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1

Advanced capabilities for materials modelling with Quantum ESPRESSO

Andreussi, Oliviero, Brumme, Thomas, Bunau, Oana, Buongiorno Nardelli, Marco, Calandra, Matteo, Car, Roberto, Cavazzoni, Carlo, Ceresoli, Davide, Cococcioni, Matteo, Colonna, Nicola, Carnimeo, Ivan, D

Journal:

Journal of Physics Condensed Matter

Year:

2017

Language:

english

File:

PDF, 2.03 MB

english, 2017

2

Electron-phonon interactions in bilayer graphene

Borysenko, K. M., Mullen, J. T., Li, X., Semenov, Y. G., Zavada, J. M., Nardelli, M. Buongiorno, Kim, K. W.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 2.25 MB

english, 2011

3

Ordering of a prototypical conjugated molecular system during monolayer growth on the (1×2)-Au(110) surface

Nardelli, M. Buongiorno, Cvetko, D., De Renzi, V., Floreano, L., Gotter, R., Morgante, A., Peloi, M., Tommasini, F., Danieli, R., Rossini, S., Taliani, C., Zamboni, R.

Journal:

Physical Review B

Year:

1996

Language:

english

File:

PDF, 233 KB

english, 1996

4

The high-throughput highway to computational materials design

Curtarolo, Stefano, Hart, Gus L. W., Nardelli, Marco Buongiorno, Mingo, Natalio, Sanvito, Stefano, Levy, Ohad

Journal:

Nature Materials

Year:

2013

Language:

english

File:

PDF, 1.57 MB

english, 2013

5

Computation “is” Physics!: Computational Physics: Nicholas J. Giordano and Hisao Nakanishi

Nardelli, Marco Buongiorno

Journal:

The Physcis Teacher

Year:

2006

Language:

english

File:

PDF, 277 KB

english, 2006

6

FORMATION AND PROPERTIES OF ASTROPHYSICAL CARBONACEOUS DUST. I. AB-INITIO CALCULATIONS OF THE CONFIGURATION AND BINDING ENERGIES OF SMALL CARBON CLUSTERS

Mauney, Christopher, Buongiorno Nardelli, Marco, Lazzati, Davide

Journal:

The Astrophysical Journal

Year:

2015

Language:

english

File:

PDF, 1.97 MB

english, 2015

7

A re-analysis of Black Sea surface temperature

Bruno Buongiorno Nardelli, Simone Colella, Rosalia Santoleri, Maurizio Guarracino, Anton Kholod

Journal:

Journal of Marine Systems

Year:

2010

Language:

english

File:

PDF, 4.52 MB

english, 2010

8

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

Stefano Curtarolo, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kesong Yang, Richard H. Taylor, Lance J. Nelson, Gus L.W. Hart, Stefano Sanvito, Marco Buongiorno-Nardelli, Natalio Mingo, Ohad Levy

Journal:

Computational Materials Science

Year:

2012

Language:

english

File:

PDF, 2.81 MB

english, 2012

9

High and Ultra-High resolution processing of satellite Sea Surface Temperature data over Southern European Seas in the framework of MyOcean project

B. Buongiorno Nardelli, C. Tronconi, A. Pisano, R. Santoleri

Journal:

Remote Sensing of Environment

Year:

2013

Language:

english

File:

PDF, 4.93 MB

english, 2013

10

First-principles analysis of electron-phonon interactions in graphene

Borysenko, K. M., Mullen, J. T., Barry, E. A., Paul, S., Semenov, Y. G., Zavada, J. M., Nardelli, M. Buongiorno, Kim, K. W.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 233 KB

english, 2010

11

Ultimate strength of carbon nanotubes: A theoretical study

Zhao, Qingzhong, Nardelli, Marco Buongiorno, Bernholc, J.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 199 KB

english, 2002

12

First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene

Kong, B. D., Paul, S., Nardelli, M. Buongiorno, Kim, K. W.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 327 KB

english, 2009

13

First principles study of the permeability of graphene to hydrogen atoms

Miao, Meng, Nardelli, Marco Buongiorno, Wang, Qi, Liu, Yingchun

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.99 MB

english, 2013

14

Effects of end group functionalization and level alignment on electron transport in molecular devices

Kim, Gunn, Wang, Shuchun, Lu, Wenchang, Buongiorno Nardelli, Marco, Bernholc, J.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 906 KB

english, 2008

15

Effective and accurate representation of extended Bloch states on finite Hilbert spaces

Agapito, Luis A., Ferretti, Andrea, Calzolari, Arrigo, Curtarolo, Stefano, Buongiorno Nardelli, Marco

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 1.03 MB

english, 2013

16

from first principles

Li, Xiaodong, Mullen, Jeffrey T., Jin, Zhenghe, Borysenko, Kostyantyn M., Buongiorno Nardelli, M., Kim, Ki Wook

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 2.06 MB

english, 2013

17

High-pressure low-symmetry phases of cesium halides

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

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 468 KB

english, 1995

18

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

Toher, Cormac, Plata, Jose J., Levy, Ohad, de Jong, Maarten, Asta, Mark, Nardelli, Marco Buongiorno, Curtarolo, Stefano

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 424 KB

english, 2014

19

The AFLOW standard for high-throughput materials science calculations

Calderon, Camilo E., Plata, Jose J., Toher, Cormac, Oses, Corey, Levy, Ohad, Fornari, Marco, Natan, Amir, Mehl, Michael J., Hart, Gus, Buongiorno Nardelli, Marco, Curtarolo, Stefano

Journal:

Computational Materials Science

Year:

2015

Language:

english

File:

PDF, 327 KB

english, 2015

20

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

Buongiorno Nardelli, Marco, Cerasoli, Frank T., Costa, Marcio, Curtarolo, Stefano, De Gennaro, Riccardo, Fornari, Marco, Liyanage, Laalitha, Supka, Andrew R., Wang, Haihang

Journal:

Computational Materials Science

Year:

2018

Language:

english

File:

PDF, 1.82 MB

english, 2018

21

Three-Dimensional Ageostrophic Motion and Water Mass Subduction in the Southern Ocean

Buongiorno Nardelli, B., Mulet, S., Iudicone, D.

Journal:

Journal of Geophysical Research Oceans

Year:

2018

Language:

english

File:

PDF, 3.78 MB

english, 2018

22

Giant spin Hall effect in two-dimensional monochalcogenides

Sławińska, Jagoda, Cerasoli, Frank T, Wang, Haihang, Postorino, Sara, Supka, Andrew, Curtarolo, Stefano, Fornari, Marco, Buongiorno Nardelli, Marco

Journal:

Year:

2019

File:

PDF, 1.56 MB

2019

23

Giant spin Hall effect in two-dimensional monochalcogenides

Sławińska, Jagoda, Cerasoli, Frank T, Wang, Haihang, Postorino, Sara, Supka, Andrew, Curtarolo, Stefano, Fornari, Marco, Buongiorno Nardelli, Marco

Journal:

Year:

2019

Language:

english

File:

PDF, 1.56 MB

english, 2019

24

High-Throughput Computational Search for Half-Metallic Oxides

Liyanage, Laalitha S. I., SÅawiÅska, Jagoda, Gopal, Priya, Curtarolo, Stefano, Fornari, Marco, Buongiorno Nardelli, Marco

Journal:

Year:

2020

File:

PDF, 1.02 MB

2020

25

Improving the Altimeter-Derived Surface Currents Using Sea Surface Temperature (SST) Data: A Sensitivity Study to SST Products

Ciani, Daniele, Rio, Marie-HÃ©lÃ¨ne, Nardelli, Bruno Buongiorno, Etienne, HÃ©lÃ¨ne, Santoleri, Rosalia

Journal:

Year:

2020

File:

PDF, 7.10 MB

2020

26

Quantum computation of silicon electronic band structure

Cerasoli, Frank, Sherbert, Kyle, SÅawiÅska, Jagoda, Buongiorno Nardelli, Marco

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 2.75 MB

2020

27

A Deep Learning Network to Retrieve Ocean Hydrographic Profiles from Combined Satellite and In Situ Measurements

Buongiorno Nardelli, Bruno

Journal:

Year:

2020

File:

PDF, 4.44 MB

2020

28

Topology of Networks in Generalized Musical Spaces

Buongiorno Nardelli, Marco

Journal:

Leonardo Music Journal

Year:

2020

File:

PDF, 2.01 MB

2020

29

Real-space multigrid methods for large-scale electronic structure problems

J. Bernholc, E. L. Briggs, D. J. Sullivan, C. J. Brabec, M. Buongiorno Nardelli, K. Rapcewicz, C. Roland, M. Wensell

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 314 KB

english, 1997

30

Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Nanotubes, and Quantum Transport

J. Bernholc, E.L. Briggs, C. Bungaro, M. Buongiorno Nardelli, J.-L. Fattebert, K. Rapcewicz, C. Roland, W.G. Schmidt, Q. Zhao

Journal:

physica status solidi (b)

Year:

2000

Language:

english

File:

PDF, 330 KB

english, 2000

31

ChemInform Abstract: Ab initio Simulations of Chemical Reactions in Nanostructured Carbon Materials

Erik E. Santiso, Liping Huang, Milen K. Kostov, Aaron M. George, Keith E. Gubbins, Marco Buongiorno Nardelli

Journal:

Year:

2011

File:

PDF, 18 KB

2011

32

A density-functional study of van der Waals forces: He interaction with a semiconductor surface

Marco Buongiorno Nardelli

Journal:

Solid State Communications

Year:

1996

Language:

english

File:

PDF, 424 KB

english, 1996

33

Hydrogen on semiconductor surfaces: Theory of the electronic structure

C.M. Bertoni, F. Finocchi, F. Bernardini, M.Buongiorno Nardelli

Journal:

Physica B: Condensed Matter

Year:

1991

Language:

english

File:

PDF, 480 KB

english, 1991

34

Adsorption and catalysis: The effect of confinement on chemical reactions

Erik E. Santiso, Aaron M. George, C. Heath Turner, Milen K. Kostov, Keith E. Gubbins, Marco Buongiorno-Nardelli, Małgorzata Sliwinska-Bartkowiak

Journal:

Applied Surface Science

Year:

2005

Language:

english

File:

PDF, 563 KB

english, 2005

35

Diurnal variations in AVHRR SST fields: A strategy for removing warm layer effects from daily images

Bruno Buongiorno Nardelli, Salvatore Marullo, Rosalia Santoleri

Journal:

Remote Sensing of Environment

Year:

2005

Language:

english

File:

PDF, 690 KB

english, 2005

36

Mechanical properties, defects and electronic behavior of carbon nanotubes

M Buongiorno Nardelli, J.-L Fattebert, D Orlikowski, C Roland, Q Zhao, J Bernholc

Journal:

Year:

2000

Language:

english

File:

PDF, 1.72 MB

english, 2000

37

Theoretical bounds for multiwalled carbon nanotube growth

M Buongiorno Nardelli, C Roland, J Bernholc

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 1.20 MB

english, 1998

38

Hydrogen adsorption on compound semiconductor surfaces

C.M. Bertoni, M Buongiorno Nardelli, E Molinari

Journal:

Year:

1990

Language:

english

File:

PDF, 284 KB

english, 1990

39

Crystalline oxides on semiconductors: a future for the nanotransistor

M. Buongiorno Nardelli, F. J. Walker, R. A. McKee

Journal:

physica status solidi (b)

Year:

2004

Language:

english

File:

PDF, 200 KB

english, 2004

40

Crystalline oxides on semiconductors: a future for the nanotransistor

M. Buongiorno Nardelli, F. J. Walker, R. A. McKee

Journal:

physica status solidi (b)

Year:

2004

File:

PDF, 191 KB

2004

41

Tuning the Schottky barrier height in metal–alkaline earth oxide interfaces

Matías Nuñez, M. Buongiorno Nardelli

Journal:

physica status solidi (b)

Year:

2006

Language:

english

File:

PDF, 143 KB

english, 2006

42

Multiplatform observation of the surface circulation in the Gulf of Naples (Southern Tyrrhenian Sea)

Marco Uttieri, Daniela Cianelli, Bruno Buongiorno Nardelli, Berardino Buonocore, Pierpaolo Falco, Simone Colella, Enrico Zambianchi

Journal:

Year:

2011

Language:

english

File:

PDF, 2.06 MB

english, 2011

43

Effect of Confinement on Chemical Reactions

Erik E. Santiso, Aaron M. George, Malgorzata Sliwinska-bartkowiak, Marco Buongiorno Nardelli, Keith E. Gubbins

Journal:

Year:

2005

Language:

english

File:

PDF, 531 KB

english, 2005

44

Isomerization kinetics of small hydrocarbons in confinement

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

Journal:

Year:

2008

Language:

english

File:

PDF, 546 KB

english, 2008

45

Confinement effects on chemical reactions—Toward an integrated rational catalyst design

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

Journal:

Applied Surface Science

Year:

2007

Language:

english

File:

PDF, 1.07 MB

english, 2007

46

Quantum conductance of In nanowires on Si(1 1 1) from first principles calculations

S. Wippermann, W.G. Schmidt, A. Calzolari, M. Buongiorno Nardelli, A.A. Stekolnikov, K. Seino, F. Bechstedt

Journal:

Surface Science

Year:

2007

Language:

english

File:

PDF, 260 KB

english, 2007

47

Autoradiographic Detection of Molecular Hybrids between rRNA and DNA in Tissue Sections

BUONGIORNO-NARDELLI, M., AMALDI, F.

Journal:

Year:

1970

File:

PDF, 686 KB

1970

48

Nuclear DNA Content Variability in Xenopus laevis: A Redundancy Regulation common to all Gene Families

AMALDI, F., LAVA-SANCHEZ, P. A., BUONGIORNO-NARDELLI, M.

Journal:

Year:

1973

File:

PDF, 344 KB

1973

49

A relationship between replicon size and supercoiled loop domains in the eukaryotic genome

Buongiorno-Nardelli, Mario, Micheli, Gioacchino, Carrĩ, Maria Teresa, Marilley, Monique

Journal:

Year:

1982

File:

PDF, 756 KB

1982

50

A search model for topological insulators with high-throughput robustness descriptors

Yang, Kesong, Setyawan, Wahyu, Wang, Shidong, Buongiorno Nardelli, Marco, Curtarolo, Stefano

Journal:

Nature Materials

Year:

2012

Language:

english

File:

PDF, 1.04 MB

english, 2012

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