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51

Phonon softening and high-pressure low-symmetry phases of cesium iodide

Nardelli, Marco Buongiorno, Baroni, Stefano, Giannozzi, Paolo

Journal:

Physical Review Letters

Year:

1992

Language:

english

File:

PDF, 948 KB

english, 1992

52

First-principles theory of metal-alkaline earth oxide interfaces

Nuñez, Matías, Nardelli, Marco Buongiorno

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 630 KB

english, 2006

53

A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

Taylor, Richard H., Rose, Frisco, Toher, Cormac, Levy, Ohad, Yang, Kesong, Buongiorno Nardelli, Marco, Curtarolo, Stefano

Journal:

Computational Materials Science

Year:

2014

Language:

english

File:

PDF, 2.16 MB

english, 2014

54

real-space method for ab initio quantum transport calculations: Application to carbon nanotube–metal contacts

Nardelli, Marco Buongiorno, Fattebert, J.-L., Bernholc, J.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 162 KB

english, 2001

55

Ti-decorated C[sub 60] as catalyst for hydrogen generation and storage

Huang, Liping, Liu, Ying-Chun, Gubbins, Keith E., Nardelli, Marco Buongiorno

Journal:

Applied Physics Letters

Year:

2010

Language:

english

File:

PDF, 468 KB

english, 2010

56

Theory of surface morphology of wurtzite GaN (0001) surfaces

Rapcewicz, Krzysztof, Buongiorno Nardelli, Marco, Bernholc, J.

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 131 KB

english, 1997

57

Intrinsic electron transport properties of carbon nanotube Y-junctions

Meunier, Vincent, Nardelli, Marco Buongiorno, Bernholc, J., Zacharia, Thomas, Charlier, Jean-Christophe

Journal:

Applied Physics Letters

Year:

2002

Language:

english

File:

PDF, 287 KB

english, 2002

58

Strain effects on the interface properties of nitride semiconductors

Nardelli, Marco Buongiorno, Rapcewicz, Krzysztof, Bernholc, J.

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 82 KB

english, 1997

59

First principles theory of artificial metal chains on NiAl(110) surface

Calzolari, Arrigo, Buongiorno Nardelli, Marco

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 609 KB

english, 2005

60

A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons

Santiso, Erik E., Buongiorno Nardelli, Marco, Gubbins, Keith E.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 724 KB

english, 2008

61

as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery

Agapito, Luis A., Curtarolo, Stefano, Buongiorno Nardelli, Marco

Journal:

Physical Review X

Year:

2015

Language:

english

File:

PDF, 667 KB

english, 2015

62

Rational computational design of optimal catalytic surfaces

Paul, Sujata, Nardelli, Marco Buongiorno

Journal:

Applied Physics Letters

Year:

2010

Language:

english

File:

PDF, 874 KB

english, 2010

63

Activation of water on the TiO2 (110) surface: The case of Ti adatoms

Miao, Meng, Liu, Yingchun, Wang, Qi, Wu, Tao, Huang, Liping, Gubbins, Keith E., Nardelli, Marco Buongiorno

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.20 MB

english, 2012

64

Ab initio thermal transport properties of nanostructures from density functional perturbation theory

Calzolari, Arrigo, Jayasekera, Thushari, Kim, Ki Wook, Nardelli, Marco Buongiorno

Journal:

Journal of Physics Condensed Matter

Year:

2012

Language:

english

File:

PDF, 874 KB

english, 2012

65

Unconventional co-existence of plasmon and thermoelectric activity in In:ZnO nanowires

Catellani, Alessandra, Ruini, Alice, Nardelli, Marco Buongiorno, Calzolari, Arrigo

Journal:

Year:

2015

Language:

english

File:

PDF, 1.14 MB

english, 2015

66

Sequestration and selective oxidation of carbon monoxide on graphene edges

Paul, Sujata, Santiso, Erik E, Buongiorno Nardelli, Marco

Journal:

Journal of Physics Condensed Matter

Year:

2009

Language:

english

File:

PDF, 1.23 MB

english, 2009

67

Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde

Santiso, Erik E., George, Aaron M., Gubbins, Keith E., Buongiorno Nardelli, Marco

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 134 KB

english, 2006

68

Dissociation of water over Ti-decorated C[sub 60]

Liu, Yingchun, Huang, Liping, Gubbins, Keith E., Nardelli, Marco Buongiorno

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.89 MB

english, 2010

69

Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites

Tang, Yinglu, Gibbs, Zachary M., Agapito, Luis A., Li, Guodong, Kim, Hyun-Sik, Nardelli, Marco Buongiorno, Curtarolo, Stefano, Snyder, G. Jeffrey

Journal:

Nature Materials

Year:

2015

Language:

english

File:

PDF, 941 KB

english, 2015

70

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

Usanmaz, Demet, Nath, Pinku, Plata, Jose J., Hart, Gus L. W., Takeuchi, Ichiro, Nardelli, Marco Buongiorno, Fornari, Marco, Curtarolo, Stefano

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 4.24 MB

english, 2016

71

Theory of Interfaces and Surfaces of Wide-Gap Nitrides

Rapcewicz, Krzysztof, Nardelli, Marco Buongiorno, Bungaro, Claudia, Briggs, E. L., Bernholc, J

Journal:

MRS Proceedings

Year:

1997

Language:

english

File:

PDF, 398 KB

english, 1997

72

Field Emission Properties of BN/C and BN@C Hybrid Nanotubes

Meunier, Vincent, Buongiorno Nardelli, Marco, Shelton, William, Roland, Christopher, Bernholc, Jerry, Zacharia, Thomas

Journal:

MRS Proceedings

Year:

2002

Language:

english

File:

PDF, 339 KB

english, 2002

73

Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices

Calzolari, Arrigo, Ferretti, Andrea, Nardelli, Marco Buongiorno

Journal:

Year:

2007

Language:

english

File:

PDF, 455 KB

english, 2007

74

ChemInform Abstract: Iron(II) Spin Crossover Films on Au(111): Scanning Probe Microscopy and Photoelectron Spectroscopy

Pronschinske, Alex, Bruce, Robert C., Lewis, Geoff, Chen, Yifeng, Calzolari, Arrigo, Buongiorno-Nardelli, Marco, Shultz, David A., You, Wei, Dougherty, Daniel B.

Journal:

Year:

2014

File:

PDF, 18 KB

2014

75

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

Gopal, Priya, Fornari, Marco, Curtarolo, Stefano, Agapito, Luis A., Liyanage, Laalitha S. I., Nardelli, Marco Buongiorno

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 1.44 MB

english, 2015

76

Atomistic simulations of aromatic polyurea and polyamide for capacitive energy storage

Dong, Rui, Ranjan, V., Buongiorno Nardelli, Marco, Bernholc, J.

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 2.26 MB

english, 2015

77

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

Agapito, Luis A., Ismail-Beigi, Sohrab, Curtarolo, Stefano, Fornari, Marco, Nardelli, Marco Buongiorno

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 1.41 MB

english, 2016

78

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

Agapito, Luis A., Fornari, Marco, Ceresoli, Davide, Ferretti, Andrea, Curtarolo, Stefano, Nardelli, Marco Buongiorno

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 1.18 MB

english, 2016

79

First-principles simulations of PVDF copolymers with high dielectric energy density: PVDF-HFP and PVDF-BTFE

Dong, Rui, Ranjan, V., Buongiorno Nardelli, Marco, Bernholc, J.

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 1.63 MB

english, 2016

80

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

Nath, Pinku, Plata, Jose J., Usanmaz, Demet, Al Rahal Al Orabi, Rabih, Fornari, Marco, Nardelli, Marco Buongiorno, Toher, Cormac, Curtarolo, Stefano

Journal:

Computational Materials Science

Year:

2016

Language:

english

File:

PDF, 788 KB

english, 2016

81

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

D'Amico, Pino, Agapito, Luis, Catellani, Alessandra, Ruini, Alice, Curtarolo, Stefano, Fornari, Marco, Nardelli, Marco Buongiorno, Calzolari, Arrigo

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 756 KB

english, 2016

82

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

Nath, Pinku, Plata, Jose J., Usanmaz, Demet, Toher, Cormac, Fornari, Marco, Buongiorno Nardelli, Marco, Curtarolo, Stefano

Journal:

Scripta Materialia

Year:

2016

Language:

english

File:

PDF, 631 KB

english, 2016

83

Insights on the drivers of genetic divergence in the European anchovy

Catanese, Gaetano, Watteaux, Romain, Montes, Iratxe, Barra, Marco, Rumolo, Paola, Borme, Diego, Buongiorno Nardelli, Bruno, Botte, Vincenzo, Mazzocchi, Maria Grazia, Genovese, Simona, Di Capua, Iole,

Journal:

Scientific Reports

Year:

2017

Language:

english

File:

PDF, 2.38 MB

english, 2017

84

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

Rose, Frisco, Toher, Cormac, Gossett, Eric, Oses, Corey, Nardelli, Marco Buongiorno, Fornari, Marco, Curtarolo, Stefano

Journal:

Computational Materials Science

Year:

2017

Language:

english

File:

PDF, 1.29 MB

english, 2017

85

Systematic band-gap tuning of BaSnO 3 via chemical substitutions: the role of clustering in mixed-valence perovskites

Lee, Seunghun, Wang, Haihang, Gopal, Priya, Shin, Jongmoon, Jaim, H. M. Iftekhar, Zhang, Xiaohang, Jeong, Se-Young, Usanmaz, Demet, Curtarolo, Stefano, Fornari, Marco, Buongiorno Nardelli, Marco, Take

Journal:

Chemistry of Materials

Year:

2017

Language:

english

File:

PDF, 861 KB

english, 2017

86

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

Plata, Jose J., Nath, Pinku, Usanmaz, Demet, Carrete, Jesús, Toher, Cormac, de Jong, Maarten, Asta, Mark, Fornari, Marco, Nardelli, Marco Buongiorno, Curtarolo, Stefano

Journal:

npj Computational Materials

Year:

2017

Language:

english

File:

PDF, 1.15 MB

english, 2017

87

Spinodal superlattices of topological insulators

Usanmaz, Demet, Nath, Pinku, Toher, Cormac, Plata, Jose Javier, Friedrich, Rico, Fornari, Marco, Buongiorno Nardelli, Marco, Curtarolo, Stefano

Journal:

Chemistry of Materials

Year:

2018

Language:

english

File:

PDF, 3.69 MB

english, 2018

88

First principles study of the optical emission of cadmium yellow: Role of cadmium vacancies

Giacopetti, Laura, Nevin, Austin, Comelli, Daniela, Valentini, Gianluca, Nardelli, Marco Buongiorno, Satta, Alessandra

Journal:

Year:

2018

Language:

english

File:

PDF, 2.53 MB

english, 2018

89

The 2018 Materials by Design Roadmap

Alberi, Kirstin, Buongiorno Nardelli, Marco, Zakutayev, Andriy, Mitas, Lubos, Curtarolo, Stefano, Jain, Anubhav, Fornari, Marco, Marzari, Nicola, Takeuchi, Ichiro, Green, Martin L, Kanatzidis, Mercour

Journal:

Journal of Physics D Applied Physics

Year:

2018

Language:

english

File:

PDF, 11.22 MB

english, 2018

90

Controlling Topological States in Topological/Normal Insulator Heterostructures

Costa, Marcio, Costa, Antônio T., Freitas, Walter A., Schmidt, Tome M., Buongiorno Nardelli, Marco, Fazzio, Adalberto

Journal:

Year:

2018

Language:

english

File:

PDF, 5.52 MB

english, 2018

91

Coordination corrected ab initio formation enthalpies

Friedrich, Rico, Usanmaz, Demet, Oses, Corey, Supka, Andrew, Fornari, Marco, Buongiorno Nardelli, Marco, Toher, Cormac, Curtarolo, Stefano

Journal:

npj Computational Materials

Year:

2019

Language:

english

File:

PDF, 2.35 MB

english, 2019

92

Challenges for Sustained Observing and Forecasting Systems in the Mediterranean Sea

Tintoré, Joaquín, Pinardi, Nadia, Álvarez-Fanjul, Enrique, Aguiar, Eva, Álvarez-Berastegui, Diego, Bajo, Marco, Balbin, Rosa, Bozzano, Roberto, Nardelli, Bruno Buongiorno, Cardin, Vanessa, Casas, Benj

Journal:

Frontiers in Marine Science

Year:

2019

File:

PDF, 7.10 MB

2019

93

Mechanical Properties of Chemically Modified Clay

Gusmão, Marta S. S., Gopal, Priya, Siloi, Ilaria, Curtarolo, Stefano, Fornari, Marco, Nardelli, Marco Buongiorno

Journal:

Scientific Reports

Year:

2019

Language:

english

File:

PDF, 1.24 MB

english, 2019

94

Thermoelectric Properties of Minerals with the Mawsonite Structure

Siloi, Ilaria, Gopal, Priya, Curtarolo, Stefano, Buongiorno Nardelli, Marco, Vaqueiro, Paz, Fornari, Marco

Journal:

ACS Applied Energy Materials

Year:

2019

Language:

english

File:

PDF, 7.45 MB

english, 2019

95

Towards Realistic Amorphous Topological Insulators

Costa, Marcio, Schleder, Gabriel Ravanhani, Buongiorno Nardelli, Marco, Lewenkopf, Caio, Fazzio, Adalberto

Journal:

Year:

2019

Language:

english

File:

PDF, 3.15 MB

english, 2019

96

Ultrathin SnTe films as a route towards all-in-one spintronics devices

SÅawiÅska, Jagoda, Cerasoli, Frank T, Gopal, Priya, Costa, Marcio, Curtarolo, Stefano, Buongiorno Nardelli, Marco

Journal:

Year:

2020

File:

PDF, 3.07 MB

2020

97

Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe

Wang, Haihang, Gopal, Priya, Picozzi, Silvia, Curtarolo, Stefano, Buongiorno Nardelli, Marco, SÅawiÅska, Jagoda

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 1.61 MB

2020

98

Vibrational spectral fingerprinting for chemical recognition of biominerals

Calzolari, Arrigo, Pavan, Barbara, Curtarolo, Stefano, Buongiorno Nardelli, Marco, Fornari, Marco

Journal:

Year:

2020

Language:

english

File:

PDF, 2.59 MB

english, 2020

99

-graphene magnetic tunnel junctions

Heath, Jonathan J., Costa, Marcio, Buongiorno-Nardelli, Marco, Kuroda, Marcelo A.

Journal:

Physical Review B

Year:

2020

File:

PDF, 1.64 MB

2020

100

Networks of materials: Construction and structural analysis

Veremyev, Alexander, Liyanage, Laalitha, Fornari, Marco, Boginski, Vladimir, Curtarolo, Stefano, Butenko, Sergiy, Buongiorno Nardelli, Marco

Journal:

Year:

2020

File:

PDF, 3.81 MB

2020