Nicola Marzari, Ph.D. - Publications

Affiliations: 
Institute of Materials École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland 
Website:
http://people.epfl.ch/nicola.marzari

160 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
2023 Linscott EB, Colonna N, De Gennaro R, Nguyen NL, Borghi G, Ferretti A, Dabo I, Marzari N. koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals. Journal of Chemical Theory and Computation. PMID 37610300 DOI: 10.1021/acs.jctc.3c00652  0.321
2023 Margot F, Lisi S, Cucchi I, Cappelli E, Hunter A, Gutiérrez-Lezama I, Ma K, von Rohr F, Berthod C, Petocchi F, Poncé S, Marzari N, Gibertini M, Tamai A, Morpurgo AF, et al. Electronic Structure of Few-Layer Black Phosphorus from μ-ARPES. Nano Letters. 23: 6433-6439. PMID 37460109 DOI: 10.1021/acs.nanolett.3c01226  0.671
2023 Poncé S, Royo M, Gibertini M, Marzari N, Stengel M. Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions. Physical Review Letters. 130: 166301. PMID 37154627 DOI: 10.1103/PhysRevLett.130.166301  0.698
2022 Colonna N, De Gennaro R, Linscott E, Marzari N. Koopmans Spectral Functionals in Periodic Boundary Conditions. Journal of Chemical Theory and Computation. PMID 35924825 DOI: 10.1021/acs.jctc.2c00161  0.307
2021 Andersen CW, Armiento R, Blokhin E, Conduit GJ, Dwaraknath S, Evans ML, Fekete Á, Gopakumar A, Gražulis S, Merkys A, Mohamed F, Oses C, Pizzi G, Rignanese GM, Scheidgen M, ... ... Marzari N, et al. OPTIMADE, an API for exchanging materials data. Scientific Data. 8: 217. PMID 34385453 DOI: 10.1038/s41597-021-00974-z  0.756
2020 Talirz L, Kumbhar S, Passaro E, Yakutovich AV, Granata V, Gargiulo F, Borelli M, Uhrin M, Huber SP, Zoupanos S, Adorf CS, Andersen CW, Schütt O, Pignedoli CA, Passerone D, ... ... Marzari N, et al. Materials Cloud, a platform for open computational science. Scientific Data. 7: 299. PMID 32901046 DOI: 10.1038/S41597-020-00637-5  0.754
2020 Huber SP, Zoupanos S, Uhrin M, Talirz L, Kahle L, Häuselmann R, Gresch D, Müller T, Yakutovich AV, Andersen CW, Ramirez FF, Adorf CS, Gargiulo F, Kumbhar S, Passaro E, ... ... Marzari N, et al. AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. Scientific Data. 7: 300. PMID 32901044 DOI: 10.1038/S41597-020-00638-4  0.728
2020 Klinkert C, Szabó Á, Stieger C, Campi D, Marzari N, Luisier M. 2-D Materials for Ultrascaled Field-Effect Transistors: One Hundred Candidates under the Microscope. Acs Nano. PMID 32530608 DOI: 10.1021/Acsnano.0C02983  0.37
2020 Giannozzi P, Baseggio O, Bonfà P, Brunato D, Car R, Carnimeo I, Cavazzoni C, de Gironcoli S, Delugas P, Ferrari Ruffino F, Ferretti A, Marzari N, Timrov I, Urru A, Baroni S. Quantum ESPRESSO toward the exascale. The Journal of Chemical Physics. 152: 154105. PMID 32321275 DOI: 10.1063/5.0005082  0.33
2020 Cucchi I, Marrazzo A, Cappelli E, Riccò S, Bruno FY, Lisi S, Hoesch M, Kim TK, Cacho C, Besnard C, Giannini E, Marzari N, Gibertini M, Baumberger F, Tamai A. Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt_{2}HgSe_{3}. Physical Review Letters. 124: 106402. PMID 32216410 DOI: 10.1103/Physrevlett.124.106402  0.332
2020 Timrov I, Agrawal P, Zhang X, Erat S, Liu R, Braun A, Cococcioni M, Calandra M, Marzari N, Passerone D. Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations Arxiv: Strongly Correlated Electrons. 2. DOI: 10.1103/Physrevresearch.2.033265  0.391
2020 Ricca C, Timrov I, Cococcioni M, Marzari N, Aschauer U. Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3 Arxiv: Materials Science. 2: 23313. DOI: 10.1103/Physrevresearch.2.023313  0.418
2020 Puppin M, Polishchuk S, Colonna N, Crepaldi A, Dirin D, Nazarenko O, De Gennaro R, Gatti G, Roth S, Barillot T, Poletto L, Xian R, Rettig L, Wolf M, Ernstorfer R, ... ... Marzari N, et al. Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3 Physical Review Letters. 124. DOI: 10.1103/Physrevlett.124.206402  0.377
2020 D'Amico P, Gibertini M, Prezzi D, Varsano D, Ferretti A, Marzari N, Molinari E. Intrinsic edge excitons in two-dimensional MoS 2 Physical Review B. 101: 161410. DOI: 10.1103/Physrevb.101.161410  0.371
2020 Floris A, Timrov I, Himmetoglu B, Marzari N, de Gironcoli S, Cococcioni M. Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials Physical Review B. 101. DOI: 10.1103/Physrevb.101.064305  0.442
2020 Vahdat MT, Campi D, Colonna N, Villalobos LF, Marzari N, Agrawal KV. Efficient Kr/Xe separation from triangular g-C3N4 nanopores, a simulation study Journal of Materials Chemistry. 8: 17747-17755. DOI: 10.1039/D0Ta03071F  0.357
2020 Kahle L, Marcolongo A, Marzari N. High-throughput computational screening for solid-state Li-ion conductors Energy and Environmental Science. 13: 928-948. DOI: 10.1039/C9Ee02457C  0.37
2020 Vitale V, Pizzi G, Marrazzo A, Yates JR, Marzari N, Mostofi AA. Automated high-throughput Wannierisation Npj Computational Materials. 6. DOI: 10.1038/S41524-020-0312-Y  0.666
2020 Kahle L, Cheng X, Binninger T, Lacey SD, Marcolongo A, Zipoli F, Gilardi E, Villevieille C, Kazzi ME, Marzari N, Pergolesi D. The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study Solid State Ionics. 347: 115226. DOI: 10.1016/J.Ssi.2020.115226  0.314
2019 Pizzi G, Vitale V, Arita R, Bluegel S, Freimuth F, Géranton G, Gibertini M, Gresch D, Johnson C, Koretsune T, Ibanez J, Lee H, Lihm JM, Marchand D, Marrazzo A, ... ... Marzari N, et al. Wannier90 as a community code: new features and applications. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 31658458 DOI: 10.1088/1361-648X/Ab51Ff  0.783
2019 Marrazzo A, Gibertini M, Campi D, Mounet N, Marzari N. Relative abundance of Z2 topological order in exfoliable two-dimensional insulators. Nano Letters. PMID 31658415 DOI: 10.1021/Acs.Nanolett.9B02689  0.359
2019 Nattino F, Dupont C, Marzari N, Andreussi O. Functional extrapolations to tame unbound anions in density-functional theory calculations. Journal of Chemical Theory and Computation. PMID 31580667 DOI: 10.1021/Acs.Jctc.9B00552  0.423
2019 Backes C, Campi D, Szydlowska BM, Synnatschke K, Ojala E, Rashvand F, Harvey A, Griffin A, Sofer Z, Marzari N, Coleman JN, O'Regan DD. Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets. Acs Nano. PMID 31199123 DOI: 10.1021/Acsnano.9B02234  0.312
2019 Sohier T, Gibertini M, Campi D, Pizzi G, Marzari N. Valley-Engineering Mobilities in Two-Dimensional Materials. Nano Letters. PMID 31083949 DOI: 10.1021/Acs.Nanolett.9B00865  0.321
2019 Elliott JD, Colonna N, Marsili M, Marzari N, Umari P. Koopmans meets Bethe-Salpeter: Excitonic optical spectra from GW-free simulations. Journal of Chemical Theory and Computation. PMID 30998361 DOI: 10.1021/Acs.Jctc.8B01271  0.399
2019 Hörmann NG, Andreussi O, Marzari N. Grand canonical simulations of electrochemical interfaces in implicit solvation models. The Journal of Chemical Physics. 150: 041730. PMID 30709280 DOI: 10.1063/1.5054580  0.341
2019 Nattino F, Truscott M, Marzari N, Andreussi O. Continuum models of the electrochemical diffuse layer in electronic-structure calculations. The Journal of Chemical Physics. 150: 041722. PMID 30709273 DOI: 10.1063/1.5054588  0.324
2019 Andreussi O, Hormann NG, Nattino F, Fisicaro G, Goedecker S, Marzari N. Solvent-aware Interfaces in Continuum Solvation. Journal of Chemical Theory and Computation. PMID 30682250 DOI: 10.1021/Acs.Jctc.8B01174  0.371
2019 Colonna N, Nguyen NL, Ferretti A, Marzari N. Koopmans-compliant functionals and potentials and their application to the GW100 test-set. Journal of Chemical Theory and Computation. PMID 30640457 DOI: 10.1021/Acs.Jctc.8B00976  0.426
2019 Kahle L, Musaelian A, Marzari N, Kozinsky B. Unsupervised landmark analysis for jump detection in molecular dynamics simulations Physical Review Materials. 3. DOI: 10.24435/Materialscloud:2019.0008/V1  0.306
2019 Sohier T, Ponomarev E, Gibertini M, Berger H, Marzari N, Ubrig N, Morpurgo AF. Enhanced Electron-Phonon Interaction in Multivalley Materials Physical Review X. 9: 31019-31035. DOI: 10.1103/Physrevx.9.031019  0.351
2019 Cococcioni M, Marzari N. Energetics and cathode voltages of Li M PO 4 olivines ( M = Fe , Mn) from extended Hubbard functionals Physical Review Materials. 3: 33801. DOI: 10.1103/Physrevmaterials.3.033801  0.385
2019 Ricca C, Timrov I, Cococcioni M, Marzari N, Aschauer U. Self-consistent site-dependent DFT+ U study of stoichiometric and defective SrMnO3 Physical Review B. 99. DOI: 10.1103/Physrevb.99.094102  0.362
2019 Prandini G, Galante M, Marzari N, Umari P. SIMPLE code: Optical properties with optimal basis functions Computer Physics Communications. 240: 106-119. DOI: 10.1016/J.Cpc.2019.02.016  0.337
2018 Tamtögl A, Campi D, Bremholm M, Hedegaard EMJ, Iversen BB, Bianchi M, Hofmann P, Marzari N, Benedek G, Ellis J, Allison W. Nanoscale surface dynamics of BiTe(111): observation of a prominent surface acoustic wave and the role of van der Waals interactions. Nanoscale. PMID 30028450 DOI: 10.1039/C8Nr03102A  0.332
2018 Marrazzo A, Gibertini M, Campi D, Mounet N, Marzari N. Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator. Physical Review Letters. 120: 117701. PMID 29601749 DOI: 10.1103/Physrevlett.120.117701  0.325
2018 Colonna N, Nguyen NL, Ferretti A, Marzari N. Screening in orbital-density-dependent functionals. Journal of Chemical Theory and Computation. PMID 29494151 DOI: 10.1021/Acs.Jctc.7B01116  0.394
2018 Mounet N, Gibertini M, Schwaller P, Campi D, Merkys A, Marrazzo A, Sohier T, Castelli IE, Cepellotti A, Pizzi G, Marzari N. Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds. Nature Nanotechnology. PMID 29410499 DOI: 10.1038/S41565-017-0035-5  0.359
2018 Szabo A, Klinkert C, Campi D, Stieger C, Marzari N, Luisier M. Ab Initio Simulation of Band-to-Band Tunneling FETs With Single- and Few-Layer 2-D Materials as Channels Ieee Transactions On Electron Devices. 65: 4180-4187. DOI: 10.1109/Ted.2018.2840436  0.327
2018 Nguyen NL, Colonna N, Ferretti A, Marzari N. Koopmans-Compliant Spectral Functionals for Extended Systems Physical Review X. 8. DOI: 10.1103/Physrevx.8.021051  0.4
2018 Sohier T, Campi D, Marzari N, Gibertini M. Mobility of two-dimensional materials from first principles in an accurate and automated framework Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.114010  0.367
2018 Kahle L, Marcolongo A, Marzari N. Modeling lithium-ion solid-state electrolytes with a pinball model Physical Review Materials. 2: 65405. DOI: 10.1103/Physrevmaterials.2.065405  0.327
2018 Dragoni D, Daff TD, Csányi G, Marzari N. Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.013808  0.392
2018 Timrov I, Marzari N, Cococcioni M. Hubbard parameters from density-functional perturbation theory Physical Review B. 98: 85127. DOI: 10.1103/Physrevb.98.085127  0.35
2018 Prandini G, Marrazzo A, Castelli IE, Mounet N, Marzari N. Precision and efficiency in solid-state pseudopotential calculations Npj Computational Materials. 4. DOI: 10.1038/S41524-018-0127-2  0.372
2018 Dragoni D, Ceresoli D, Marzari N. Vibrational and thermoelastic properties of bcc iron from selected EAM potentials Computational Materials Science. 152: 99-106. DOI: 10.1016/J.Commatsci.2018.05.038  0.313
2017 Merkys A, Mounet N, Cepellotti A, Marzari N, Gražulis S, Pizzi G. A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD. Journal of Cheminformatics. 9: 56. PMID 29138947 DOI: 10.1186/S13321-017-0242-Y  0.313
2017 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, ... ... Marzari N, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 29: 465901. PMID 29064822 DOI: 10.1088/1361-648X/Aa8F79  0.756
2017 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 R, ... ... Marzari N, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28952966 DOI: 10.1088/1361-648X/aa8f79  0.541
2017 Fisicaro G, Genovese L, Andreussi O, Mandal S, Nair NN, Marzari N, Goedecker S. Soft-sphere continuum solvation in electronic-structure calculations. Journal of Chemical Theory and Computation. PMID 28628316 DOI: 10.1021/Acs.Jctc.7B00375  0.39
2017 Sohier T, Gibertini M, Calandra M, Mauri F, Marzari N. Breakdown of Optical Phonons' Splitting in Two-Dimensional Materials. Nano Letters. PMID 28517939 DOI: 10.1021/Acs.Nanolett.7B01090  0.321
2017 Pichler M, Szlachetko J, Castelli IE, Marzari N, Döbeli M, Wokaun A, Pergolesi D, Lippert T. Determination of conduction and valence band electronic structure of LaTiOxNy thin film. Chemsuschem. PMID 28332773 DOI: 10.1002/Cssc.201601632  0.339
2016 Hu J, Vanacore GM, Cepellotti A, Marzari N, Zewail AH. Rippling ultrafast dynamics of suspended 2D monolayers, graphene. Proceedings of the National Academy of Sciences of the United States of America. 113: E6555-E6561. PMID 27791028 DOI: 10.1073/Pnas.1613818113  0.301
2016 Pizzi G, Gibertini M, Dib E, Marzari N, Iannaccone G, Fiori G. Performance of arsenene and antimonene double-gate MOSFETs from first principles. Nature Communications. 7: 12585. PMID 27557562 DOI: 10.1038/Ncomms12585  0.341
2016 Nguyen NL, Borghi G, Ferretti A, Marzari N. First-principles photoemission spectroscopy of DNA and RNA nucleobases from Koopmans-compliant functionals. Journal of Chemical Theory and Computation. PMID 27267665 DOI: 10.1021/Acs.Jctc.6B00145  0.407
2016 Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, ... ... Marzari N, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/Science.Aad3000  0.551
2016 Kim TY, Park CH, Marzari N. The electronic thermal conductivity of graphene. Nano Letters. PMID 26907524 DOI: 10.1021/Acs.Nanolett.5B05288  0.33
2016 Fisicaro G, Genovese L, Andreussi O, Marzari N, Goedecker S. A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments Journal of Chemical Physics. 144. DOI: 10.1063/1.4939125  0.305
2016 Pizzi G, Cepellotti A, Sabatini R, Marzari N, Kozinsky B. AiiDA: automated interactive infrastructure and database for computational science Computational Materials Science. 111: 218-230. DOI: 10.1016/J.Commatsci.2015.09.013  0.313
2016 Fronzi M, Tateyama Y, Marzari N, Nolan M, Traversa E. First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO $$_3$$ 3 perovskite under strain conditions Materials For Renewable and Sustainable Energy. 5. DOI: 10.1007/S40243-016-0078-9  0.323
2015 Gibertini M, Marzari N. Emergence of One-Dimensional Wires of Free Carriers in Transition-Metal-Dichalcogenide Nanostructures. Nano Letters. 15: 6229-38. PMID 26291826 DOI: 10.1021/Acs.Nanolett.5B02834  0.323
2015 Nguyen NL, Borghi G, Ferretti A, Dabo I, Marzari N. First-principles photoemission spectroscopy and orbital tomography in molecules from koopmans-compliant functionals. Physical Review Letters. 114: 166405. PMID 25955063 DOI: 10.1103/Physrevlett.114.166405  0.408
2015 Dumcenco D, Ovchinnikov D, Marinov K, Lazi? P, Gibertini M, Marzari N, Lopez Sanchez O, Kung YC, Krasnozhon D, Chen MW, Bertolazzi S, Gillet P, Fontcuberta i Morral A, Radenovic A, Kis A. Large-Area Epitaxial Monolayer MoS2. Acs Nano. 9: 4611-20. PMID 25843548 DOI: 10.1021/Acsnano.5B01281  0.315
2015 Cepellotti A, Fugallo G, Paulatto L, Lazzeri M, Mauri F, Marzari N. Phonon hydrodynamics in two-dimensional materials. Nature Communications. 6: 6400. PMID 25744932 DOI: 10.1038/Ncomms7400  0.316
2015 Timrov I, Andreussi O, Biancardi A, Marzari N, Baroni S. Self-consistent continuum solvation for optical absorption of complex molecular systems in solution. The Journal of Chemical Physics. 142: 034111. PMID 25612693 DOI: 10.1063/1.4905604  0.379
2015 Qian X, Umari P, Marzari N. First-principles investigation of organic photovoltaic materials C60, C70, [C60]PCBM, and bis- [C60]PCBM using a many-body G0W0 -Lanczos approach FIRST-PRINCIPLES INVESTIGATION of ORGANIC ... XIAOFENG QIAN, PAOLO UMARI, and NICOLA MARZARI Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.245105  0.586
2015 Borghi G, Park CH, Nguyen NL, Ferretti A, Marzari N. Variational minimization of orbital-density-dependent functionals Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.155112  0.382
2015 Dragoni D, Ceresoli D, Marzari N. Thermoelastic properties of α -iron from first-principles Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.104105  0.352
2015 Cheng X, Fabbri E, Nachtegaal M, Castelli IE, El Kazzi M, Haumont R, Marzari N, Schmidt TJ. Oxygen Evolution Reaction on La1-xSrxCoO3 Perovskites: A Combined Experimental and Theoretical Study of Their Structural, Electronic, and Electrochemical Properties Chemistry of Materials. 27: 7662-7672. DOI: 10.1021/Acs.Chemmater.5B03138  0.374
2014 Bonnet N, Marzari N. Static dielectric permittivity of ice from first principles. Physical Review Letters. 113: 245501. PMID 25541777 DOI: 10.1103/Physrevlett.113.245501  0.31
2014 Fugallo G, Cepellotti A, Paulatto L, Lazzeri M, Marzari N, Mauri F. Thermal conductivity of graphene and graphite: collective excitations and mean free paths. Nano Letters. 14: 6109-14. PMID 25343716 DOI: 10.1021/Nl502059F  0.309
2014 Gibertini M, Pizzi G, Marzari N. Engineering polar discontinuities in honeycomb lattices. Nature Communications. 5: 5157. PMID 25300521 DOI: 10.1038/Ncomms6157  0.347
2014 Dabo I, Ferretti A, Marzari N. Piecewise linearity and spectroscopic properties from Koopmans-compliant functionals. Topics in Current Chemistry. 347: 193-233. PMID 24531751 DOI: 10.1007/128_2013_504  0.403
2014 Park CH, Bonini N, Sohier T, Samsonidze G, Kozinsky B, Calandra M, Mauri F, Marzari N. Electron-phonon interactions and the intrinsic electrical resistivity of graphene. Nano Letters. 14: 1113-9. PMID 24524418 DOI: 10.1021/Nl402696Q  0.362
2014 Bruzzone S, Iannaccone G, Marzari N, Fiori G. An open-source multiscale framework for the simulation of nanoscale devices Ieee Transactions On Electron Devices. 61: 48-53. DOI: 10.1109/Ted.2013.2291909  0.378
2014 Gibertini M, Pellegrino FMD, Marzari N, Polini M. Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.245411  0.346
2014 Andreussi O, Marzari N. Electrostatics of solvated systems in periodic boundary conditions Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.245101  0.333
2014 Sohier T, Calandra M, Park CH, Bonini N, Marzari N, Mauri F. Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.125414  0.356
2014 Borghi G, Ferretti A, Nguyen NL, Dabo I, Marzari N. Koopmans-compliant functionals and their performance against reference molecular data Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.075135  0.404
2014 Ferretti A, Dabo I, Cococcioni M, Marzari N. Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.195134  0.389
2014 Pizzi G, Volja D, Kozinsky B, Fornari M, Marzari N. An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis Computer Physics Communications. DOI: 10.1016/J.Cpc.2014.05.004  0.371
2014 Mostofi AA, Yates JR, Pizzi G, Lee YS, Souza I, Vanderbilt D, Marzari N. An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions Computer Physics Communications. DOI: 10.1016/J.Cpc.2014.05.003  0.749
2014 Pizzi G, Volja D, Kozinsky B, Fornari M, Marzari N. BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis Computer Physics Communications. 185: 422-429. DOI: 10.1016/J.Cpc.2013.09.015  0.354
2014 Garg J, Bonini N, Marzari N. First-principles determination of phonon lifetimes, mean free paths, and thermal conductivities in crystalline materials: Pure silicon and germanium Topics in Applied Physics. 128: 115-136. DOI: 10.1007/978-1-4614-8651-0_4  0.386
2013 Dabo I, Ferretti A, Park CH, Poilvert N, Li Y, Cococcioni M, Marzari N. Donor and acceptor levels of organic photovoltaic compounds from first principles. Physical Chemistry Chemical Physics : Pccp. 15: 685-95. PMID 23171936 DOI: 10.1039/C2Cp43491A  0.332
2013 Huan TD, Amsler M, Sabatini R, Tuoc VN, Le NB, Woods LM, Marzari N, Goedecker S. Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.024108  0.31
2013 Kim S, Marzari N. First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.245407  0.405
2013 Möller JS, Ceresoli D, Lancaster T, Marzari N, Blundell SJ. Quantum states of muons in fluorides Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.121108  0.319
2013 Möller JS, Bonfà P, Ceresoli D, Bernardini F, Blundell SJ, Lancaster T, De Renzi R, Marzari N, Watanabe I, Sulaiman S, Mohamed-Ibrahim MI. Playing quantum hide-and-seek with the muon: Localizing muon stopping sites Physica Scripta. 88. DOI: 10.1088/0031-8949/88/06/068510  0.321
2013 Li EY, Marzari N. Conductance switching and many-valued logic in porphyrin assemblies Journal of Physical Chemistry Letters. 4: 3039-3044. DOI: 10.1021/Jz401649A  0.326
2012 Andreussi O, Marzari N. Transport properties of room-temperature ionic liquids from classical molecular dynamics. The Journal of Chemical Physics. 137: 044508. PMID 22852632 DOI: 10.1063/1.4737388  0.303
2012 Andreussi O, Dabo I, Marzari N. Revised self-consistent continuum solvation in electronic-structure calculations. The Journal of Chemical Physics. 136: 064102. PMID 22360164 DOI: 10.1063/1.3676407  0.369
2012 Marzari N, Mostofi AA, Yates JR, Souza I, Vanderbilt D. Maximally localized Wannier functions: Theory and applications Reviews of Modern Physics. 84: 1419-1475. DOI: 10.1103/Revmodphys.84.1419  0.737
2012 Volja D, Kozinsky B, Li A, Wee D, Marzari N, Fornari M. Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.245211  0.376
2011 Kulik HJ, Marzari N. Accurate potential energy surfaces with a DFT+U(R) approach. The Journal of Chemical Physics. 135: 194105. PMID 22112064 DOI: 10.1063/1.3660353  0.601
2011 Garg J, Bonini N, Marzari N. High thermal conductivity in short-period superlattices. Nano Letters. 11: 5135-41. PMID 22035188 DOI: 10.1021/Nl202186Y  0.317
2011 Li EY, Poilvert N, Marzari N. Switchable conductance in functionalized carbon nanotubes via reversible sidewall bond cleavage. Acs Nano. 5: 4455-65. PMID 21591731 DOI: 10.1021/Nn201022J  0.313
2011 Kulik HJ, Marzari N. Transition-metal dioxides: a case for the intersite term in Hubbard-model functionals. The Journal of Chemical Physics. 134: 094103. PMID 21384946 DOI: 10.1063/1.3559452  0.615
2011 Qian X, Umari P, Marzari N. Photoelectron properties of DNA and RNA bases from many-body perturbation theory Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.075103  0.63
2011 Ong SP, Andreussi O, Wu Y, Marzari N, Ceder G. Electrochemical windows of room-temperature ionic liquids from molecular dynamics and density functional theory calculations Chemistry of Materials. 23: 2979-2986. DOI: 10.1021/Cm200679Y  0.38
2011 Shelley M, Poilvert N, Mostofi AA, Marzari N. Automated quantum conductance calculations using maximally-localised Wannier functions Computer Physics Communications. 182: 2174-2183. DOI: 10.1016/J.Cpc.2011.05.017  0.678
2011 Umari P, Qian X, Marzari N, Stenuit G, Giacomazzi L, Baroni S. Accelerating GW Calculations with Optimal Polarizability Basis Advanced Calculations For Defects in Materials: Electronic Structure Methods. 61-78. DOI: 10.1002/Pssb.201046264  0.625
2010 Perera UG, Kulik HJ, Iancu V, Dias da Silva LG, Ulloa SE, Marzari N, Hla SW. Spatially extended Kondo state in magnetic molecules induced by interfacial charge transfer. Physical Review Letters. 105: 106601. PMID 20867535 DOI: 10.1103/Physrevlett.105.106601  0.578
2010 Kulik HJ, Marzari N. Systematic study of first-row transition-metal diatomic molecules: a self-consistent DFT+U approach. The Journal of Chemical Physics. 133: 114103. PMID 20866122 DOI: 10.1063/1.3489110  0.628
2010 Kulik HJ, Marzari N, Correa AA, Prendergast D, Schwegler E, Galli G. Local effects in the X-ray absorption spectrum of salt water. The Journal of Physical Chemistry. B. 114: 9594-601. PMID 20604517 DOI: 10.1021/Jp103526Y  0.562
2010 Dabo I, Ferretti A, Poilvert N, Li Y, Marzari N, Cococcioni M. Koopmans' condition for density-functional theory Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.115121  0.377
2010 Ceresoli D, Marzari N, Lopez MG, Thonhauser T. Ab initio converse NMR approach for pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.184424  0.309
2010 Wee D, Kozinsky B, Marzari N, Fornari M. Effects of filling in CoSb3: Local structure, band gap, and phonons from first principles Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.045204  0.34
2010 Kulik HJ, Marzari N. Electronic Structure and Reactivity of Transition Metal Complexes Fuel Cell Science: Theory, Fundamentals, and Biocatalysis. 433-455. DOI: 10.1002/9780470630693.ch14  0.518
2009 Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, ... ... Marzari N, et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 395502. PMID 21832390 DOI: 10.1088/0953-8984/21/39/395502  0.368
2009 Kulik HJ, Blasiak LC, Marzari N, Drennan CL. First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity. Journal of the American Chemical Society. 131: 14426-33. PMID 19807187 DOI: 10.1016/J.Bpj.2009.12.2453  0.568
2009 Umari P, Marzari N. Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: application to periodic hydrogen chains. The Journal of Chemical Physics. 131: 094104. PMID 19739846 DOI: 10.1063/1.3213567  0.358
2009 Cantele G, Lee YS, Ninno D, Marzari N. Spin channels in functionalized graphene nanoribbons. Nano Letters. 9: 3425-9. PMID 19731918 DOI: 10.1021/Nl901557X  0.348
2009 Wee D, Kozinsky B, Fomari M, Marzari N. Direct and indirect effects of filling on electronic structure of skutterudites Materials Research Society Symposium Proceedings. 1166: 115-120. DOI: 10.1557/Proc-1166-N05-07  0.341
2009 Volja D, Fornari M, Kozinsky B, Marzari N. Electronic structure and transport properties of ternary skutterudite: CoX3/2Y3/2 Materials Research Society Symposium Proceedings. 1166: 109-114. DOI: 10.1557/Proc-1166-N05-04  0.369
2009 Diéguez O, Marzari N. First-principles characterization of the structure and electronic structure of α-S and Rh-S chalcogenides Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.214115  0.329
2009 Thonhauser T, Ceresoli D, Mostofi AA, Marzari N, Resta R, Vanderbilt D. A converse approach to the calculation of NMR shielding tensors Journal of Chemical Physics. 131. DOI: 10.1063/1.3216028  0.684
2008 Kulik HJ, Marzari N. A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+. The Journal of Chemical Physics. 129: 134314. PMID 19045097 DOI: 10.1063/1.2987444  0.611
2008 Tambe MJ, Bonini N, Marzari N. Bulk aluminum at high pressure: A first-principles study Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.172102  0.321
2008 Lee YS, Marzari N. Cycloadditions to control bond breaking in naphthalenes, fullerenes, and carbon nanotubes: A first-principles study Journal of Physical Chemistry C. 112: 4480-4485. DOI: 10.1021/Jp073067I  0.319
2008 Mostofi AA, Yates JR, Lee YS, Souza I, Vanderbilt D, Marzari N. wannier90: A tool for obtaining maximally-localised Wannier functions Computer Physics Communications. 178: 685-699. DOI: 10.1016/J.Cpc.2007.11.016  0.748
2008 Bonini N, Rao R, Rao AM, Marzari N, Menéndez J. Lattice anharmonicity in low-dimensional carbon systems Physica Status Solidi (B) Basic Research. 245: 2149-2154. DOI: 10.1002/Pssb.200879659  0.306
2007 Walker BG, Marzari N, Molteni C. In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics. The Journal of Chemical Physics. 127: 134703. PMID 17919039 DOI: 10.1063/1.2781388  0.317
2007 Dabo I, Wieckowski A, Marzari N. Vibrational recognition of adsorption sites for CO on platinum and platinum-ruthenium surfaces. Journal of the American Chemical Society. 129: 11045-52. PMID 17705376 DOI: 10.1021/Ja067944U  0.32
2007 Scherlis DA, Cococcioni M, Sit P, Marzari N. Simulation of heme using DFT + U: a step toward accurate spin-state energetics. The Journal of Physical Chemistry. B. 111: 7384-91. PMID 17547444 DOI: 10.1021/Jp070549L  0.328
2007 Brouder C, Panati G, Calandra M, Mourougane C, Marzari N. Exponential localization of Wannier functions in insulators. Physical Review Letters. 98: 046402. PMID 17358792 DOI: 10.1103/Physrevlett.98.046402  0.31
2007 D'Avezac M, Marzari N, Mauri F. Spin and orbital magnetic response in metals: Susceptibility and NMR shifts Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.165122  0.321
2007 Aravindh A, Arkundato A, Barman S, Baroni S, Bhargava BL, Chandrakumar KRS, Chen W, Cherian R, Corso AD, Datta S, de Gironcoli S, Dhayal SS, Dixit AK, Dutta S, D'yachkov P, ... ... Marzari N, et al. SixC1-xO2 alloys: A possible route to stabilize carbon-based silica-like solids? Solid State Communications. 144: 273-276. DOI: 10.1016/J.Ssc.2007.09.011  0.582
2006 Kulik HJ, Cococcioni M, Scherlis DA, Marzari N. Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach. Physical Review Letters. 97: 103001. PMID 17025809 DOI: 10.1103/Physrevlett.97.103001  0.586
2006 Scherlis DA, Fattebert JL, Marzari N. Stacking of oligo- and polythiophene cations in solution: surface tension and dielectric saturation. The Journal of Chemical Physics. 124: 194902. PMID 16729839 DOI: 10.1063/1.2198811  0.306
2006 Walker BG, Marzari N, Molteni C. Ab initio studies of layering behavior of liquid sodium surfaces and interfaces. The Journal of Chemical Physics. 124: 174702. PMID 16689585 DOI: 10.1063/1.2187484  0.336
2006 Scherlis DA, Fattebert JL, Gygi F, Cococcioni M, Marzari N. A unified electrostatic and cavitation model for first-principles molecular dynamics in solution. The Journal of Chemical Physics. 124: 74103. PMID 16497026 DOI: 10.1063/1.2168456  0.344
2006 Marzari N. Realistic modeling of nanostructures using density functional theory Mrs Bulletin. 31: 681-687. DOI: 10.1557/Mrs2006.177  0.377
2006 Walker BG, Marzari N, Molteni C. Layering at liquid metal surfaces: Friedel oscillations and confinement effects Journal of Physics Condensed Matter. 18: L269-L275. DOI: 10.1088/0953-8984/18/19/L06  0.335
2005 Umari P, Willamson AJ, Galli G, Marzari N. Dielectric response of periodic systems from quantum Monte Carlo calculations. Physical Review Letters. 95: 207602. PMID 16384099 DOI: 10.1103/Physrevlett.95.207602  0.366
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  0.39
2005 Sit PH, Marzari N. Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics. The Journal of Chemical Physics. 122: 204510. PMID 15945755 DOI: 10.1063/1.1908913  0.349
2005 Cococcioni M, Mauri F, Ceder G, Marzari N. Electronic-enthalpy functional for finite systems under pressure. Physical Review Letters. 94: 145501. PMID 15904072 DOI: 10.1103/Physrevlett.94.145501  0.345
2005 Scherlis DA, Marzari N. pi-Stacking in thiophene oligomers as the driving force for electroactive materials and devices. Journal of the American Chemical Society. 127: 3207-12. PMID 15740161 DOI: 10.1021/Ja043557D  0.339
2005 Mounet N, Marzari N. First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.205214  0.375
2004 Calzolari A, Marzari N, Souza I, Buongiorno Nardelli M. Ab initio transport properties of nanostructures from maximally localized Wannier functions Physical Review B - Condensed Matter and Materials Physics. 69: 351081-3510810. DOI: 10.1103/Physrevb.69.035108  0.415
2004 Walker BG, Molteni C, Marzari N. Ab initio molecular dynamics of metal surfaces Journal of Physics Condensed Matter. 16: S2575-S2596. DOI: 10.1088/0953-8984/16/26/028  0.319
2004 Scherlis DA, Marzari N. π-stacking in charged thiophene oligomers Journal of Physical Chemistry B. 108: 17791-17795. DOI: 10.1021/Jp0477598  0.354
2004 Blum L, Marzari N, Car R. Mechanism of the hydrogen/platinum(111) fuel cell Journal of Physical Chemistry B. 108: 19670-19680. DOI: 10.1021/Jp047188J  0.31
2002 Posternak M, Baldereschi A, Massidda S, Marzari N. Maximally localized Wannier functions in antiferromagnetic MnO within the FLAWPW formalism Physical Review B - Condensed Matter and Materials Physics. 65: 1844221-18442211. DOI: 10.1103/Physrevb.65.184422  0.584
2002 Souza I, Marzari N, Vanderbilt D. Maximally localized Wannier functions for entangled energy bands Physical Review B - Condensed Matter and Materials Physics. 65: 351091-3510913. DOI: 10.1103/Physrevb.65.035109  0.525
2001 Fornari M, Marzari N, Peressi M, Baldereschi A. Wannier functions characterization of floating bonds in a-Si Computational Materials Science. 20: 337-342. DOI: 10.1016/S0927-0256(00)00191-9  0.618
2000 Souza I, Martin RM, Marzari N, Zhao X, Vanderbilt D. Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen Physical Review B - Condensed Matter and Materials Physics. 62: 15505-15520. DOI: 10.1103/Physrevb.62.15505  0.64
2000 Marzari N, Singh DJ. Dielectric response of oxides in the weighted density approximation Physical Review B - Condensed Matter and Materials Physics. 62: 12724-12729. DOI: 10.1103/Physrevb.62.12724  0.31
2000 Thomson DI, Heine V, Payne MC, Marzari N, Finnis MW. Insight into gallium behavior in aluminum grain boundaries from calculation on Σ = 11 (113) boundary Acta Materialia. 48: 3623-3632. DOI: 10.1016/S1359-6454(00)00175-0  0.52
2000 Marzari N, Singh DJ. Ab initio determination of the dielectric response of GaAs, AlAs, C, and SrO in the weighted-density approximation Journal of Physics and Chemistry of Solids. 61: 321-325. DOI: 10.1016/S0022-3697(99)00301-7  0.375
1999 Marzari N, Vanderbilt D, De Vita A, Payne MC. Thermal contraction and disordering of the Al(110) surface Physical Review Letters. 82: 3296-3299. DOI: 10.1103/Physrevlett.82.3296  0.623
1998 Marzari N, Vanderbilt D. Maximally-localized Wannier functions in perovskites: Cubic BaTiO3 Arxiv: Materials Science. 436: 146-155. DOI: 10.1063/1.56269  0.572
1998 Ge Q, King DA, Marzari N, Payne MC. First principles calculation of the energy and structure of two solid surface phases on Ir{100} Surface Science. 418: 529-535. DOI: 10.1016/S0039-6028(98)00764-X  0.53
1998 Silvestrelli PL, Marzari N, Vanderbilt D, Parrinello M. Maximally-localized wannier functions for disordered systems: Application to amorphous silicon Solid State Communications. 107: 7-11. DOI: 10.1016/S0038-1098(98)00175-6  0.512
1997 Molteni C, Marzari N, Payne MC, Heine V. Sliding mechanisms in aluminum grain boundaries Physical Review Letters. 79: 869-872. DOI: 10.1103/Physrevlett.79.869  0.525
1997 Marzari N, Vanderbilt D, Payne MC. Ensemble density-functional theory for Ab initio molecular dynamics of metals and finite-temperature insulators Physical Review Letters. 79: 1337-1340. DOI: 10.1103/Physrevlett.79.1337  0.647
1997 Marzari N, Vanderbilt D. Maximally localized generalized Wannier functions for composite energy bands Physical Review B - Condensed Matter and Materials Physics. 56: 12847-12865. DOI: 10.1103/Physrevb.56.12847  0.541
1996 Payne MC, Francis GP, Molteni C, Marzari N, Deyirmenjian V, Heine V. Ab initio investigation of grain boundary sliding Materials Research Society Symposium - Proceedings. 408: 283-289. DOI: 10.1557/Proc-408-283  0.466
1994 Marzari N, de Gironcoli S, Baroni S. Structure and phase stability of GaxIn1-xP solid solutions from computational alchemy. Physical Review Letters. 72: 4001-4004. PMID 10056354 DOI: 10.1103/Physrevlett.72.4001  0.301
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