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Nicola Marzari

Identifiers

  • name variant Nicola Marzari 0.60 · backfill

Papers (100)

  1. Rashba engineering at van der Waals interfaces cond-mat.mes-hall · 2026 · author #10
  2. Dynamical pseudopotentials cond-mat.mtrl-sci · 2026 · author #3
  3. Predicting challenging phase transitions with Bayesian active learning cond-mat.mtrl-sci · 2026 · author #5
  4. Probing the real-space density of spin-entangled electrons cond-mat.str-el · 2026 · author #14
  5. optimade-maker: Automated generation of interoperable materials APIs from static datasets cs.DB · 2026 · author #6
  6. Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab cs.DC · 2025 · author #17
  7. Extraction of the self energy and Eliashberg function from angle resolved photoemission spectroscopy using the xARPES code cond-mat.mtrl-sci · 2025 · author #4
  8. Imaging heat transport in suspended diamond nanostructures with integrated spin defect thermometers cond-mat.mes-hall · 2024 · author #9
  9. An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates cond-mat.mtrl-sci · 2019 · author #7
  10. Bayesian Neural Networks at Finite Temperature stat.ML · 2019 · author #2
  11. Band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water cond-mat.mtrl-sci · 2019 · author #6
  12. Valley-engineering mobilities in two-dimensional materials cond-mat.mtrl-sci · 2019 · author #5
  13. Determination of conduction and valence band electronic structure of LaTiOxNy thin film cond-mat.mtrl-sci · 2019 · author #4
  14. Unsupervised landmark analysis for jump detection in molecular dynamics simulations cond-mat.mtrl-sci · 2019 · author #3
  15. Solvent-aware Interfaces in Continuum Solvation physics.chem-ph · 2019 · author #6
  16. SIMPLE code: optical properties with optimal basis functions physics.comp-ph · 2018 · author #3
  17. Self-consistent site-dependent DFT+$U$ study of stoichiometric and defective SrMnO$_3$ cond-mat.mtrl-sci · 2018 · author #4
  18. Energetics and cathode voltages of LiMPO$_4$ olivines (M = Fe, Mn) from extended Hubbard functionals cond-mat.mtrl-sci · 2018 · author #2
  19. Continuum models of the electrochemical diffuse layer in electronic-structure calculations physics.comp-ph · 2018 · author #3
  20. Koopmans-compliant functionals and potentials and their application to the GW100 test-set physics.comp-ph · 2018 · author #4
  21. Mobility of 2D materials from first principles in an accurate and automated framework cond-mat.mtrl-sci · 2018 · author #3
  22. Precision and efficiency in solid-state pseudopotential calculations cond-mat.mtrl-sci · 2018 · author #5
  23. Modeling lithium-ion solid-state electrolytes with a pinball model cond-mat.mtrl-sci · 2018 · author #3
  24. Hubbard parameters from density-functional perturbation theory cond-mat.str-el · 2018 · author #2
  25. Nanoscale Surface Dynamics of Bi$_2$Te$_3$(111): Observation of a Prominent Surface Acoustic Wave and the Role of van der Waals Interactions cond-mat.mtrl-sci · 2018 · author #8
  26. Halogen-Bond Driven Self-Assembly of Perfluorocarbon Monolayers physics.chem-ph · 2018 · author #6
  27. Prediction of a large-gap and switchable Kane-Mele quantum spin Hall insulator cond-mat.mtrl-sci · 2017 · author #5
  28. Screening in orbital-density-dependent functionals physics.comp-ph · 2017 · author #4
  29. Koopmans-compliant spectral functionals for extended systems cond-mat.mtrl-sci · 2017 · author #4
  30. Boltzmann Transport in Nanostructures as a Friction Effect cond-mat.mtrl-sci · 2017 · author #2
  31. Achieving DFT accuracy with a machine-learning interatomic potential: thermomechanics and defects in bcc ferromagnetic iron cond-mat.mtrl-sci · 2017 · author #4
  32. Breakdown of optical phonons' splitting in two-dimensional materials cond-mat.mtrl-sci · 2016 · author #5
  33. Transport Waves as Crystal Excitations cond-mat.mtrl-sci · 2016 · author #2
  34. Performance of arsenene and antimonene double-gate MOSFETs from first principles cond-mat.mtrl-sci · 2016 · author #4
  35. The electronic thermal conductivity of graphene cond-mat.mtrl-sci · 2016 · author #3
  36. First-principles photoemission spectroscopy of DNA and RNA nucleobases from Koopmans-compliant functionals physics.chem-ph · 2016 · author #4
  37. Vibrational and thermoelastic properties of bcc iron from selected EAM potentials cond-mat.mtrl-sci · 2016 · author #3
  38. Thermal transport in crystals as a kinetic theory of relaxons cond-mat.mtrl-sci · 2016 · author #2
  39. Emergence of one-dimensional wires of free carriers in transition-metal-dichalcogenide nanostructures cond-mat.mtrl-sci · 2015 · author #2
  40. Band-like Electron Transport with Record-High Mobility in the TCNQ family cond-mat.mtrl-sci · 2015 · author #3
  41. AiiDA: Automated Interactive Infrastructure and Database for Computational Science physics.comp-ph · 2015 · author #4
  42. Engineering polar discontinuities in honeycomb lattices cond-mat.mtrl-sci · 2014 · author #3
  43. First-principles investigation of organic photovoltaic materials C$_{60}$, C$_{70}$, [C$_{60}$]PCBM, and bis-[C$_{60}$]PCBM using a many-body $G_0W_0$-Lanczos approach cond-mat.mtrl-sci · 2014 · author #3
  44. Electrostatics of solvated systems in periodic boundary conditions cond-mat.mtrl-sci · 2014 · author #2
  45. Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides cond-mat.mes-hall · 2014 · author #3
  46. Photoemission Spectroscopy and Orbital Imaging from Koopmans-Compliant Functionals cond-mat.mtrl-sci · 2014 · author #5
  47. Phonon-limited resistivity of graphene by first-principle calculations: electron-phonon interactions, strain-induced gauge field and Boltzmann equation cond-mat.mtrl-sci · 2014 · author #5
  48. Koopmans-compliant functionals and their performance against reference molecular data cond-mat.mtrl-sci · 2014 · author #5
  49. Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene cond-mat.mtrl-sci · 2014 · author #8
  50. Defect ordering and defect-domain wall interactions in PbTiO$_3$: A first-principles study cond-mat.mtrl-sci · 2013 · author #4
  51. BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis cond-mat.mtrl-sci · 2013 · author #5
  52. Thermodynamic stability of alkali metal/zinc double-cation borohydrides at low temperatures cond-mat.mtrl-sci · 2013 · author #7
  53. Donor and acceptor levels of organic photovoltaic compounds from first principles cond-mat.mtrl-sci · 2012 · author #7
  54. First Principles Quantum Transport with Electron-vibration Interactions: A Maximally Localized Wannier Function Approach cond-mat.mes-hall · 2012 · author #2
  55. Transport properties of room temperature ionic liquids from classical molecular dynamics physics.chem-ph · 2012 · author #2
  56. Maximally localized Wannier functions: Theory and applications cond-mat.mtrl-sci · 2011 · author #1
  57. Revised self-consistent continuum solvation in electronic-structure calculations physics.chem-ph · 2011 · author #3
  58. Electronic, vibrational and transport properties of pnictogen substituted ternary skutterudites cond-mat.mtrl-sci · 2011 · author #5
  59. Variational Minimization of Orbital-dependent Density Functionals cond-mat.mtrl-sci · 2011 · author #5
  60. Photoelectron properties of DNA and RNA bases from many-body perturbation theory cond-mat.mtrl-sci · 2011 · author #3
  61. Berry Phase and Pseudospin Winding Number in Bilayer Graphene cond-mat.mes-hall · 2011 · author #2
  62. Dominant Phonon Wavevectors and Strain-induced Splitting of the 2D Graphene Raman Mode cond-mat.mes-hall · 2011 · author #3
  63. Automated quantum conductance calculations using maximally-localised Wannier functions physics.comp-ph · 2011 · author #4
  64. Koopmans' condition for density-functional theory cond-mat.mtrl-sci · 2010 · author #5
  65. Dynamics and Thermodynamics of a Novel Phase of NaAlH4 cond-mat.mtrl-sci · 2009 · author #2
  66. Spin Channels in Functionalized Graphene Nanoribbons cond-mat.mtrl-sci · 2009 · author #4
  67. Linear and Non-linear Susceptibilities from Diffusion Quantum Monte Carlo: Application to Periodic Hydrogen Chains physics.chem-ph · 2009 · author #2
  68. A first-principles characterization of the structure and electronic structure of $\alpha$-S and Rh-S chalcogenides cond-mat.mtrl-sci · 2009 · author #2
  69. Surface energies, work functions, and surface relaxations of low index metallic surfaces from first-principles cond-mat.mtrl-sci · 2008 · author #2
  70. Vibrational Recognition of Adsorption Sites for Carbon Monoxide on Platinum and Platinum-Ruthenium Surfaces cond-mat.mtrl-sci · 2007 · author #3
  71. Bulk Aluminum at High Pressure: A First-Principles Study cond-mat.mtrl-sci · 2007 · author #3
  72. Electrostatics in Periodic Boundary Conditions and Real-space Corrections cond-mat.other · 2007 · author #4
  73. A converse approach to the calculation of NMR shielding tensors cond-mat.mtrl-sci · 2007 · author #4
  74. Phonon anharmonicities in graphite and graphene cond-mat.mtrl-sci · 2007 · author #3
  75. Spin and orbital magnetic response in metals: susceptibility and NMR shifts cond-mat.mtrl-sci · 2007 · author #2
  76. In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics cond-mat.mtrl-sci · 2007 · author #2
  77. Simulation of Heme using DFT+U: a step toward accurate spin-state energetics cond-mat.soft · 2007 · author #4
  78. Hydrogen bonding and coordination in normal and supercritical water from X-ray inelastic scattering cond-mat.soft · 2007 · author #7
  79. Hydrogen Dynamics in Superprotonic CsHSO4 cond-mat.mtrl-sci · 2007 · author #2
  80. Structure and energetics of solvated ferrous and ferric ions: Car-Parrinello molecular dynamics in the DFT+U formalism cond-mat.mtrl-sci · 2007 · author #3
  81. The Effect of Counterions on the Interactions of Charged Oligothiophenes cond-mat.mtrl-sci · 2006 · author #3
  82. Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach cond-mat.soft · 2006 · author #4
  83. Cycloaddition Functionalizations to Preserve or Control the Conductance of Carbon Nanotubes cond-mat.mtrl-sci · 2006 · author #2
  84. Realistic, quantitative descriptions of electron-transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics cond-mat.mtrl-sci · 2006 · author #3
  85. Dynamical Structure, Bonding, and Thermodynamics of the Superionic Sublattice in alpha-AgI cond-mat.mtrl-sci · 2006 · author #2
  86. Static dielectric properties of carbon nanotubes from first principles cond-mat.mes-hall · 2006 · author #2
  87. Stacking of oligo and polythiophenes cations in solution: surface tension and dielectric saturation cond-mat.mtrl-sci · 2005 · author #3
  88. Dielectric Response of Periodic Systems from Quantum Monte Carlo Calculations cond-mat.other · 2005 · author #4
  89. A unified electrostatic and cavitation model for first-principles molecular dynamics in solution cond-mat.mtrl-sci · 2005 · author #5
  90. Layering at liquid metal surfaces and interfaces: Friedel oscillations and confinement effects cond-mat.mtrl-sci · 2005 · author #2
  91. Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes cond-mat.mtrl-sci · 2005 · author #3
  92. Electronic-enthalpy functional for finite systems under pressure cond-mat.mtrl-sci · 2005 · author #4
  93. Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics cond-mat.soft · 2005 · author #2
  94. pi-stacking in thiophene oligomers as the driving force for electroactive materials and devices cond-mat.mtrl-sci · 2005 · author #2
  95. High-accuracy first-principles determination of the structural, vibrational and thermodynamical properties of diamond, graphite, and derivatives cond-mat.mtrl-sci · 2004 · author #2
  96. Pi-stacking in charged thiophene oligomers cond-mat.mtrl-sci · 2004 · author #2
  97. Ab-initio transport properties of nanostructures from maximally-localized Wannier functions cond-mat.mes-hall · 2003 · author #2
  98. Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen cond-mat.mtrl-sci · 2000 · author #3
  99. Maximally-localized Wannier functions in perovskites: Cubic BaTiO3 cond-mat.mtrl-sci · 1998 · author #1
  100. Maximally-localized generalized Wannier functions for composite energy bands cond-mat.mtrl-sci · 1997 · author #1

Mentions

  • 1412.2471 #3 · backfill · confidence 0.70 Nicola Marzari
  • 1411.2149 #3 · backfill · confidence 0.70 Nicola Marzari
  • 1410.7948 #2 · backfill · confidence 0.70 Nicola Marzari
  • 1410.7325 #3 · backfill · confidence 0.70 Nicola Marzari
  • 1409.4210 #5 · backfill · confidence 0.70 Nicola Marzari
  • 1407.0830 #5 · backfill · confidence 0.70 Nicola Marzari
  • 1405.4635 #5 · backfill · confidence 0.70 Nicola Marzari
  • 1403.4603 #8 · backfill · confidence 0.70 Nicola Marzari
  • 1312.4701 #4 · backfill · confidence 0.70 Nicola Marzari
  • 2512.22173 #17 · arxiv_oai · confidence 0.70 Nicola Marzari
  • 1305.1587 #5 · backfill · confidence 0.70 Nicola Marzari
  • 1304.4088 #7 · backfill · confidence 0.70 Nicola Marzari
  • 1210.7973 #7 · backfill · confidence 0.70 Nicola Marzari
  • 1204.6369 #2 · backfill · confidence 0.70 Nicola Marzari
  • 1201.1563 #2 · backfill · confidence 0.70 Nicola Marzari
  • 1112.5411 #1 · backfill · confidence 0.70 Nicola Marzari
  • 1112.5332 #3 · backfill · confidence 0.70 Nicola Marzari
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  • 1108.5726 #5 · backfill · confidence 0.70 Nicola Marzari
  • 1107.1833 #3 · backfill · confidence 0.70 Nicola Marzari
  • 1105.1159 #2 · backfill · confidence 0.70 Nicola Marzari
  • 2603.23536 #6 · arxiv_oai · confidence 0.70 Nicola Marzari
  • 1102.5317 #3 · backfill · confidence 0.70 Nicola Marzari
  • 1101.3754 #4 · backfill · confidence 0.70 Nicola Marzari
  • 1008.1934 #5 · backfill · confidence 0.70 Nicola Marzari
  • 0910.2760 #2 · backfill · confidence 0.70 Nicola Marzari
  • 0909.1253 #4 · backfill · confidence 0.70 Nicola Marzari
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  • 0908.1625 #2 · backfill · confidence 0.70 Nicola Marzari
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  • 0711.0174 #3 · backfill · confidence 0.70 Nicola Marzari
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Frequent Coauthors