery. Physical Review X. 5 (1)
• Agapito, L.A., Curtarolo, S., Nardelli, M.B. (2015). Reformulation of DFT+ U as a pseudohybrid hubbard density functional for accelerated materials discovery. Physical Review X. 5 (1) 011006. American Physical Society.
• Calderon, C.E., Plata, J.J., Toher, C., Oses, C., Levy, O., Fornari, M., Natan, A., Mehl, M.J., Hart, G., Nardelli, M.B., others. (2015). The AFLOW standard for high-throughput materials science calculations. Computational Materials Science. 108 233–238. Elsevier.
• Calzolari, A., Ruini, A., Catellani, A., Buongiorno Nardelli, M. (2015). Transparent Conductive Oxides as Near-IR Plasmonic Materials for Energy Conversion. Bulletin of the American Physical Society. 60 American Physical Society.
• Catellani, A., Ruini, A., Nardelli, M.B., Calzolari, A. (2015). Unconventional co-existence of plasmon and thermoelectric activity in In: ZnO nanowires. RSC Advances. 5 (56) 44865–44872. Royal Society of Chemistry.
• Richard H. Taylor, Frisco Rose, Cormac Toher, Ohad Levy, Marco Buongiorno Nardelli, Stefano Curtarolo. (2014).
• Cormac Toher, Jose J. Plata, Ohad Levy, Maarten de Jong, Mark Asta, Marco Buongiorno Nardelli, and Stefano Curtarolo. (2014).
• Rui Dong, Arrigo Calzolari, Rosa Di Felice, Ahmed El-Shafei, Maqbool Hussain, and Marco Buongiorno Nardelli. (2014).
• Taylor, R.H., Rose, F., Toher, C., Levy, O., Yang, K., Nardelli, M.B., Curtarolo, S. (2014). A RESTful API for exchanging materials data in the AFLOWLIB. org consortium. Computational Materials Science. 93 178–192. Elsevier.
• Toher, C., Plata, J.J., Levy, O., de Jong, M., Asta, M., Nardelli, M.B., Curtarolo, S. (2014). High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model. Physical Review B. 90 (17) 174107. American Physical Society.
• Dong, R., Calzolari, A., di Felice, R., El-Shafei, A., Hussain, M., Buongiorno Nardelli, M. (2014). Optical Enhancement in Heteroleptic Ru (II) Polypyridyl Complexes Using Electron-Donor Ancillary Ligands. The Journal of Physical Chemistry C. 118 (17) 8747–8755. American Chemical Society.
• Curtarolo, S. (2014). Using your own computer to search for novel materials (with a little help from the aflowlib. org consortium online library). Bulletin of the American Physical Society. 59 American Physical Society.
• Arrigo Calzolari and Marco Buongiorno Nardelli. (2013). Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach.
• Calzolari, A., Nardelli, M.B. (2013). Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach. Scientific Reports. 3 Nature Publishing Group.
• Luis A. Agapito, Andrea Ferretti, Arrigo Calzolari, Stefano Curtarolo and Marco Buongiorno Nardelli. (2013). Effective and accurate representation of extended Bloch states on finite Hilbert spaces.
• Agapito, L.A., Ferretti, A., Calzolari, A., Curtarolo, S., Nardelli, M.B. (2013). Effective and accurate representation of extended Bloch states on finite Hilbert spaces. Physical Review B. 88 (16) 165127. American Physical Society.
• Meng Miao, Marco Buongiorno Nardelli, Qi Wang and Yingchun Liu. (2013). First principle study of the permeability of graphene to hydrogen atoms.
• Miao, M., Nardelli, M.B., Wang, Q., Liu, Y. (2013). First principles study of the permeability of graphene to hydrogen atoms. Physical Chemistry Chemical Physics. 15 (38) 16132–16137. Royal Society of Chemistry.
• Hu, Minmin; Linder, Douglas; Buongiorno Nardelli, Marco; Striolo, Alberto. (2013). Hydrogen Adsorption on Platinum–Gold Bimetallic Nanoparticles: A Density Functional Theory Study.
• Hu, M., Linder, D.P., Buongiorno Nardelli, M., Striolo, A. (2013). Hydrogen adsorption on platinum–gold bimetallic nanoparticles: A density functional theory study. The Journal of Physical Chemistry C. 117 (29) 15050–15060. American Chemical Society.
• Li, X., Mullen, J.T., Jin, Z., Borysenko, K.M., Nardelli, M.B., Kim, K.W. (2013). Intrinsic electrical transport properties of monolayer silicene and MoS 2 from first principles. Physical Review B. 87 (11) 115418. American Physical Society.
• Xiaodong Li, Jeffrey T. Mullen, Zhenghe Jin, Kostyantyn M. Borysenko, M. Buongiorno Nardelli and Ki Wook Kim. (2013). Intrinsic electrical transport properties of monolayer silicene and MoS2 from first principles.
• Li, X., Mullen, J.T., Jin, Z., Borysenko, K.M., Nardelli, M.B., Kim, K.W. (2013). Intrinsic electrical transport properties of monolayer silicene and MoS2 from first principles. Physical Review B. 87 (11)
• Pronschinske, A., Bruce, R.C., Lewis, G., Chen, Y., Calzolari, A., Buongiorno-Nardelli, M., Shultz, D.A., You, W., Dougherty, D.B. (2013). Iron (II) spin crossover films on Au (111): scanning probe microscopy and photoelectron spectroscopy. Chemical Communications. 49 (89) 10446–10452. Royal Society of Chemistry.
• A. Pronschinske, R. Bruce, G. Lewis, Y. Chen, A. Calzolari, M. Buongiorno Nardelli, D.A. Shultz, W. You, and D.B. Dougherty. (2013). Iron (II) Spin Crossover Films on Au(111) : Scanning Probe Microscopy and Photoelectron Spectroscopy.
• Pronschinske, Alex; Chen, Yifeng; Lewis, Geoffrey; Calzolari, Arrigo; Shultz, David; Buongiorno Nardelli, Marco; Dougherty, Daniel. (2013). Modification of Molecular Spin Crossover in Ultra-Thin Film.
• Pronschinske, A., Chen, Y., Lewis, G.F., Shultz, D.A., Calzolari, A., Buongiorno Nardelli, M., Dougherty, D.B. (2013). Modification of molecular spin crossover in ultrathin films. Nano Letters. 13 (4) 1429–1434. American Chemical Society.
• G. De Marzi, L. Morici, L. Muzzi, A. della Corte and M. Buongiorno Nardelli. (2013). Strain sensitivity and superconducting properties of Nb3Sn from first principles calculations.
• De Marzi, G., Morici, L., Muzzi, L., della Corte, A., Nardelli, M.B. (2013). Strain sensitivity and superconducting properties of Nb3Sn from first principles calculations. Journal of Physics: Condensed Matter. 25 (13) 135702. IOP Publishing.
• S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy. (2013). The high-throughput highway to computational materials design.
• Curtarolo, S., Hart, G.L., Nardelli, M.B., Mingo, N., Sanvito, S., Levy, O. (2013). The high-throughput highway to computational materials design. Nature Materials. 12 (3) 191. Nature Publishing Group.
• Xu, S., Jayasekera, T., Buongiorno Nardelli, M. (2012). Bulletin of the American Physical Society. 57 American Physical Society.
• Kesong Yang, Wahyu Setyawan, Shidong Wang, Marco Buongiorno Nardelli, and Stefano Curtarolo. (2012). A search model for topological insulators with high-throughput robustness descriptor,.
• Yang, K., Setyawan, W., Wang, S., Nardelli, M.B., Curtarolo, S. (2012). A search model for topological insulators with high-throughput robustness descriptors. Nature Materials. 11 (7) 614-619.
• Calzolari, A., Jayasekera, T., Kim, K.W., Nardelli, M.B. (2012). Ab initio thermal transport properties of nanostructures from density functional perturbation theory. Journal of Physics: Condensed Matter. 24 (49) 492204. IOP Publishing.
• Meng Miao, Ying-Chun Liu, Qi Wang, Tao Wu, Liping Huang, Keith Gubbins, and Marco Buongiorno Nardelli,. (2012). Activation of water on the TiO2 (110) surface: the case of Ti adatoms.
• Miao, M., Liu, Y., Wang, Q., Wu, T., Huang, L., Gubbins, K.E., Nardelli, M.B. (2012). Activation of water on the TiO2 (110) surface: The case of Ti adatoms. The Journal of Chemical Physics. 136 (6) 064703. AIP.
• Curtarolo, S., Setyawan, W., Wang, S., Xue, J., Yang, K., Taylor, R.H., Nelson, L.J., Hart, G.L., Sanvito, S., Buongiorno-Nardelli, M., others. (2012). AFLOWLIB. ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science. 58 227–235. Elsevier.
• Stefano Curtarolo, Wahyu Setyawan, Richard H. Taylor, Shidong Wang, Junkai Xue, Kesong Yang, Gus L. W. Hart, Stefano Sanvito, Marco Buongiorno Nardelli, Natalio Mingo, and Ohad Levy. (2012). AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations.
• Sidorov, A.N., Gaskill, K., Buongiorno Nardelli, M., Tedesco, J.L., Myers-Ward, R.L., Eddy, Jr, C.R., Jayasekera, T., Kim, K.W., Jayasingha, R., Sherehiy, A., others. (2012). Charge transfer equilibria in ambient-exposed epitaxial graphene on (000 1) 6 H-SiC. Journal of Applied Physics. 111 (11) 113706. AIP.
• Sidorov, A.N., Gaskill, K., Nardelli, M.B., Tedesco, J.L., Myers-Ward, R.L., Eddy, Charles R., Jr., Jayasekera, T., Kim, K.W., Jayasingha, R., Sherehiy, A., Stallard, R., Sumanasekera, G.U. (2012). Charge transfer equilibria in ambient-exposed epitaxial graphene on (000(1)over-bar) 6 H-SiC. Journal of Applied Physics. 111 (11)
• A. N. Sidorov, D. K. Gaskill, M. Buongiorno Nardelli, J. L. Tedesco, R. L. Myers-Ward, C. R. Eddy Jr., T. Jayasekera, K. W. Kim, R. Jayasingha,A. Sherehiy,R. Stallard,and G. U. Sumanasekera. (2012). Charge transfer equilibria in ambient-exposed epitaxial graphene on (000-1) 6H-SiC,.
• Calzolari, A., Chen, Y., Lewis, G.F., Dougherty, D.B., Shultz, D., Buongiorno Nardelli, M. (2012). Complex materials for molecular spintronics applications: cobalt bis (dioxolene) valence tautomers, from molecules to polymers. The Journal of Physical Chemistry B. 116 (43) 13141–13148. American Chemical Society.
• V. Ranjan, Marco Buongiorno Nardelli, and J. Bernholc. (2012). Electric field induced phase transitions in polymers: A novel mechanism for high speed energy storage.
• Ranjan, V., Nardelli, M.B., Bernholc, J. (2012). Electric field induced phase transitions in polymers: a novel mechanism for high speed energy storage. Physical Review Letters. 108 (8) 087802. American Physical Society.
• Andreas Sandin, Thushari Jayasekera, J. E. Rowe, Ki Wook Kim, M. Buongiorno Nardelli, Daniel B. Dougherty. (2012). Multiple coexisting intercalation structures of sodium in epitaxial graphene-SiC interfaces.
• Sandin, A., Jayasekera, T., Rowe, J., Kim, K.W., Nardelli, M.B., Dougherty, D.B. (2012). Multiple coexisting intercalation structures of sodium in epitaxial graphene-SiC interfaces. Physical Review B. 85 (12) 125410. American Physical Society.
• R. Mao, T. Jayasekera, A. Calzolari, B. D. Kong, K. W. Kim, and M. Buongiorno Nardelli. (2012). Phonon Engineering in Nanostructures: Controlling Interfacial Thermal Resistance in Graphene/Dielectric Heterojunctions,.
• Mao, R., Kong, B.D., Kim, K.W., Jayasekera, T., Calzolari, A., Buongiorno Nardelli, M. (2012). Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions. Applied Physics Letters. 101 (11) 113111. AIP.
• Sidorov, A.N., Gaskill, K., Buongiorno Nardelli, M., Tedesco, J.L., Myers-Ward, R.L., Eddy, Jr, C.R., Jayasekera, T., Wook Kim, K., Jayasingha, R., Sherehiy, A., others. (2012). Publisher’s Note:“Charge transfer equilibria in ambient-exposed epitaxial graphene on (000 1) 6 H-SiC”[J. Appl. Phys. 111, 113706 (2012)]. Journal of Applied Physics. 112 (2) 029908. AIP.
• Santiso, E.E., Huang, L., Kostov, M.K., George, A.M., Gubbins, K.E., Nardelli, M.B. (2011). Ab initio Simulations of Chemical Reactions in Nanostructured Carbon Materials. Other. 42 (24) WILEY-VCH Verlag.
• Morrow, B.H., Resasco, D.E., Striolo, A., Nardelli, M.B. (2011). CO adsorption on noble metal clusters: Local environment effects. The Journal of Physical Chemistry C. 115 (13) 5637–5647. American Chemical Society.
• Morrow, Brian; Resasco, Daniel; Striolo, Alberto; Buongiorno Nardelli, Marco,. (2011). CO Adsorption on Noble Metal Clusters: Local-Environment Effects.
• Saito, Y., Omura, S. (2011). Domain competition during ballistic deposition: effect of surface diffusion and surface patterning. Physical Review E. 84 (2) 021601. American Physical Society.
• X. Li, K. M. Borysenko, J. Mullen, M. Buongiorno Nardelli, K. W. Kim. (2011). Electron transport properties of bilayer graphene.
• Li, X., Borysenko, K., Nardelli, M.B., Kim, K.W. (2011). Electron transport properties of bilayer graphene. Physical Review B. 84 (19) 195453. American Physical Society.
• K. M. Borysenko, J. T. Mullen, X. Li, Y. G. Semenov, J. M. Zavada, M. Buongiorno Nardelli, and K. W. Kim. (2011). Electron-phonon interactions in bilayer graphene.
• Borysenko, K., Mullen, J., Li, X., Semenov, Y., Zavada, J., Nardelli, M.B., Kim, K. (2011). Electron-phonon interactions in bilayer graphene. Physical Review B. 83 (16) 161402. American Physical Society.
• Jayasekera, T., Xu, S., Kim, K., Nardelli, M.B. (2011). Electronic properties of the graphene/6H-SiC (000 1) interface: A first-principles study. Physical Review B. 84 (3) 035442. American Physical Society.
• Thushari Jayasekera, S. Xu, K. W. Kim, and M. Buongiorno Nardelli. (2011). Electronic properties of the graphene/6H-SiC(000-1) interface: A first-principles study,.
• Lucas, L.A., Saeki, O. (2011). Recent Issues. Other. 11 (5) 3043–3064.
• Sandin, A., Jayasekera, T., Kim, K.W., Nardelli, M.B., Dougherty, D.B., others. (2011). Unexpected Structures for Intercalation of Sodium in Epitaxial Graphene-SiC Interfaces. Other.
• Thushari Jayasekera, B. D. Kong, K. W. Kim, and M. Buongiorno Nardelli. (2010). Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001).
• Jayasekera, T., Kong, B.D., Kim, K.W., Nardelli, M.B. (2010). Band engineering and magnetic doping of epitaxial graphene on SiC (0001). Physical Review Letters. 104 (14) 146801. American Physical Society.
• Santagata, N.M., Lakhani, A.M., Davis, B.F., Luo, P., Buongiorno Nardelli, M., Pearl, T.P. (2010). Chiral Steering of Molecular Organization in the Limit of Weak Adsorbate- Substrate Interactions: Enantiopure and Racemic Tartaric Acid Domains on Ag (111). The Journal of Physical Chemistry C. 114 (19) 8917–8925. ACS Publications.
• Santagata, Nancy; Lakhani, Amit; Davis, Bryce; Luo, Pengshun; Buongiorno Nardelli, Marco; Pearl, Thomas. (2010). Chiral Steering of Molecular Organization in the Limit of Weak Adsorbate-Substrate Interactions: Enantiopure and Racemic Tartaric Acid Domains on Ag(111).
• Liu, Y., Huang, L., Gubbins, K.E., Nardelli, M.B. (2010). Dissociation of water over Ti-decorated C 60. The Journal of Chemical Physics. 133 (8) 084510. AIP.
• Yingchun Liu, Liping Huang, Keith Gubbins, and Marco Buongiorno Nardelli. (2010). Dissociation of Water over Ti-Decorated C60.
• Borysenko, K., Mullen, J., Li, X., Semenov, Y., Zavada, J., Nardelli, M.B., Kim, K. (2010). Electron-Phonon Interactions in Bilayer Graphene: A First Principles Approach. Other.
• K. M. Borysenko, J. T. Mullen, E. A. Barry, S. Paul, Y. G. Semenov, J. M. Zavada, M. Buongiorno Nardelli and K. W. Kim. (2010). First Principles Analysis of Electron-Phonon Interaction in Graphene.
• Borysenko, K.M., Mullen, J.T., Barry, E., Paul, S., Semenov, Y.G., Zavada, J., Nardelli, M.B., Kim, K.W. (2010). First-principles analysis of electron-phonon interactions in graphene. Physical Review B. 81 (12) 121412. American Physical Society.
• X. Li, E. A. Barry, J. M. Zavada, M. Buongiorno Nardelli, K. W. Kim. (2010). Influence of Carrier-Carrier Scattering on Electron Transport in Monolayer Graphene.
• Li, X., Barry, E., Zavada, J., Nardelli, M.B., Kim, K. (2010). Influence of electron-electron scattering on transport characteristics in monolayer graphene. Applied Physics Letters. 97 (8) 082101. AIP.
• V. Ranjan, L. Yu, Serge Nakhmanson, Jerry Bernholc and M. Buongiorno Nardelli. (2010). Polarization effects and phase equilibria in high-energy-density polyvinylidene-fluoride-based polymers.
• Ranjan, V., Yu, L., Nakhmanson, S., Bernholc, J., Nardelli, M.B. (2010). Polarization effects and phase equilibria in high-energy-density polyvinylidene-fluoride-based polymers. Other. 66 (5) 553–557. International Union of Crystallography.
• S. Paul and M. Buongiorno Nardelli. (2010). Rational computational design of optimal catalytic surfaces.
• Paul, S., Nardelli, M.B. (2010). Rational computational design of optimal catalytic surfaces. Applied Physics Letters. 97 (23) 233108. AIP.
• Martelli, B. (2010). Recent Issues. Other. 10 (2) 1107–1164.
• Li, X., Barry, E., Zavada, J., Buongiorno Nardelli, M., Kim, K. (2010). Surface polar phonon dominated electron transport in graphene. Applied Physics Letters. 97 (23) 232105. AIP.
• X. Li, E. A. Barry, J. M. Zavada, M. Buongiorno Nardelli, K. W. Kim. (2010). Surface Polar Phonon Dominated Electron Transport in Graphene,.
• Chen, Y., Jayasekera, T., Calzolari, A., Kim, K., Nardelli, M.B. (2010). Thermoelectric properties of graphene nanoribbons, junctions and superlattices. Journal of Physics: Condensed Matter. 22 (37) 372202. IOP Publishing.
• Y. Chen, T. Jayasekera, A. Calzolari, K.W. Kim and M. Buongiorno Nardelli. (2010). Thermoelectric properties of graphene nanoribbons, junctions and superlattics,.
• Huang, L., Liu, Y., Gubbins, K.E., Nardelli, M.B. (2010). Ti-decorated C 60 as catalyst for hydrogen generation and storage. Applied Physics Letters. 96 (6) 063111. AIP.
• Kong, B.D., Paul, S., Nardelli, M.B., Kim, K.W. (2009). First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene. Physical Review B. 80 (3) 033406. American Physical Society.
• Yu, L., Ranjan, V., Nardelli, M.B., Bernholc, J. (2009). First-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces. Physical Review B. 80 (16) 165432. American Physical Society.
• Huang, L., Rocca, D., Baroni, S., Gubbins, K.E., Nardelli, M.B. (2009). Molecular design of photoactive acenes for organic photovoltaics. The Journal of Chemical Physics. 130 (19) 194701. AIP.
• Paul, S., Santiso, E.E., Nardelli, M.B. (2009). Sequestration and selective oxidation of carbon monoxide on graphene edges. Journal of Physics: Condensed Matter. 21 (35) 355008. IOP Publishing.
• Pantano, A., Buongiorno Nardelli, M. (2009). Simulation of the electromechanical behavior of multiwall carbon nanotubes. ACS Nano. 3 (10) 3266–3272. American Chemical Society.
• Calzolari, A., Jin, W., Reutt-Robey, J.E., Buongiorno Nardelli, M. (2009). Substrate-Mediated Intermolecular Hybridization in Binary Phthalocyanine Superstructures. The Journal of Physical Chemistry C. 114 (2) 1041–1045. ACS Publications.
• Santiso, E.E., Buongiorno Nardelli, M., Gubbins, K.E. (2008). A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons. The Journal of Chemical Physics. 128 (3) 034704. AIP.
• Huang, L., Santiso, E.E., Nardelli, M.B., Gubbins, K.E. (2008). Catalytic role of carbons in methane decomposition for CO-and CO 2-free hydrogen generation. The Journal of Chemical Physics. 128 (21) 214702. AIP.
• Kim, G., Wang, S., Lu, W., Buongiorno Nardelli, M., Bernholc, J. (2008). Effects of end group functionalization and level alignment on electron transport in molecular devices. The Journal of Chemical Physics. 128 (2) 024708. AIP.
• Yu, L., Ranjan, V., Lu, W., Bernholc, J., Nardelli, M.B. (2008). Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations. Physical Review B. 77 (24) 245102. American Physical Society.
• Núnez, M., Buongiorno Nardelli, M. (2008). Interface phase and tuning of polarization in metal-ferroelectric junctions: A theoretical study. Applied Physics Letters. 92 (25) 252903. AIP.
• Santiso, E.E., Nardelli, M.B., Gubbins, K.E. (2008). Isomerization kinetics of small hydrocarbons in confinement. Other. 14 (2-3) 181–188. Springer US.
• Nunez, M., Nardelli, M.B. (2008). Onset of ferrielectricity and the hidden nature of nanoscale polarization in ferroelectric thin films. Physical Review Letters. 101 (10) 107603. American Physical Society.
• Calzolari, A., Ferretti, A., Nardelli, M.B. (2007). Ab initio correlation effects on the electronic and transport properties of metal (II)-phthalocyanine-based devices. Nanotechnology. 18 (42) 424013. IOP Publishing.
• Bernholc, J., Lu, W., Nakhmanson, S., Hahn, P., Meunier, V., Buongiorno Nardelli, M., Schmidt, W. (2007). Atomic scale design of nanostructures. Molecular Physics. 105 (2-3) 147–156. Taylor & Francis Group.
• Santiso, E.E., Kostov, M.K., George, A.M., Nardelli, M.B., Gubbins, K.E. (2007). Confinement effects on chemical reactions—Toward an integrated rational catalyst design. Applied Surface Science. 253 (13) 5570–5579. North-Holland.
• Stekolnikov, A.A., Seino, K., Bechstedt, F., Wippermann, S., Schmidt, W.G., Calzolari, A., Nardelli, M.B. (2007). Hexagon versus trimer formation in In nanowires on Si (111): Energetics and quantum conductance. Physical Review Letters. 98 (2) 026105. American Physical Society.
• Ranjan, V., Yu, L., Nardelli, M.B., Bernholc, J. (2007). Phase equilibria in high energy density PVDF-based polymers. Physical Review Letters. 99 (4) 047801. American Physical Society.
• Wippermann, S., Schmidt, W., Calzolari, A., Nardelli, M.B., Stekolnikov, A.A., Seino, K., Bechstedt, F. (2007). Quantum conductance of In nanowires on Si (111) from first principles calculations. Surface Science. 601 (18) 4045–4047. North-Holland.
• Nardelli, M.B. (2006). Computation “is” Physics!: Computational Physics: Nicholas J. Giordano and Hisao Nakanishi. The Physics Teacher. 44 (7) 480–480. American Association of Physics Teachers.
• Santiso, E.E., George, A.M., Gubbins, K.E., Buongiorno Nardelli, M. (2006). Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde. The Journal of Chemical Physics. 125 (8) 084711. AIP.
• Nunez, M., Nardelli, M.B. (2006). First-principles theory of metal-alkaline earth oxide interfaces. Physical Review B. 73 (23) 235422. American Physical Society.
• Nunez, M., Nardelli, M.B. (2006). Tuning the Schottky barrier height in metal–alkaline earth oxide interfaces. Physica Status Solidi (b). 243 (9) 2081–2084. Wiley Online Library.
• Nardelli, M.B., Nakhmanson, S., Meunier, V. (2005). 21 Polarization in Nanotubes and Nanotubular Structures.
• Santiso, E.E., George, A.M., Turner, C.H., Kostov, M.K., Gubbins, K.E., Buongiorno-Nardelli, M., Sliwinska-Bartkowiak, M. (2005). Adsorption and catalysis: The effect of confinement on chemical reactions. Applied Surface Science. 252 (3) 766–777. North-Holland.
• Lee, Y., Nardelli, M.B., Marzari, N. (2005). Band structure and quantum conductance of nanostructures from maximally localized wannier functions: The case of functionalized carbon nanotubes. Physical Review Letters. 95 (7) 076804. American Physical Society.
• Zhao, Q., Buongiorno Nardelli, M., Lu, W., Bernholc, J. (2005). Carbon nanotube- metal cluster composites: a new road to chemical sensors?. Nano Letters. 5 (5) 847–851. American Chemical Society.
• Nakhmanson, S., Nardelli, M.B., Bernholc, J. (2005). Collective polarization effects in $β$-polyvinylidene fluoride and its copolymers with tri-and tetrafluoroethylene. Physical Review B. 72 (11) 115210. APS.
• Edmonds, K., Boguslawski, P., Wang, K., Campion, R., Novikov, S., Farley, N., Gallagher, B., Foxon, C., Sawicki, M., Dietl, T., others. (2005). Comment on" Mn interstitial diffusion in (Ga, Mn) As"-Reply. Physical Review Letters. 94 13.
• Lee, Y., Nardelli, M.B., Marzari, N. (2005). Condensed Matter: Electronic Properties, etc.-Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes. Physical Review Letters. 95 (7) 76804–76804. [Woodbury, NY, etc.] American Physical Society..
• Kostov, M., Santiso, E., George, A., Gubbins, K.E., Nardelli, M.B. (2005). Dissociation of water on defective carbon substrates. Physical Review Letters. 95 (13) 136105. American Physical Society.
• Edmonds, K., Bogusawski, P., Wang, K., Campion, R., Novikov, S., Farley, N., Gallagher, B., Foxon, C., Sawicki, M., Dietl, T., others. (2005). Edmonds et al. Reply. Physical Review Letters. 94 (13) 139702. American Physical Society.
• Santiso, E.E., George, A.M., Sliwinska-bartkowiak, M., Nardelli, M.B., Gubbins, K.E. (2005). Effect of confinement on chemical reactions. Other. 11 349–354. Springer Netherlands.
• Calzolari, A., Nardelli, M.B. (2005). First principles theory of artificial metal chains on NiAl (110) surface. Physical Review B. 72 (4) 045416. APS.
• Ferretti, A., Calzolari, A., Di Felice, R., Manghi, F., Caldas, M.J., Nardelli, M.B., Molinari, E. (2005). First-principles theory of correlated transport through nanojunctions. Physical Review Letters. 94 (11) 116802. American Physical Society.
• Nakhmanson, S.M., Nardelli, M.B., Bernholc, J. (2004). Ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers. Physical Review Letters. 92 (11) 115504. American Physical Society.
• Calzolari, A., Marzari, N., Souza, I., Nardelli, M.B. (2004). Ab initio transport properties of nanostructures from maximally localized Wannier functions. Physical Review B. 69 (3) 035108. American Physical Society.
• Lee, Y., Nardelli, M.B., Marzari, N. (2004). Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations.
• Parks, D., Gravel, J. (2004). Corner detection. International Journal of Computer Vision. 1–17.
• Buongiorno Nardelli, M., Walker, F., McKee, R. (2004). Crystalline oxides on semiconductors: a future for the nanotransistor. Physica Status Solidi (b). 241 (10) 2279–2286. WILEY-VCH Verlag.
• Pantano, A., Parks, D.M., Boyce, M.C., Nardelli, M. (2004). Effects of Mechanical Deformations on the Electrical Properties of Single and Multiwall Carbon Nanotubes. Bulletin of the American Physical Society. 49 (1)
• Calzolari, A., Marzari, N., Souza, I., Nardelli, M.B. (2004). Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Ab initio transport properties of nanostructures from maximally localized Wannier functions. Other. 69 (3) 35108–35108. Woodbury, NY: published by the American Physical Society through the American Institute of Physics, c1998-.
• Pantano, A., Parks, D., Boyce, M., Buongiorno Nardelli, M. (2004). Mixed finite element-tight-binding electromechanical analysis of carbon nanotubes. Journal of Applied Physics. 96 (11) 6756–6760. AIP.
• Edmonds, K., Bogusawski, P., Wang, K., Campion, R.P., Novikov, S., Farley, N., Gallagher, B., Foxon, C., Sawicki, M., Dietl, T., others. (2004). Mn Interstitial Diffusion in (G a, M n) A s. Physical Review Letters. 92 (3) 037201. American Physical Society.
• Nardelli, M., Moghadam, N., Shelton, W., Stocks, G., Walker, F., Chisholm, M., Mckee, R. (2004). Structure and Electrodynamics at a Crystalline Oxide-Semiconductor Heterojunction: Dipole Charges and the" Coulomb Buffer" in the Si (001): SrSi 2: SrO Interface. Other. 29 (3) 707. MATERIALS RESEARCH SOCIETY OF JAPAN.
• Bernholc, J., Nakhmanson, S.M., Nardelli, M.B., Meunier, V. (2004). Understanding and enhancing polarization in complex materials. Computing in Science & Engineering. 6 (6) 12–21. IEEE.
• Fattebert, J., Nardelli, M.B. (2003). Finite difference methods for ab initio electronic structure and quantum transport calculations of nanostructures. Other. 10 571–612. Elsevier.
• Hernandez, E., Meunier, V., Smith, B., Rurali, R., Terrones, H., Buongiorno Nardelli, M., Terrones, M., Luzzi, D.E., Charlier, J. (2003). Fullerene coalescence in nanopeapods: a path to novel tubular carbon. Nano Letters. 3 (8) 1037–1042. American Chemical Society.
• Meunier, V., Nardelli, M.B., Bernholc, J., Zacharia, T., Charlier, J. (2003). Response to“Comment on‘Intrinsic electron transport properties of carbon nanotube Y junctions’ ”[Appl. Phys. Lett. 83, 1674(2003)]. Applied Physics Letters. 83 (8) 1676. New York [etc.] American Institute of Physics..
• Nakhmanson, S.M., Calzolari, A., Meunier, V., Bernholc, J., Nardelli, M.B. (2003). Spontaneous polarization and piezoelectricity in boron nitride nanotubes. Physical Review B. 67 (23) 235406. American Physical Society.
• McKee, R., Walker, F., Nardelli, M.B., Shelton, W., Stocks, G. (2003). The interface phase and the Schottky barrier for a crystalline dielectric on silicon. Science. 300 (5626) 1726–1730. American Association for the Advancement of Science.
• Meunier, V., Roland, C., Bernholc, J., Nardelli, M.B. (2002). Electronic and field emission properties of boron nitride/carbon nanotube superlattices. Applied Physics Letters. 81 (1) 46–48. AIP.
• Meunier, V., Nardelli, M.B., Shelton, W., Roland, C., Bernholc, J., Zacharia, T. (2002). Field emission properties of BN/C and BN@ C hybrid nanotubes. Other. 739 Cambridge University Press.
• Meunier, V., Nardelli, M.B., Bernholc, J., Zacharia, T., Charlier, J. (2002). Intrinsic electron transport properties of carbon nanotube Y-junctions. Applied Physics Letters. 81 (27) 5234–5236. AIP.
• Bernholc, J., Brenner, D., Buongiorno Nardelli, M., Meunier, V., Roland, C. (2002). Mechanical and electrical properties of nanotubes. Annual Review of Materials Research. 32 (1) 347–375. Annual Reviews 4139 El Camino Way, PO Box 10139, Palo Alto, CA 94303-0139, USA.
• Zhao, Q., Nardelli, M.B., Bernholc, J. (2002). Ultimate strength of carbon nanotubes: A theoretical study. Physical Review B. 65 (14) 144105. American Physical Society.
• Bernholc, J., Briggs, E., Nardelli, M.B., Fattebert, J., Ramamoorthy, M., Schmidt, W., Sullivan, D. (2001). Large-scale, multilevel solutions of Kohn-Sham equations: methodology and applications. Other. 177 65–89. IOS PRESS.
• Nardelli, M.B., Fattebert, J., Bernholc, J. (2001). O (N) real-space method for ab initio quantum transport calculations: Application to carbon nanotube–metal contacts. Physical Review B. 64 (24) 245423. American Physical Society.
• Nardelli, M.B., Fattebert, J., Bernholc, J. (2001). Quantum transport in nanotube-based structures. Other. 706 Cambridge University Press.
• Meunier, V., Nardelli, M.B., Roland, C., Bernholc, J. (2001). Structural and electronic properties of carbon nanotube tapers. Physical Review B. 64 (19) 195419. American Physical Society.
• Nardelli, M.B., Fattebert, J., Bernholc, J. (2001). Surface physics, low-dimensional systems, and related topics-O (N) real-space method for ab initio quantum transport calculations: Application to carbon nanotube-metal contacts. Other. 64 (24) 245423–245423. Woodbury, NY: published by the American Physical Society through the American Institute of Physics, c1998-.
• Roland, C., Nardelli, M.B., Wang, J., Guo, H. (2000). Dynamic conductance of carbon nanotubes. Physical Review Letters. 84 (13) 2921. American Physical Society.
• Bernholc, J., Briggs, E., Bungaro, C., Nardelli, M.B., FATIEBERT, J., Rapcewicz, K., Roland, C., Schmidt, W., Zhao, Q. (2000). Large-scale applications of real-space multigrid methods to surfaces, nanotubes, and quantum transport. Other. 217 (1) 685–702. ACADEMIC VERLAG GMBH.
• Nardelli, M.B., Fattebert, J., Orlikowski, D., Roland, C., Zhao, Q., Bernholc, J. (2000). Mechanical properties, defects and electronic behavior of carbon nanotubes. Carbon. 38 (11) 1703–1711. Pergamon.
• Roland, C., Bernholc, J., Brabec, C., Nardelli, M.B., Maiti, A. (2000). Theoretical investigations of carbon nanotube growth. Molecular Simulation. 25 (1-2) 1–12. Taylor & Francis Group.
• Orlikowski, D., Nardelli, M.B., Bernholc, J., Roland, C. (2000). Theoretical STM signatures and transport properties of native defects in carbon nanotubes. Physical Review B. 61 (20) 14194. American Physical Society.
• Paulson, S., Helser, A., Nardelli, M.B., Taylor, R., Falvo, M., Superfine, R., Washburn, S. (2000). Tunable resistance of a carbon nanotube-graphite interface. Science. 290 (5497) 1742–1744. American Association for the Advancement of Science.
• Orlikowski, D., Nardelli, M.B., Bernholc, J., Roland, C. (1999). Ad-dimers on strained carbon nanotubes: A new route for quantum dot formation?. Physical Review Letters. 83 (20) 4132. American Physical Society.
• Bernholc, J., Nardelli, M.B., Fattebert, J., Orlikowski, D., Roland, C., Rosef, F., Zhao, Q. (1999). Atomic Transformations and Quantum Transport in Carbon Nanotubes. Other. 593 Cambridge University Press.
• Nardelli, M.B. (1999). Electronic transport in extended systems: Application to carbon nanotubes. Physical Review B. 60 (11) 7828. APS.
• Orlikowski, D., Nardelli, M.B., Bernholc, J., Roland, C. (1999). Formation of Nanotube-Based Quantum Dots With Strain and Addimers. Other. 593 Cambridge University Press.
• Nardelli, M.B., Bernholc, J. (1999). Mechanical deformations and coherent transport in carbon nanotubes. Physical Review B. 60 (24) R16338. American Physical Society.
• Nardelli, M.B., Yakobson, B.I., Bernholc, J. (1998). Brittle and ductile behavior in carbon nanotubes. Physical Review Letters. 81 (21) 4656. American Physical Society.
• Nardelli, M.B., Brabec, C., Maiti, A., Roland, C., Bernholc, J. (1998). Lip-lip interactions and the growth of multiwalled carbon nanotubes. Physical Review Letters. 80 (2) 313. American Physical Society.
• Nardelli, M.B., Yakobson, B.I., Bernholc, J. (1998). Mechanism of strain release in carbon nanotubes. Physical Review B. 57 (8) R4277. American Physical Society.
• Nardelli, M.B., Roland, C., Bernholc, J. (1998). Theoretical bounds for multiwalled carbon nanotube growth. Chemical Physics Letters. 296 (5) 471–476. North-Holland.
• Bernholc, J., Brabec, C., Buongiorno Nardelli, M., Maiti, A., Roland, C., Yakobson, B. (1998). Theory of growth and mechanical properties of nanotubes. Applied Physics A: Materials Science & Processing. 67 (1) 39–46. Springer Berlin/Heidelberg.
• Buongiorno Nardelli, M., Rapcewicz, K., Bernholc, J. (1997). Polarization field effects on the electron-hole recombination dynamics in In 0.2 Ga 0.8 N/In 1- x Ga x N multiple quantum wells. Applied Physics Letters. 71 (21) 3135–3137. AIP.
• Nardelli, M.B., Rapcewicz, K., Bernholc, J. (1997). Polarization field effects on the electron-hole recombination dynamics in In0. 2Ga0. 8N/In1-xGaxN multiple quantum wells. Applied Physics Letters. 71 (21) 3135–3137. New York [etc.] American Institute of Physics..
• Bernholc, J., Briggs, E., Sullivan, D., Brabec, C., Nardelli, M.B., Rapcewicz, K., Roland, C., Wensell, M. (1997). Real-space multigrid methods for large-scale electronic structure problems. International Journal of Quantum Chemistry. 65 (5) 531–543. John Wiley & Sons, Inc..
• Nardelli, M.B., Rapcewicz, K., Bernholc, J. (1997). Strain effects on the interface properties of nitride semiconductors. Physical Review B. 55 (12) R7323. American Physical Society.
• Nardelli, M.B., Rapcewicz, K., Bernholc, J. (1997). Theory of interfaces and surfaces in wide-gap nitrides. Other. 15 (4) 1144–1147. AVS.
• Rapcewicz, K., Nardelli, M.B., Bungaro, C., Briggs, E., Bernholc, J. (1997). Theory of Interfaces and Surfaces of Wide-Gap Nitrides. Other. 482 Cambridge University Press.
• Nardelli, M.B., Rapcewicz, K., Bernholc, J. (1997). XVIII. Strain Effects on the Interface Properties of Nitride. Other. 156.
• Nardelli, M.B. (1996). A density-functional study of van der Waals forces: He interaction with a semiconductor surface. Solid State Communications. 97 (3) 215–219. Pergamon.
• Nardelli, M.B., Cvetko, D., De Renzi, V., Floreano, L., Gotter, R., Morgante, A., Peloi, M., Tommasini, F., Danieli, R., Rossini, S., others. (1996). Ordering of a prototypical conjugated molecular system during monolayer growth on the (1$$ 2)-Au (110) surface. Physical Review B. 53 (3) 1095. APS.
• Bernholc, J., Boguslawski, P., Briggs, E., Nardelli, M.B., Chen, B., Rapcewicz, K., Zhang, Z. (1996). Theory of Defects, Doping, Surfaces and Interfaces in Wide Gap Nitrides. Other. 423 Cambridge University Press.
• Nardelli, M.B., Rapcewicz, K., Briggs, E., Bungaro, C., Bernholc, J. (1996). Theory of interfaces in wide-gap nitrides. Other. 449 Cambridge University Press.
• Nardelli, M.B., Cvetko, D., De Renzi, V., Floreano, L., Gotter, R., Morgante, A., Peloi, M., Tommasini, F., Danieli, R., Rossini, S., others. (1996). Ultra-high-vacuum single-layer formation of $α$-hexathienyl on the (1$$ 2) Au (110) surface. Synthetic Metals. 76 (1) 173–176. Elsevier.
• Nardelli, M.B., Baroni, S., Giannozzi, P. (1995). High-pressure low-symmetry phases of cesium halides. Physical Review B. 51 (13) 8060. American Physical Society.
• Nardelli, M.B., Cvetko, D., De Renzi, V., Floreano, L., Morgante, A., Peloi, M., Tommasini, F. (1995). Low-energy vibrations at the InSb (110) surface. Physical Review B. 52 (23) 16720. APS.
• Nardelli, M.B., Baroni, S., Giannozzi, P. (1994). High-Pressure Low-Symmetry Phases of Cesium Halides from First Principle Techniques. Other.
• Buongiorno Nardelli, M., others. (1993). Phonon softening and high-pressure low-simmetry phases of cesium halides from first-principles techniques. SISSA Library.
• Nardelli, M.B., Finocchi, F., Palummo, M., Di Felice, R., Bertoni, C.M., Bernardini, F., Ossicini, S. (1992). Hydrogen covered Si (111) surfaces. Surface Science. 269 879–885. North-Holland.
• Nardelli, M.B., Baroni, S., Giannozzi, P. (1992). Phonon softening and high-pressure low-symmetry phases of cesium iodide. Physical Review Letters. 69 (7) 1069. American Physical Society.
• Bertoni, C., Finocchi, F., Bernardini, F., Nardelli, M.B. (1991). Hydrogen on semiconductor surfaces: theory of the electronic structure. Physica B: Condensed Matter. 170 (1-4) 429–435. North-Holland.
• Buongiorno Nardelli, M. (1991). Phonon softening and low-symmetry phases of CsI at very high pressure: Landau theory and first-principles calculations.. SISSA.
• Bertoni, C., Nardelli, M.B., Bernardini, F., Finocchi, F., Molinari, E. (1990). Chemisorption of H on GaAs (110): a first-principles calculation. Other. 13 (7) 653. IOP Publishing.
• Bertoni, C., Nardelli, M.B., Molinari, E. (1990). Hydrogen adsorption on compound semiconductor surfaces. Other. 41 (1-3) 663–666. Pergamon.

Contracts, Grants and Sponsored Research

Grant - Research

• Buongiorno Nardelli, M., "UNDERSTANDING AND ENGINEERING THE MECHANISM BY WHICH POLYMER POROUS NETWORKS REDUCE PHYSICAL AGING AND PLASTICIZATION WHILE ENHANCING PERMEABILITY AND SELECTIVITY IN MICROPOROUS POLYMER MEMBRANES," sponsored by University of Oklahoma/DOE, Federal, $249617 Funded. (2023 - 2026).
• Buongiorno Nardelli, M. (Co-Principal), "Q4Q: Quantum Computation for Quantum Prediction of Materials and Molecular Properties," sponsored by Department of Energy, Federal, $450000 Funded. (2018 - 2023).
• Buongiorno Nardelli, M., "BeQuEST: Benchmarking Quantum Enhancement in Science & Technology," sponsored by University of SOuthern California/DOE, Federal, $75000 Funded. (2022 - 2023).
• Buongiorno Nardelli, M. (Co-Principal), "Topological decompositions and spectral sampling algorithms for element substitution in critical technologies," sponsored by ONR-MURI, Federal, $8572268 Funded. (2013 - 2019).
• Andreussi, O. (Principal), Buongiorno Nardelli, M. (Co-Principal), "Materials in Paintings: a Computational Science Perspective," sponsored by College of Science, University of North Texas, $5000 Funded. (2018 - 2018).
• Cundari, T.R. (Principal), Borden, W.T. (Co-Principal), Bagus, P.S. (Co-Principal), Marshall, P. (Co-Principal), Buongiorno Nardelli, M. (Co-Principal), Slaughter, L.M. (Supporting), "MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas," sponsored by National Science Foundation, Federal, $400000 Funded. (2015 - 2018).
• Buongiorno Nardelli, M. (Co-Principal), "Reciprocating Materials Design with the AFLOWLIB.org Repository," sponsored by ONR, Federal, $383037 Funded. (2014 - 2017).
• Buongiorno Nardelli, M. (Co-Principal), "Mineralogy Genome Project. Extending the aFlow repository to minerals and environmental materials with improved accuracy and fingerprinting.," sponsored by ONR, Federal, $300000 Funded. (2015 - 2016).
• Buongiorno Nardelli, M. (Principal), "Q4Q: Quantum Computation for Quantum Prediction of Materials and Molecular Properties," sponsored by University of Southern California, NFP, Funded. (2018 - 2022).
• Buongiorno Nardelli, M. (Principal), "Topological Decompositions and Spectral Sampling Algorithms for Element Substitution in Critical Technologies," sponsored by Duke University, NFP, Funded. (2013 - 2019).
• Buongiorno Nardelli, M. (Principal), "AFRL Collaboration Program - Materials and Manufacturing Research," sponsored by Clarkson Aerospace Corp, IND, Funded. (2018 - 2018).
• Buongiorno Nardelli, M. (Co-Principal), Bagus, P.S. (Co-Principal), Cundari, T.R. (Principal), Borden, W. (Co-Principal), "MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas," sponsored by National Science Foundation, FED, Funded. (2015 - 2018).
• Buongiorno Nardelli, M. (Principal), "Reciprocating Materials Design with the AFLOWLIB.org Repository," sponsored by Duke University, NFP, Funded. (2014 - 2018).
• Buongiorno Nardelli, M. (Principal), "Mineralogy Genome Project: Extending the AFLOWLIB.org Repository to Geophysical and Environmental Materials," sponsored by Duke University, NFP, Funded. (2015 - 2017).