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1

First-principles codes for computational crystallography in the Quantum-ESPRESSO package

Scandolo, Sandro, Giannozzi, Paolo, Cavazzoni, Carlo, de Gironcoli, Stefano, Pasquarello, Alfredo, Baroni, Stefano

Journal:

Zeitschrift für Kristallographie

Year:

2005

Language:

english

File:

PDF, 239 KB

english, 2005

2

Nonparabolicity and a sum rule associated with bound-to-bound and bound-to-continuum intersubband transitions in quantum wells

Sirtori, Carlo, Capasso, Federico, Faist, Jérôme, Scandolo, Sandro

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 954 KB

english, 1994

3

The Centers of Plantes: In laboratories and computers, shocked and squeezed matter turns metallic, coughs up diamonds and reveals Earth's white-hot center

Sandro Scandolo and Raymond Jeanloz

Journal:

American Scientist

Year:

2003

Language:

english

File:

PDF, 3.43 MB

english, 2003

4

Growing materials science in Africa – the case of the African School for Electronic Structure Methods and Applications (ASESMA)

Amolo, George, Chetty, Nithaya, Hassanali, Ali, Joubert, Daniel, Martin, Richard, Scandolo, Sandro

Journal:

Year:

2018

Language:

english

File:

PDF, 1.28 MB

english, 2018

5

Machine learning provides realistic model of complex phase transition

Scandolo, Sandro

Journal:

Proceedings of the National Academy of Sciences

Year:

2019

File:

PDF, 639 KB

2019

6

at High Pressures and Temperatures

Cogollo-Olivo, Beatriz H., Biswas, Sananda, Scandolo, Sandro, Montoya, Javier A.

Journal:

Physical Review Letters

Year:

2020

File:

PDF, 1.15 MB

2020

7

An Effective Pseudopotential for Modeling Gold Surface Slabs for Ab Initio Simulations

Roger Rousseau, Riccardo Mazzarello, Sandro Scandolo

Journal:

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

8

Dimerization of CO2 at High Pressure and Temperature

Francesco Tassone, Guido L. Chiarotti, Roger Rousseau, Sandro Scandolo, Erio Tosatti

Journal:

Year:

2005

Language:

english

File:

PDF, 103 KB

english, 2005

9

Organic molecular crystals in electric fields

Jaroslav Tóbik, Andrea Dal Corso, Sandro Scandolo, Erio Tosatti

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 363 KB

english, 2004

10

Orientational Ordering ofortho–paraMixtures of Crystals of Homonuclear Diatomic Molecules: Theoretical Evidence for Reentrance

Balázs Hetényi, Sandro Scandolo, Erio Tosatti

Journal:

Journal of Low Temperature Physics

Year:

2005

Language:

english

File:

PDF, 244 KB

english, 2005

11

Computational materials science meets geophysics: dislocations and slip planes of MgO

Caetano R. Miranda, Sandro Scandolo

Journal:

Computer Physics Communications

Year:

2005

Language:

english

File:

PDF, 94 KB

english, 2005

12

Amorphous silica-like carbon dioxide

Santoro, Mario, Gorelli, Federico A., Bini, Roberto, Ruocco, Giancarlo, Scandolo, Sandro, Crichton, Wilson A.

Journal:

Year:

2006

Language:

english

File:

PDF, 433 KB

english, 2006

13

Material progress in Africa

Chetty, Nithaya, Martin, Richard M., Scandolo, Sandro

Journal:

Year:

2010

Language:

english

File:

PDF, 393 KB

english, 2010

14

Carbon Phase Diagram from Ab Initio Molecular Dynamics

Wang, Xiaofei, Scandolo, Sandro, Car, Roberto

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 266 KB

english, 2005

15

Defects in ion-implanted hcp-titanium: A first-principles study of electronic structures

Abdulrafiu T. Raji, Riccardo Mazzarello, Sandro Scandolo, Schadrack Nsengiyumva, Margit Härting, David T. Britton

Journal:

Solid State Communications

Year:

2011

Language:

english

File:

PDF, 833 KB

english, 2011

16

Ab initio theory of planetary materials

Oganov, Artem R., Price, G. David, Scandolo, Sandro

Journal:

Zeitschrift für Kristallographie

Year:

2005

Language:

english

File:

PDF, 691 KB

english, 2005

17

Pressure-Induced Structural Changes in Liquid SiO_{2} from Ab Initio Simulations

Trave, Andrea, Tangney, Paul, Scandolo, Sandro, Pasquarello, Alfredo, Car, Roberto

Journal:

Physical Review Letters

Year:

2002

Language:

english

File:

PDF, 113 KB

english, 2002

18

Ab initio parameterization of an all-atom polarizable and dissociable force field for water

Pinilla, Carlos, Irani, Amir H., Seriani, Nicola, Scandolo, Sandro

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.59 MB

english, 2012

19

A computational study of elastic properties of disordered systems with voids

Caetano R. Miranda, Konstantin V. Tretiakov, Sandro Scandolo

Journal:

Journal of Non-Crystalline Solids

Year:

2006

Language:

english

File:

PDF, 124 KB

english, 2006

20

Metallic charge density waves and surface Mott insulators for adlayer structures on semiconductors: extended Hubbard modeling

Giuseppe Santoro, Sandro Sorella, Federico Becca, Sandro Scandolo, Erio Tossatti

Journal:

Surface Science

Year:

1998

Language:

english

File:

PDF, 211 KB

english, 1998

21

Surface charge density waves and the Mott insulators for 3×3 adlayers on (1 1 1) semiconductor surfaces

Giuseppe Santoro, Sandro Scandolo, Erio Tosatti

Journal:

Computational Materials Science

Year:

2001

Language:

english

File:

PDF, 250 KB

english, 2001

22

Mixtures of planetary ices at extreme conditions

Lee, Mal-Soon, Scandolo, Sandro

Journal:

Nature Communications

Year:

2011

Language:

english

File:

PDF, 305 KB

english, 2011

23

High-pressure vibrational properties of polyethylene

Fontana, Luca, Santoro, Mario, Bini, Roberto, Vinh, Diep Q., Scandolo, Sandro

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.17 MB

english, 2010

24

OsN[sub 2]: Crystal structure and electronic properties

Montoya, Javier A., Hernandez, Alexander D., Sanloup, ChrysteÌle, Gregoryanz, Eugene, Scandolo, Sandro

Journal:

Applied Physics Letters

Year:

2007

Language:

english

File:

PDF, 641 KB

english, 2007

25

Mechanical strength and coordination defects in compressed silica glass: Molecular dynamics simulations

Liang, Yunfeng, Miranda, Caetano R., Scandolo, Sandro

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 382 KB

english, 2007

26

Ab initio pseudopotential study of vacancies and self-interstitials in hcp titanium

Tunde Raji, Abdulrafiu, Scandolo, Sandro, Mazzarello, Riccardo, Nsengiyumva, Schadrack, Härting, Margit, Thomas Britton, David

Journal:

Philosophical Magazine

Year:

2009

Language:

english

File:

PDF, 688 KB

english, 2009

27

and

Young, Andrea F., Sanloup, Chrystele, Gregoryanz, Eugene, Scandolo, Sandro, Hemley, Russell J., Mao, Ho-kwang

Journal:

Physical Review Letters

Year:

2006

Language:

english

File:

PDF, 415 KB

english, 2006

28

Thermal conductivity of crystalline quartz from classical simulations

Yoon, Young-Gui, Car, Roberto, Srolovitz, David J., Scandolo, Sandro

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 48 KB

english, 2004

29

Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field

Liang, Yunfeng, Miranda, Caetano R., Scandolo, Sandro

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 322 KB

english, 2006

30

Structure and Dynamics of Low-Density and High-Density Liquid Water at High Pressure

Fanetti, Samuele, Lapini, Andrea, Pagliai, Marco, Citroni, Margherita, Di Donato, Mariangela, Scandolo, Sandro, Righini, Roberto, Bini, Roberto

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 1.41 MB

english, 2014

31

A Molecular Dynamics Study of the Role of Adatoms in SAMs of Methylthiolate on Au(111): A New Force Field Parameterized from Ab Initio Calculations

Longo, Gabriel S., Bhattacharya, Somesh Kr., Scandolo, Sandro

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 3.55 MB

english, 2012

32

CCl4 dissociation on the ice Ih surface: an excess electron mediated process

Bhattacharya, Somesh Kr., Finn, James M., Diep, Vinh P., Baletto, Francesca, Scandolo, Sandro

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.05 MB

english, 2010

33

Excess electrons in ice: a density functional theory study

Bhattacharya, Somesh Kr., Inam, Fakharul, Scandolo, Sandro

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.44 MB

english, 2014

34

Connecting the Water Phase Diagram to the Metastable Domain: High-Pressure Studies in the Supercooled Regime

Fanetti, Samuele, Pagliai, Marco, Citroni, Margherita, Lapini, Andrea, Scandolo, Sandro, Righini, Roberto, Bini, Roberto

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 832 KB

english, 2014

35

Decomposition and Polymerization of Solid Carbon Monoxide under Pressure

Bernard, Stéphane, Chiarotti, Guido, Scandolo, Sandro, Tosatti, Erio

Journal:

Physical Review Letters

Year:

1998

Language:

english

File:

PDF, 197 KB

english, 1998

36

Surface Trapped Excess Electrons on Ice

Baletto, Francesca, Cavazzoni, Carlo, Scandolo, Sandro

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 651 KB

english, 2005

37

Gypsum under pressure: A first-principles study

Giacomazzi, Luigi, Scandolo, Sandro

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 372 KB

english, 2010

38

Dipole-Quadrupole Interactions and the Nature of Phase III of Compressed Hydrogen

Kohanoff, Jorge, Scandolo, Sandro, de Gironcoli, Stefano, Tosatti, Erio

Journal:

Physical Review Letters

Year:

1999

Language:

english

File:

PDF, 65 KB

english, 1999

39

at High Pressure

Hetényi, Balázs, Scandolo, Sandro, Tosatti, Erio

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 89 KB

english, 2005

40

Thermal conductivity of solid argon at high pressure and high temperature: A molecular dynamics study

Tretiakov, Konstantin V., Scandolo, Sandro

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 341 KB

english, 2004

41

Tuning Oxygen Packing in Silica by Nonhydrostatic Pressure

Liang, Yunfeng, Miranda, Caetano R., Scandolo, Sandro

Journal:

Physical Review Letters

Year:

2007

Language:

english

File:

PDF, 679 KB

english, 2007

42

Thermal conductivity of solid argon from molecular dynamics simulations

Tretiakov, Konstantin V., Scandolo, Sandro

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 305 KB

english, 2004

43

Charge-density waves and surface Mott insulators for adlayer structures on semiconductors: Extended Hubbard modeling

Santoro, Giuseppe, Scandolo, Sandro, Tosatti, Erio

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 251 KB

english, 1999

44

an insulating hard solid

Young, Andrea F., Montoya, Javier A., Sanloup, Chrystele, Lazzeri, Michele, Gregoryanz, Eugene, Scandolo, Sandro

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 300 KB

english, 2006

45

Intrinsic defects and krypton impurity atoms in hcp titanium: A first-principles study

Raji, Abdulrafiu T., Mazzarello, Riccardo, Scandolo, Sandro, Nsengiyumva, Schadrack, Härting, Margit, Britton, David. T.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 809 KB

english, 2011

46

Interband near-infrared second-harmonic generation with very large ∥χ(2)(2ω)∥ in AlSb/GaSb-InAsSb/AlSb asymmetric quantum wells

Scandolo, Sandro, Baldereschi, Alfonso, Capasso, Federico

Journal:

Applied Physics Letters

Year:

1993

Language:

english

File:

PDF, 579 KB

english, 1993

47

Solid Molecular Hydrogen: The Broken Symmetry Phase

Kohanoff, Jorge, Scandolo, Sandro, Chiarotti, Guido L., Tosatti, Erio

Journal:

Physical Review Letters

Year:

1997

Language:

english

File:

PDF, 209 KB

english, 1997

48

Thermodynamic stability of layered structures in compressed

Lee, Mal-Soon, Montoya, Javier A., Scandolo, Sandro

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 229 KB

english, 2009

49

Mixed Threefold and Fourfold Carbon Coordination in Compressed

Montoya, Javier A., Rousseau, Roger, Santoro, Mario, Gorelli, Federico, Scandolo, Sandro

Journal:

Physical Review Letters

Year:

2008

Language:

english

File:

PDF, 1.39 MB

english, 2008

50

: Theoretical prediction of superconductivity mediated by N-N covalent bonds

Hernández, Alexander D., Montoya, Javier A., Profeta, Gianni, Scandolo, Sandro

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 385 KB

english, 2008

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