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Marco B. Nardelli - Publications

Affiliations: 
Physics North Carolina State University, Raleigh, NC 
Area:
Nanoscience, Condensed Matter Physics
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43 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Veremyev A, Liyanage L, Fornari M, Boginski V, Curtarolo S, Butenko S, Nardelli MB. Networks of Materials: Construction and Structural Analysis Aiche Journal. DOI: 10.1002/Aic.17051  0.667
2019 Poudel Y, Sławińska J, Gopal P, Seetharaman S, Hennighausen Z, Kar S, D’souza F, Nardelli MB, Neogi A. Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling Photonics Research. 7: 1511. DOI: 10.1364/Prj.7.001511  0.365
2017 Supka AR, Lyons TE, Liyanage L, D’Amico P, Al Rahal Al Orabi R, Mahatara S, Gopal P, Toher C, Ceresoli D, Calzolari A, Curtarolo S, Nardelli MB, Fornari M. AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians Computational Materials Science. 136: 76-84. DOI: 10.1016/J.Commatsci.2017.03.055  0.706
2016 Usanmaz D, Nath P, Plata JJ, Hart GL, Takeuchi I, Nardelli MB, Fornari M, Curtarolo S. First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides. Physical Chemistry Chemical Physics : Pccp. PMID 26811862 DOI: 10.1039/C5Cp06891F  0.33
2016 D'Amico P, Agapito L, Catellani A, Ruini A, Curtarolo S, Fornari M, Nardelli MB, Calzolari A. Accurateab initiotight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles Physical Review B. 94. DOI: 10.1103/Physrevb.94.165166  0.395
2016 Agapito LA, Fornari M, Ceresoli D, Ferretti A, Curtarolo S, Nardelli MB. Accurate tight-binding Hamiltonians for two-dimensional and layered materials Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.125137  0.364
2016 Nath P, Plata JJ, Usanmaz D, Al Rahal Al Orabi R, Fornari M, Nardelli MB, Toher C, Curtarolo S. High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation Computational Materials Science. 125: 82-91. DOI: 10.1016/J.Commatsci.2016.07.043  0.337
2015 Tang Y, Gibbs ZM, Agapito LA, Li G, Kim HS, Nardelli MB, Curtarolo S, Snyder GJ. Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites. Nature Materials. 14: 1223-8. PMID 26436339 DOI: 10.1038/Nmat4430  0.331
2015 Gopal P, Fornari M, Curtarolo S, Agapito LA, Liyanage LSI, Nardelli MB. Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.245202  0.302
2015 Catellani A, Ruini A, Nardelli MB, Calzolari A. Unconventional co-existence of plasmon and thermoelectric activity in In:ZnO nanowires Rsc Advances. 5: 44865-44872. DOI: 10.1039/C5Ra06199G  0.402
2014 Toher C, Plata JJ, Levy O, De Jong M, Asta M, Nardelli MB, Curtarolo S. High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.174107  0.334
2013 Calzolari A, Nardelli MB. Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach. Scientific Reports. 3: 2999. PMID 24141391 DOI: 10.1038/Srep02999  0.36
2013 Pronschinske A, Chen Y, Lewis GF, Shultz DA, Calzolari A, Nardelli MB, Dougherty DB. Modification of molecular spin crossover in ultrathin films. Nano Letters. 13: 1429-34. PMID 23517023 DOI: 10.1021/Nl304304E  0.456
2013 Curtarolo S, Hart GL, Nardelli MB, Mingo N, Sanvito S, Levy O. The high-throughput highway to computational materials design. Nature Materials. 12: 191-201. PMID 23422720 DOI: 10.1038/Nmat3568  0.327
2012 Calzolari A, Jayasekera T, Kim KW, Nardelli MB. Ab initio thermal transport properties of nanostructures from density functional perturbation theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 492204. PMID 23164749 DOI: 10.1088/0953-8984/24/49/492204  0.4
2012 Calzolari A, Chen Y, Lewis GF, Dougherty DB, Shultz D, Nardelli MB. Complex materials for molecular spintronics applications: cobalt bis(dioxolene) valence tautomers, from molecules to polymers. The Journal of Physical Chemistry. B. 116: 13141-8. PMID 23072437 DOI: 10.1021/Jp3099895  0.506
2011 Borysenko KM, Mullen JT, Li X, Semenov YG, Zavada JM, Nardelli MB, Kim KW. Electron-phonon interactions in bilayer graphene Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.161402  0.489
2010 Chen Y, Jayasekera T, Calzolari A, Kim KW, Nardelli MB. Thermoelectric properties of graphene nanoribbons, junctions and superlattices. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 372202. PMID 21403189 DOI: 10.1088/0953-8984/22/37/372202  0.476
2010 Borysenko KM, Mullen JT, Barry EA, Paul S, Semenov YG, Zavada JM, Nardelli MB, Kim KW. First-principles analysis of electron-phonon interactions in graphene Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.121412  0.63
2010 Paul S, Nardelli MB. Rational computational design of optimal catalytic surfaces Applied Physics Letters. 97. DOI: 10.1063/1.3525372  0.555
2009 Huang L, Rocca D, Baroni S, Gubbins KE, Nardelli MB. Molecular design of photoactive acenes for organic photovoltaics. The Journal of Chemical Physics. 130: 194701. PMID 19466849 DOI: 10.1063/1.3133361  0.325
2009 Bernholc J, Yu L, Ranjan V, Nardelli MB, Lu W, Saha K, Meunier V. Electronic properties of high-performance capacitor materials and nanoscale multiterminal devices Department of Defense Proceedings of the High Performance Computing Modernization Program - Users Group Conference, Hpcmp-Ugc 2009. 313-320. DOI: 10.1109/HPCMP-UGC.2009.51  0.308
2009 Kong BD, Paul S, Nardelli MB, Kim KW. First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.033406  0.517
2008 Santiso EE, Nardelli MB, Gubbins KE. Isomerization kinetics of small hydrocarbons in confinement Adsorption. 14: 181-188. DOI: 10.1007/S10450-007-9075-8  0.309
2007 Calzolari A, Ferretti A, Nardelli MB. Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices. Nanotechnology. 18: 424013. PMID 21730446 DOI: 10.1088/0957-4484/18/42/424013  0.367
2007 Santiso EE, Kostov MK, George AM, Nardelli MB, Gubbins KE. Confinement effects on chemical reactions-Toward an integrated rational catalyst design Applied Surface Science. 253: 5570-5579. DOI: 10.1016/J.Apsusc.2006.12.121  0.306
2006 Nuñez M, Nardelli MB. First-principles theory of metal-alkaline earth oxide interfaces Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.235422  0.689
2006 Nuñez M, Nardelli MB. Tuning the Schottky barrier height in metal - Alkaline earth oxide interfaces Physica Status Solidi (B) Basic Research. 243: 2081-2084. DOI: 10.1002/Pssb.200666810  0.657
2005 Lee YS, Nardelli MB, Marzari N. Band structure and quantum conductance of nanostructures from maximally localized Wannier functions: the case of functionalized carbon nanotubes. Physical Review Letters. 95: 076804. PMID 16196812 DOI: 10.1103/Physrevlett.95.076804  0.369
2004 Bernholc J, Nakhmanson SM, Nardelli MB, Meunier V. Understanding and enhancing polarization in complex materials Computing in Science and Engineering. 6: 12-21. DOI: 10.1109/Mcse.2004.78  0.379
2004 Calzolari A, Cavazzoni C, Nardelli MB. Electronic and transport properties of artificial gold chains Physical Review Letters. 93. DOI: 10.1103/Physrevlett.93.096404  0.389
2003 Meunier V, Nardelli MB, Bernholc J, Zacharia T, Charlier J. Response to “Comment on ‘Intrinsic electron transport properties of carbon nanotube Y junctions’ ” [Appl. Phys. Lett. 83, 1674 (2003)] Applied Physics Letters. 83: 1676-1677. DOI: 10.1063/1.1604949  0.329
2003 Fattebert JL, Nardelli MB. Finite difference methods for ab initio electronic structure and quantum transport calculations of nanostructures Handbook of Numerical Analysis. 10: 571-612. DOI: 10.1016/S1570-8659(03)10009-9  0.394
2002 Zhao Q, Nardelli MB, Bernholc J. Ultimate strength of carbon nanotubes: A theoretical study Physical Review B. 65. DOI: 10.1103/Physrevb.65.144105  0.314
2002 Meunier V, Nardelli MB, Bernholc J, Zacharia T, Charlier JC. Intrinsic electron transport properties of carbon nanotube Y-junctions Applied Physics Letters. 81: 5234-5236. DOI: 10.1063/1.1533842  0.359
2002 Meunier V, Roland C, Bernholc J, Nardelli MB. Electronic and field emission properties of boron nitride/carbon nanotube superlattices Applied Physics Letters. 81: 46-48. DOI: 10.1063/1.1491013  0.345
2001 Nardelli MB, Fattebert JL, Bernholc J. O(N) real-space method for ab initio quantum transport calculations: Application to carbon nanotube-metal contacts Physical Review B - Condensed Matter and Materials Physics. 64: 2454231-2454235. DOI: 10.1103/Physrevb.64.245423  0.353
2000 Roland C, Nardelli MB, Wang J, Guo H. Dynamic conductance of carbon nanotubes Physical Review Letters. 84. DOI: 10.1103/Physrevlett.84.2921  0.305
2000 Orlikowski D, Nardelli MB, Bernholc J, Roland C. Theoretical STM signatures and transport properties of native defects in carbon nanotubes Physical Review B - Condensed Matter and Materials Physics. 61: 14194-14203. DOI: 10.1103/Physrevb.61.14194  0.307
1999 Orlikowski D, Nardelli MB, Bernholc J, Roland C. Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation? Physical Review Letters. 83: 4132-4135. DOI: 10.1103/Physrevlett.83.4132  0.32
1999 Nardelli MB, Bernholc J. Mechanical deformations and coherent transport in carbon nanotubes Physical Review B - Condensed Matter and Materials Physics. 60. DOI: 10.1103/Physrevb.60.R16338  0.354
1999 Nardelli MB. Electronic transport in extended systems: Application to carbon nanotubes Physical Review B - Condensed Matter and Materials Physics. 60: 7828-7833. DOI: 10.1103/Physrevb.60.7828  0.385
1997 Nardelli MB, Rapcewicz K, Bernholc J. Theory of interfaces and surfaces in wide-gap nitrides Journal of Vacuum Science and Technology B: Microelectronics and Nanometer Structures. 15: 1144-1147. DOI: 10.1116/1.589429  0.334
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