All Stories

  1. Q4Q: Quantum Computation for Quantum Prediction of Materials and Molecular Properties

    Article • January 2024, Office of Scientific and Technical Information (OSTI)

    Professor Marco Fornari

  2. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

    Article • Nature Reviews Physics, November 2023, Springer Science + Business Media

    Professor Marco Fornari

  3. Tuning and interpretation of electronic transport properties with

    Article • Computer Physics Communications, November 2023, Elsevier

    Professor Marco Fornari

  4. Pseudobinary Approach to the Discovery and Design of Copper-Based Sulfides

    Article • Chemistry of Materials, September 2023, American Chemical Society (ACS)

    Professor Marco Fornari

  5. Lone Pair Rotation and Bond Heterogeneity Leading to Ultralow Thermal Conductivity in Aikinite

    Article • Journal of the American Chemical Society, April 2023, American Chemical Society (ACS)

    Professor Marco Fornari, Dr Paz Vaqueiro

  6. aflow++: A C++ framework for autonomous materials design

    Article • Computational Materials Science, January 2023, Elsevier

    Professor Marco Fornari

  7. Microscopic picture of paraelectric perovskites from structural prototypes

    Article • Physical Review Research, March 2022, American Physical Society (APS)

    Professor Marco Fornari

  8. Two-Layer High-Throughput: Effective Mass Calculations Including Warping

    Article • Engineering, March 2022, Elsevier

    Professor Marco Fornari

  9. A Tunable Structural Family with Ultralow Thermal Conductivity: Copper-Deficient Cu1–x□xPb1–xBi1+xS3

    Article • Journal of the American Chemical Society, January 2022, American Chemical Society (ACS)

    Professor Marco Fornari, Dr Paz Vaqueiro

  10. Tuning the electronic and magnetic properties of lizardite clay by chemical substitution

    Article • Molecular Systems Design & Engineering, January 2022, Royal Society of Chemistry

    Professor Marco Fornari

  11. Advanced modeling of materials with PAOFLOW 2.0: New features and software design

    Article • Computational Materials Science, December 2021, Elsevier

    Professor Marco Fornari

  12. Local-Disorder-Induced Low Thermal Conductivity in Degenerate Semiconductor Cu22Sn10S32

    Article • Inorganic Chemistry, October 2021, American Chemical Society (ACS)

    Professor Marco Fornari

  13. Key Role of d0 and d10 Cations for the Design of Semiconducting Colusites: Large Thermoelectric ZT in Cu26Ti2Sb6S32 Compounds

    Article • Chemistry of Materials, April 2021, American Chemical Society (ACS)

    Professor Marco Fornari

  14. Hyperbolic Metamaterials with Extreme Mechanical Hardness

    Article • Advanced Optical Materials, March 2021, Wiley

    Professor Marco Fornari

  15. Investigating the Chinese postman problem on a quantum annealer

    Article • Quantum Machine Intelligence, January 2021, Springer Science + Business Media

    Professor Marco Fornari

  16. Ordered sphalerite derivative Cu5Sn2S7: a degenerate semiconductor with high carrier mobility in the Cu–Sn–S diagram

    Article • Journal of Materials Chemistry A, January 2021, Royal Society of Chemistry

    Professor Marco Fornari

  17. High-Throughput Investigation of the Electron Transport Properties in Si₁-ₓGeₓ Alloys

    Article • IEEE Access, January 2021, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Marco Fornari

  18. Inorganic Thermoelectric Materials

    Article • January 2021, Royal Society of Chemistry

    Professor Marco Fornari

  19. Origin of Low Thermal Conductivity in In4Se3

    Article • ACS Applied Energy Materials, December 2020, American Chemical Society (ACS)

    Professor Marco Fornari, Dr Paz Vaqueiro

  20. Transport properties and electronic density-of-states of Zn-doped colusite Cu26Cr2Ge6S32

    Article • Applied Physics Letters, October 2020, American Institute of Physics

    Professor Marco Fornari

  21. Networks of materials: Construction and structural analysis

    Article • AIChE Journal, October 2020, Wiley

    Professor Marco Fornari

  22. Toppling the Transport Properties with Cationic Overstoichiometry in Thermoelectric Colusite: [Cu26Cr2Ge6]1+δS32

    Article • ACS Applied Energy Materials, April 2020, American Chemical Society (ACS)

    Professor Marco Fornari

  23. High-Throughput Computational Search for Half-Metallic Oxides

    Article • Molecules, April 2020, MDPI AG

    Professor Marco Fornari

  24. Vibrational spectral fingerprinting for chemical recognition of biominerals

    Article • ChemPhysChem, March 2020, Wiley

    Professor Marco Fornari

  25. Disorder-driven glasslike thermal conductivity in colusite Cu26V2Sn6S32 investigated by Mössbauer spectroscopy and inelastic neutron scattering

    Article • Physical Review Materials, February 2020, American Physical Society (APS)

    Professor Marco Fornari

  26. Jahn–Teller Driven Electronic Instability in Thermoelectric Tetrahedrite

    Article • Advanced Functional Materials, February 2020, Wiley

    Professor Marco Fornari, Dr Paz Vaqueiro

  27. Vacancies in graphene: an application of adiabatic quantum optimization

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Professor Marco Fornari

  28. Thermoelectric Properties of Minerals with the Mawsonite Structure

    Article • ACS Applied Energy Materials, November 2019, American Chemical Society (ACS)

    Dr Paz Vaqueiro, Professor Marco Fornari

  29. Copper‐Rich Thermoelectric Sulfides: Size‐Mismatch Effect and Chemical Disorder in the [ T S 4 ]Cu 6 Complexes of Cu 26 T 2 Ge ...

    Article • Angewandte Chemie, October 2019, Wiley

    Professor Marco Fornari

  30. Mechanical Properties of Chemically Modified Clay

    Article • Scientific Reports, September 2019, Springer Science + Business Media

    Professor Marco Fornari

  31. AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

    Article • Physical Review Materials, July 2019, American Physical Society (APS)

    Professor Marco Fornari

  32. Coordination corrected ab initio formation enthalpies

    Article • npj Computational Materials, May 2019, Springer Science + Business Media

    Professor Marco Fornari

  33. Machine Learning the Voltage of Electrode Materials in Metal-Ion Batteries

    Article • ACS Applied Materials & Interfaces, April 2019, American Chemical Society (ACS)

    Professor Marco Fornari

  34. Giant spin Hall effect in two-dimensional monochalcogenides

    Article • 2D Materials, February 2019, Institute of Physics Publishing

    Professor Marco Fornari

  35. The AFLOW Fleet for Materials Discovery

    Article • January 2019, Springer Science + Business Media

    Professor Marco Fornari

  36. High Power Factors of Thermoelectric Colusites Cu 26 T 2 Ge 6 S 32 ( T = Cr, Mo, W): Toward Functionalization of the Conductive “Cu–...

    Article • Advanced Energy Materials, December 2018, Wiley

    Professor Marco Fornari

  37. The 2019 materials by design roadmap

    Article • Journal of Physics D Applied Physics, October 2018, Institute of Physics Publishing

    Professor Marco Fornari

  38. Spinodal Superlattices of Topological Insulators

    Article • Chemistry of Materials, March 2018, American Chemical Society (ACS)

    Professor Marco Fornari

  39. PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials

    Article • Computational Materials Science, February 2018, Elsevier

    Professor Marco Fornari

  40. High-Performance Thermoelectric Bulk Colusite by Process Controlled Structural Disordering

    Article • Journal of the American Chemical Society, January 2018, American Chemical Society (ACS)

    Professor Marco Fornari

  41. Systematic Band Gap Tuning of BaSnO3 via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites

    Article • Chemistry of Materials, November 2017, American Chemical Society (ACS)

    Professor Marco Fornari

  42. An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

    Article • npj Computational Materials, October 2017, Nature

    Professor Marco Fornari

  43. Improved electronic structure and magnetic exchange interactions in transition metal oxides

    Article • Journal of Physics Condensed Matter, October 2017, Institute of Physics Publishing

    Professor Marco Fornari

  44. AFLUX: The LUX materials search API for the AFLOW data repositories

    Article • Computational Materials Science, September 2017, Elsevier

    Professor Marco Fornari

  45. AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians

    Article • Computational Materials Science, August 2017, Elsevier

    Professor Marco Fornari

  46. Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

    Article • Physical Review Materials, June 2017, American Physical Society (APS)

    Professor Marco Fornari

  47. Lead-Free Polycrystalline Ferroelectric Nanowires with Enhanced Curie Temperature

    Article • Advanced Functional Materials, June 2017, Wiley

    Dr Yonatan Calahorra, Professor Marco Fornari

  48. High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity

    Article • Scripta Materialia, March 2017, Elsevier

    Professor Marco Fornari

  49. The Maximum Edge Weight Clique Problem: Formulations and Solution Approaches

    Article • January 2017, Springer Science + Business Media

    Professor Marco Fornari, Dalila BMM Fontes

  50. Ultralow Lattice Thermal Conductivity and Enhanced Thermoelectric Performance in SnTe:Ga Materials

    Article • Chemistry of Materials, December 2016, American Chemical Society (ACS)

    Professor Marco Fornari

  51. High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

    Article • Computational Materials Science, December 2016, Elsevier

    Professor Marco Fornari

  52. Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles

    Article • October 2016, American Physical Society (APS)

    Professor Marco Fornari

  53. Thermoelectric properties of pnictogen-substituted skutterudites with alkaline-earth fillers using first-principles calculations

    Article • Journal of Applied Physics, May 2016, American Institute of Physics

    Professor Marco Fornari

  54. Accurate tight-binding Hamiltonians for two-dimensional and layered materials

    Article • March 2016, American Physical Society (APS)

    Professor Marco Fornari

  55. Density of States for Warped Energy Bands

    Article • Scientific Reports, February 2016, Nature

    Professor Marco Fornari

  56. Band Degeneracy, Low Thermal Conductivity, and High Thermoelectric Figure of Merit in SnTe–CaTe Alloys

    Article • Chemistry of Materials, January 2016, American Chemical Society (ACS)

    Professor Marco Fornari

  57. Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets

    Article • January 2016, American Physical Society (APS)

    Professor Marco Fornari

  58. First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Professor Marco Fornari

  59. The AFLOW standard for high-throughput materials science calculations

    Article • Computational Materials Science, October 2015, Elsevier

    Professor Marco Fornari

  60. Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional

    Article • Physical Review B, June 2015, American Physical Society (APS)

    Professor Marco Fornari

  61. Prediction of high thermoelectric potential in AMN2 layered nitrides: electronic structure, phonons, and anharmonic effects

    Article • Journal of Materials Chemistry A, January 2015, Royal Society of Chemistry

    Professor Marco Fornari

  62. The role of copper in the thermal conductivity of thermoelectric oxychalcogenides: do lone pairs matter?

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Paz Vaqueiro, Professor Marco Fornari

  63. An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

    Article • Computer Physics Communications, August 2014, Elsevier

    Professor Marco Fornari

  64. Theory of band warping and its effects on thermoelectronic transport properties

    Article • Physical Review B, April 2014, American Physical Society (APS)

    Professor Marco Fornari

  65. High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

    Article • Physical Review B, April 2014, American Physical Society (APS)

    Professor Marco Fornari

  66. Electronic transport properties of pnictogen-substituted skutterudites with alkaline-earth fillers

    Article • MRS Proceedings, January 2014, Springer Science + Business Media

    Professor Marco Fornari

  67. BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

    Article • Computer Physics Communications, January 2014, Elsevier

    Professor Marco Fornari

  68. Computational Materials Discovery Goes Platinum

    Article • Physics, December 2013, American Physical Society (APS)

    Professor Marco Fornari

  69. Frequency of Filler Vibrations in CoSb 3 Skutterudites: A Mechanical Interpretation

    Article • Journal of the Physical Society of Japan, January 2013, Physical Society of Japan

    Professor Marco Fornari

  70. First principles NMR study of fluorapatite under pressure

    Article • Solid State Nuclear Magnetic Resonance, July 2012, Elsevier

    Professor Marco Fornari

  71. Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

    Article • Physical Review B, June 2012, American Physical Society (APS)

    Professor Marco Fornari

  72. Minds-On Audio-Guided Activities (MAGA): More Than Hearing and Better Than Seeing

    Article • The Physics Teacher, January 2012, American Association of Physics Teachers (AAPT)

    Professor Marco Fornari

  73. Quasiharmonic Vibrational Properties of TiNiSn from Ab Initio Phonons

    Article • Journal of Electronic Materials, December 2011, Springer Science + Business Media

    Professor Marco Fornari

  74. Exploring Potential Thermoelectric Materials: Electronic Structure Calculations of Y3Ru4Ge13 and Related Compounds

    Article • Science of Advanced Materials, August 2011, American Scientific Publishers

    Professor Marco Fornari

  75. Screening for high-performance piezoelectrics using high-throughput density functional theory

    Article • Physical Review B, July 2011, American Physical Society (APS)

    Professor Marco Fornari

  76. Effects of filling in CoSb 3 : Local structure, band gap, and phonons from first principles

    Article • Physical Review B, January 2010, American Physical Society (APS)

    Professor Marco Fornari

  77. Bone Bio-Mineralization: in Depth Analysis of Hydroxylapatite Crystallization Through Experiments and Simulations

    Article • January 2010, American Institute of Physics

    Professor Marco Fornari

  78. Electronic structure and transport properties of ternary skutterudite: CoX3/2Y3/2

    Article • MRS Proceedings, January 2009, Cambridge University Press

    Professor Marco Fornari

  79. Direct and Indirect Effects of Filling on Electronic Structure of Skutterudites

    Article • MRS Proceedings, January 2009, Cambridge University Press

    Professor Marco Fornari

  80. Structure and dynamics of perovskite hydrides A Mg H 3 ( A = Na , K, Rb) in relation to the corresponding fluorides: A first-principles study

    Article • Physical Review B, December 2007, American Physical Society (APS)

    Professor Marco Fornari

  81. Electronic structure and disorder in NaxCoO2 and SrRh2O4

    Article • Solid State Sciences, July 2007, Elsevier

    Professor Marco Fornari

  82. Density functional calculations and analysis of the crystal structure of Pb 2 P 2 O 7

    Article • Physical Review B, May 2007, American Physical Society (APS)

    Professor Marco Fornari

  83. Thermoelectric properties of rhodates: Layered β − SrRh 2 O 4 and spinel ZnRh 2 O 4

    Article • Physical Review B, January 2007, American Physical Society (APS)

    Professor Marco Fornari

  84. Structural model of amorphous silicon annealed with tight binding

    Article • Physical Review B, November 2006, American Physical Society (APS)

    Professor Marco Fornari

  85. Role of A-Site and B-Site Ions in Perovskite Ferroelectricity

    Article • Ferroelectrics, August 2006, Taylor & Francis

    Professor Marco Fornari

  86. Time-resolved photoluminescence spectroscopy of individual Te impurity centers in ZnSe

    Article • Physical Review B, February 2006, American Physical Society (APS)

    Professor Marco Fornari

  87. The role of Pb in piezoelectrics and possible substitutions for it

    Article • Journal de Physique IV (Proceedings), September 2005, EDP Sciences

    Professor Marco Fornari

  88. Interplay between A -site and B -site driven instabilities in perovskites

    Article • Physical Review B, August 2005, American Physical Society (APS)

    Professor Marco Fornari

  89. Lattice instabilities and ferroelectricity in A ScO 3 perovskite alloys

    Article • Physical Review B, May 2004, American Physical Society (APS)

    Professor Marco Fornari

  90. Lattice instabilities in (Pb,Cd)TiO3 alloys

    Article • Applied Physics Letters, October 2002, American Institute of Physics

    Professor Marco Fornari

  91. Wannier functions characterization of floating bonds in a-Si

    Article • Computational Materials Science, March 2001, Elsevier

    Professor Marco Fornari

  92. Possible coexistence of rotational and ferroelectric lattice distortions in rhombohedral PbZr x Ti 1 − x O 3

    Article • February 2001, American Physical Society (APS)

    Professor Marco Fornari

  93. Coordination defects in amorphous silicon and hydrogenated amorphous silicon: a characterization from first-principles calculations

    Article • Philosophical Magazine B, April 2000, Taylor & Francis

    Professor Marco Fornari

  94. Floating bonds and gap states in a-Si and a-Si:H from first principles calculations

    Article • EPL (Europhysics Letters), August 1999, Institute of Physics Publishing

    Professor Marco Fornari

  95. Prediction of room-temperature high-thermoelectric performance in n-type La(Ru1−xRhx)4Sb12

    Article • Applied Physics Letters, June 1999, American Institute of Physics

    Professor Marco Fornari

  96. Electronic structure and thermoelectric prospects of phosphide skutterudites

    Article • April 1999, American Physical Society (APS)

    Professor Marco Fornari

  97. Electronic structure and wave functions of interface states in HgTe-CdTe quantum wells and superlattices

    Article • June 1997, American Physical Society (APS)

    Professor Marco Fornari

  98. Prediction of room temperature high thermopower in n-type filled skutterudites La-Rh-Ru-Sb

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Professor Marco Fornari

  99. First principles studies of novel thermoelectric materials

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Professor Marco Fornari