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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