Nicola Marzari

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Giovanni PizziLaboratory for Materials Simulations, Paul Scherrer Institute (PSI), Villigen PSI, SwitzerlandVerified email at psi.ch
David VanderbiltProfessor of Physics and Astronomy, Rutgers UniversityVerified email at physics.rutgers.edu
Marco GibertiniUniversity of Modena and Reggio EmiliaVerified email at unimore.it
Matteo CococcioniUniversity of PaviaVerified email at unipv.it
Francesco MauriSapienza Università di RomaVerified email at uniroma1.it
Davide CampiUniversity of Milano-BicoccaVerified email at unimib.it
Young-Su LeeKorea Institute of Science and TechnologyVerified email at kist.re.kr
Boris KozinskyHarvard UniversityVerified email at seas.harvard.edu
Nicolas MounetResearch scientist, CERNVerified email at epfl.ch
Oliviero AndreussiAssistant Professor, Department of Physics, University of North TexasVerified email at unt.edu
Thibault SohierCNRS, Laboratoire Charles Coulomb, MontpellierVerified email at umontpellier.fr
Antimo MarrazzoJunior Assistant Professor (RTDa) at University of TriesteVerified email at units.it
Heather J. KulikChemical Engineering, Massachusetts Institute of TechnologyVerified email at mit.edu
Andrea CepellottiHarvard University, School of Engineering and Applied SciencesVerified email at g.harvard.edu
Iurii TimrovÉcole Polytechnique Fédérale de Lausanne (EPFL STI IMX THEOS)Verified email at epfl.ch
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University Verified email at princeton.edu
Arash MostofiDepartments of Materials and Physics, Imperial College LondonVerified email at imperial.ac.uk
Jonathan YatesDepartment of Materials, University of OxfordVerified email at materials.ox.ac.uk
Damian ScherlisUniversidad de Buenos AiresVerified email at qi.fcen.uba.ar
Ivano E. CastelliAssociate Professor, Autonomous Materials Discovery, DTU EnergyVerified email at dtu.dk

Nicola Marzari

Chair of Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne (EPFL)

Verified email at epfl.ch - Homepage

computational materials science condensed matter physics first-principles calculations density-functional theory


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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... Journal of physics: Condensed matter 21 (39), 395502, 2009	22064	2009
Maximally localized generalized Wannier functions for composite energy bands N Marzari, D Vanderbilt Physical review B 56 (20), 12847, 1997	4131	1997
Advanced capabilities for materials modelling with Quantum ESPRESSO P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ... Journal of physics: Condensed matter 29 (46), 465901, 2017	4062	2017
wannier90: A tool for obtaining maximally-localised Wannier functions AA Mostofi, JR Yates, YS Lee, I Souza, D Vanderbilt, N Marzari Computer physics communications 178 (9), 685-699, 2008	2929	2008
Maximally localized Wannier functions: Theory and applications N Marzari, AA Mostofi, JR Yates, I Souza, D Vanderbilt Reviews of Modern Physics 84 (4), 1419, 2012	2207	2012
Uniaxial strain in graphene by Raman spectroscopy: peak splitting, Grüneisen parameters, and sample orientation TMG Mohiuddin, A Lombardo, RR Nair, A Bonetti, G Savini, R Jalil, ... Physical Review B 79 (20), 205433, 2009	2013	2009
Maximally localized Wannier functions for entangled energy bands I Souza, N Marzari, D Vanderbilt Physical Review B 65 (3), 035109, 2001	1759	2001
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions AA Mostofi, JR Yates, G Pizzi, YS Lee, I Souza, D Vanderbilt, N Marzari Computer Physics Communications 185 (8), 2309-2310, 2014	1413	2014
First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives N Mounet, N Marzari Physical Review B 71 (20), 205214, 2005	1218	2005
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds N Mounet, M Gibertini, P Schwaller, D Campi, A Merkys, A Marrazzo, ... Nature nanotechnology 13 (3), 246-252, 2018	1188	2018
Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016	1035*	2016
Thermal contraction and disordering of the Al (110) surface N Marzari, D Vanderbilt, A De Vita, MC Payne Physical review letters 82 (16), 3296, 1999	1033	1999
Large-Area Epitaxial Monolayer MoS₂ D Dumcenco, D Ovchinnikov, K Marinov, P Lazic, M Gibertini, N Marzari, ... ACS nano 9 (4), 4611-4620, 2015	738	2015
The shear mode of multilayer graphene PH Tan, WP Han, WJ Zhao, ZH Wu, K Chang, H Wang, YF Wang, ... Nature materials 11 (4), 294-300, 2012	645	2012
Wannier90 as a community code: new features and applications G Pizzi, V Vitale, R Arita, S Blügel, F Freimuth, G Géranton, M Gibertini, ... Journal of Physics: Condensed Matter 32 (16), 165902, 2020	558	2020
Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard Approach HJ Kulik, M Cococcioni, DA Scherlis, N Marzari Physical Review Letters 97 (10), 103001, 2006	542	2006
Thermal conductivity of graphene and graphite: collective excitations and mean free paths G Fugallo, A Cepellotti, L Paulatto, M Lazzeri, N Marzari, F Mauri Nano letters 14 (11), 6109-6114, 2014	495	2014
Phonon anharmonicities in graphite and graphene N Bonini, M Lazzeri, N Marzari, F Mauri Physical review letters 99 (17), 176802, 2007	476	2007
Role of disorder and anharmonicity in the thermal conductivity of silicon-germanium alloys: A first-principles study J Garg, N Bonini, B Kozinsky, N Marzari Physical review letters 106 (4), 045901, 2011	475	2011
Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles NE Singh-Miller, N Marzari Physical Review B 80 (23), 235407, 2009	465	2009

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