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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

Phonons and related crystal properties from density-functional perturbation theory

Baroni, Stefano, de Gironcoli, Stefano, Dal Corso, Andrea, Giannozzi, Paolo

Journal:

Review of Modern Physics

Year:

2001

Language:

english

File:

PDF, 1.03 MB

english, 2001

3

Reproducibility in density functional theory calculations of solids

Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., D

Journal:

Year:

2016

Language:

english

File:

PDF, 1.15 MB

english, 2016

4

Q uantum ESPRESSO toward the exascale

Giannozzi, Paolo, Baseggio, Oscar, BonfÃ , Pietro, Brunato, Davide, Car, Roberto, Carnimeo, Ivan, Cavazzoni, Carlo, de Gironcoli, Stefano, Delugas, Pietro, Ferrari Ruffino, Fabrizio, Ferretti, Andrea,

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 1.61 MB

2020

5

First-principles study of the thermal expansion of Be(101¯0)

Lazzeri, Michele, de Gironcoli, Stefano

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 188 KB

english, 2002

6

Phonons in Si-Ge systems: An ab initio interatomic-force-constant approach

de Gironcoli, Stefano

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 834 KB

english, 1992

7

method

Cococcioni, Matteo, de Gironcoli, Stefano

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 651 KB

english, 2005

8

High-pressure thermal expansion, bulk modulus, and phonon structure of diamond

Xie, Jianjun, Chen, S. P., Tse, J. S., Gironcoli, Stefano de, Baroni, Stefano

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 124 KB

english, 1999

9

Lattice dynamics of metals from density-functional perturbation theory

de Gironcoli, Stefano

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 210 KB

english, 1995

10

Engineering the Reactivity of Metal Catalysts: A Model Study of Methane Dehydrogenation on Rh(111)

Kokalj, Anton, Bonini, Nicola, Sbraccia, Carlo, de Gironcoli, Stefano, Baroni, Stefano

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 120 KB

english, 2004

11

Anomalous thermodynamic properties in ferropericlase throughout its spin crossover

Wu, Z., Justo, J. F., da Silva, C. R. S., de Gironcoli, S., Wentzcovitch, R. M.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 508 KB

english, 2009

12

Interface mode in Si/Ge superlattices: Theory and experiments

de Gironcoli, S., Molinari, E., Schorer, R., Abstreiter, G.

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 212 KB

english, 1993

13

In-plane Raman scattering of (001)-Si/Ge superlattices: Theory and experiment

Schorer, R., Abstreiter, G., de Gironcoli, S., Molinari, E., Kibbel, H., Presting, H.

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 579 KB

english, 1994

14

Ab initio calculation of phonon dispersions in II-VI semiconductors

Dal Corso, Andrea, Baroni, Stefano, Resta, Raffaele, de Gironcoli, Stefano

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 219 KB

english, 1993

15

Methane Dehydrogenation on Rh@Cu(111): A First-Principles Study of a Model Catalyst

Kokalj, Anton, Bonini, Nicola, de Gironcoli, Stefano, Sbraccia, Carlo, Fratesi, Guido, Baroni, Stefano

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 653 KB

english, 2006

16

Analysis of methane-to-methanol conversion on clean and defective Rh surfaces

Fratesi, Guido, de Gironcoli, Stefano

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 153 KB

english, 2006

17

Phonons in nonlocal van der Waals density functional theory

Sabatini, Riccardo, Küçükbenli, Emine, Pham, Cong Huy, de Gironcoli, Stefano

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 283 KB

english, 2016

18

Photoactivated processes in optical fibers: generation and conversion mechanisms of twofold coordinated Si and Ge atoms

Giacomazzi, Luigi, Martin-Samos, L, Boukenter, A, Ouerdane, Y, Girard, S, Alessi, A, Gironcoli, S de, Richard, N

Journal:

Year:

2017

Language:

english

File:

PDF, 1.47 MB

english, 2017

19

Templated Growth of Metal–Organic Coordination Chains at Surfaces

Thomas Classen, Guido Fratesi, Giovanni Costantini, Stefano Fabris, Frank Louis Stadler, Cheolkyu Kim, Stefano de Gironcoli, Stefano Baroni, Klaus Kern

Journal:

Angewandte Chemie

Year:

2005

Language:

english

File:

PDF, 232 KB

english, 2005

20

Templated Growth of Metal–Organic Coordination Chains at Surfaces

Thomas Classen, Guido Fratesi, Giovanni Costantini, Stefano Fabris, Frank Louis Stadler, Cheolkyu Kim, Stefano de Gironcoli, Stefano Baroni, Klaus Kern

Journal:

Angewandte Chemie International Edition

Year:

2005

Language:

english

File:

PDF, 231 KB

english, 2005

21

High-precision calculation of Hartree-Fock energy of crystals

M. J. Gillan, D. Alfè, S. de Gironcoli, F. R. Manby

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 114 KB

english, 2008

22

Optical phonon probes of the lateral scale of interface roughness: A theoretical investigation

S. de Gironcoli, E. Molinari

Journal:

Solid-State Electronics

Year:

1994

Language:

english

File:

PDF, 354 KB

english, 1994

23

Vibrational properties of Si/Ge superlattices: Theory and in-plane Raman scattering experiments

R. Schorer, G. Abstreiter, S. de Gironcoli, E. Molinari, H. Kibbel, E. Kasper

Journal:

Solid-State Electronics

Year:

1994

Language:

english

File:

PDF, 349 KB

english, 1994

24

Vibrational properties of isolated AlAs monolayers embedded in GaAs: a theoretical study of the effects of disorder

Elisa Molinari, Stefano Baroni, Paolo Giannozzi, Stefano de Gironcoli

Journal:

Applied Surface Science

Year:

1992

Language:

english

File:

PDF, 280 KB

english, 1992

25

Order–disorder phase boundary between ice VII and VIII obtained by first principles

Koichiro Umemoto, Renata M. Wentzcovitch, Stefano de Gironcoli, Stefano Baroni

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 763 KB

english, 2010

26

SixC1−xO2 alloys: A possible route to stabilize carbon-based silica-like solids?

Assa Aravindh, Artoto Arkundato, Sonali Barman, Stefano Baroni, B.L. Bhargava, K.R.S. Chandrakumar, Wei Chen, Roby Cherian, Andrea Dal Corso, Soumendu Datta, Stefano de Gironcoli, Suman S. Dhayal, Alo

Journal:

Solid State Communications

Year:

2007

Language:

english

File:

PDF, 461 KB

english, 2007

27

Adsorption of ethylene on stepped Ag(n 1 0) surfaces

Anton Kokalj, Andrea Dal Corso, Stefano de Gironcoli, Stefano Baroni

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 426 KB

english, 2004

28

On-surface and subsurface adsorption of oxygen on stepped Ag(2 1 0) and Ag(4 1 0) surfaces

A. Kokalj, N. Bonini, A. Dal Corso, S. de Gironcoli, S. Baroni

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 382 KB

english, 2004

29

On-surface and sub-surface oxygen adsorption on Ag(2 1 0): Vibrational properties

Nicola Bonini, Andrea Dal Corso, Anton Kokalj, Stefano de Gironcoli, Stefano Baroni

Journal:

Surface Science

Year:

2005

Language:

english

File:

PDF, 448 KB

english, 2005

30

Structure and dynamics of the missing-row reconstruction on O/Cu(0 0 1) and O/Ag(0 0 1)

N. Bonini, A. Kokalj, A. Dal Corso, S. de Gironcoli, S. Baroni

Journal:

Surface Science

Year:

2006

Language:

english

File:

PDF, 472 KB

english, 2006

31

Co-adsorption of ethylene and oxygen on the Ag(0 0 1) surface

Anton Kokalj, Andrea Dal Corso, Stefano de Gironcoli, Stefano Baroni

Journal:

Surface Science

Year:

2003

Language:

english

File:

PDF, 296 KB

english, 2003

32

Efficacy of desmopressin as surgical prophylaxis in patients with acquired von Willebrand disease undergoing thyroid surgery

M. FRANCHINI, M. DE GIRONCOLI, G. LIPPI, F. MANZATO, P. BRAZZAROLA, D. BOTTURA, G. APRILI, G. GANDINI

Journal:

Year:

2002

Language:

english

File:

PDF, 39 KB

english, 2002

33

Preoperative autologous blood donation by elderly patients undergoing orthopaedic surgery

G. Gandini, M. Franchini, M. De Gironcoli, A. Giuffrida, D. Bertuzzo, L. Zanolla, I. Ferro, D. Regis, G. Aprili

Journal:

Year:

2001

Language:

english

File:

PDF, 245 KB

english, 2001

34

Preoperative autologous blood donation by 1073 elderly patients undergoing elective surgery: a safe and effective practice

Giorgio Gandini, Massimo Franchini, Daniela Bertuzzo, Daniela Olzer, Isabella Crocco, Marzia De Gironcoli, Giuseppe Aprili

Journal:

Transfusion (Wiley)

Year:

1999

Language:

english

File:

PDF, 419 KB

english, 1999

35

Detection of an early HIV-1 infection by HIV RNA testing in an Italian blood donor during the preseroconversion window period

Giuseppe Aprili, Giorgio Gandini, Pierluigi Piccoli, Fausto Bressan, Marzia De Gironcoli, Romualdo Mazzi, Saverio G. Parisi, Gianluca Gessoni, Giorgio Marchiori, Massimo Franchini

Journal:

Transfusion (Wiley)

Year:

2003

Language:

english

File:

PDF, 63 KB

english, 2003

36

Differential response of human basophil activation markers: a multi-parameter flow cytometry approach

Salvatore Chirumbolo, Antonio Vella, Riccardo Ortolani, Marzia De Gironcoli, Pietro Solero, Giuseppe Tridente, Paolo Bellavite

Journal:

Clinical and Molecular Allergy

Year:

2008

Language:

english

File:

PDF, 1.97 MB

english, 2008

37

Pressure induced high spin to low spin transition in magnesiowüstite

Taku Tsuchiya, Renata M. Wentzcovitch, Cesar R. S. da Silva, Stefano de Gironcoli, Jun Tsuchiya

Journal:

physica status solidi (b)

Year:

2006

Language:

english

File:

PDF, 340 KB

english, 2006

38

On the morphological and dynamic autonomy of the upper renal calyx

F. de Gironcoli

Journal:

International Urology and Nephrology

Year:

1969

Language:

english

File:

PDF, 2.35 MB

english, 1969

39

Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu

Shobhana Narasimhan, Stefano De Gironcoli

Journal:

Bulletin of Materials Science

Year:

2003

Language:

english

File:

PDF, 71 KB

english, 2003

40

Appendicitis, weibliche Genitalorgane, Gravidität

F. de Gironcoli

Journal:

Langenbeck's Archives of Surgery

Year:

1922

Language:

german

File:

PDF, 721 KB

german, 1922

41

Membrane fatty acids and erythrocyte Li-Na countertransport in nephrotic syndrome and their relationship

Roberto Corrocher, Oliviero Olivieri, Carmelo Loschiavo, Patrizia Guarini, Antonella Bassi, Marzia de Gironcoli, Anna Gandini, Domenico Girelli, Silvana Ferrari

Journal:

International Journal of Clinical & Laboratory Research

Year:

1989

Language:

english

File:

PDF, 482 KB

english, 1989

42

Identification of novel polymorphisms in the humanTNFR1gene: distribution in acute leukemia patients and healthy individuals

F. Bazzoni, L. Gatto, L. Lenzi, F. Vinante, G. Pizzolo, E. Zanolin, M. De Gironcoli

Journal:

Year:

2000

Language:

english

File:

PDF, 186 KB

english, 2000

43

Ab initio phonon calculations in solids

P. Pavone, R. Bauer, K. Karch, O. Schütt, S. Vent, W. Windl, D. Strauch, S. Baroni, S. de Gironcoli

Journal:

Physica B: Condensed Matter

Year:

1996

Language:

english

File:

PDF, 177 KB

english, 1996

44

Tyr2105Cys mutation in exon 22 of FVIII gene is a risk factor for the development of inhibitors in patients with mild/moderate haemophilia A

M. FRANCHINI, D. GIRELLI, O. OLIVIERI, G. CASTAMAN, G. LIPPI, G. POLI, G. L. SALVAGNO, G. TAGARIELLO, A. GIUFFRIDA, M. DE GIRONCOLI, M. MORFINI, E. BERNTORP, G. GANDINI

Journal:

Year:

2006

Language:

english

File:

PDF, 51 KB

english, 2006

45

Treatment for patients with type 3 von Willebrand disease and alloantibodies: a case report

M. FRANCHINI, G. GANDINI, A. GIUFFRIDA, M. DE GIRONCOLI, A. B. FEDERICI

Journal:

Year:

2008

Language:

english

File:

PDF, 52 KB

english, 2008

46

Preoperative autologous blood donation in primary total knee arthroplasty: a single-centre experience on 214 consecutive patients

M. Franchini, D. Regis, G. Gandini, F. Corallo, M. de Gironcoli, G. Aprili

Journal:

Year:

2006

Language:

english

File:

PDF, 81 KB

english, 2006

47

Recombinant human erythropoietin facilitates autologous blood collections in children undergoing corrective spinal surgery

Massimo Franchini, Giorgio Gandini, Dario Regis, Marzia De Gironcoli, Maurizio Cantini, Giuseppe Aprili

Journal:

Transfusion (Wiley)

Year:

2004

Language:

english

File:

PDF, 76 KB

english, 2004

48

The above letter was sent to Franchini et al.: Dr Franchini and colleagues offered the following reply

Massimo Franchini, Giorgio Gandini, Dario Regis, Marzia De Gironcoli, Maurizio Cantini, Giuseppe Aprili

Journal:

Transfusion (Wiley)

Year:

2005

Language:

english

File:

PDF, 88 KB

english, 2005

49

Transmission of an anti-RhD alloantibody from donor to recipient after ABO-incompatible BMT

Franchini, M, de Gironcoli, M, Gandini, G, Vassanelli, A, Rocca, P, Benedetti, F, Aprili, G

Journal:

Bone Marrow Transplantation

Year:

1998

Language:

english

File:

PDF, 29 KB

english, 1998

50

Detection of an anti-RhD antibody 2 years after sensitization in a patient who had undergone an allogeneic BMT

Gandini, G, Franchini, M, de Gironcoli, M, Vassanelli, A, Benedetti, F, Turrini, A, Benini, F, Aprili, G

Journal:

Bone Marrow Transplantation

Year:

2000

Language:

english

File:

PDF, 35 KB

english, 2000

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