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Items: 48

1.

v-P2O5 micro-clustering in P-doped silica studied by a first-principles Raman investigation.

Giacomazzi L, Martin-Samos L, Alessi A, Richard N, Boukenter A, Ouerdane Y, Girard S, Valant M, De Gironcoli S.

Sci Rep. 2019 May 9;9(1):7126. doi: 10.1038/s41598-019-42887-3.

2.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio RA, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko HY, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen HV, Otero-de-la-Roza A, Paulatto L, Poncé S, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S.

J Phys Condens Matter. 2017 Nov 22;29(46):465901. doi: 10.1088/1361-648X/aa8f79. Epub 2017 Oct 24.

3.

ζ-Glycine: insight into the mechanism of a polymorphic phase transition.

Bull CL, Flowitt-Hill G, de Gironcoli S, Küçükbenli E, Parsons S, Pham CH, Playford HY, Tucker MG.

IUCrJ. 2017 Sep 1;4(Pt 5):569-574. doi: 10.1107/S205225251701096X. eCollection 2017 Sep 1.

4.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio R, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko HY, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen HV, Otero-de-la-Roza A, Paulatto L, Poncé S, Giannozzi P, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S.

J Phys Condens Matter. 2017 Sep 27. doi: 10.1088/1361-648X/aa8f79. [Epub ahead of print]

PMID:
28952966
5.

Reproducibility in density functional theory calculations of solids.

Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.

Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.

PMID:
27013736
6.

Nature of the Volume Isotope Effect in Ice.

Umemoto K, Sugimura E, de Gironcoli S, Nakajima Y, Hirose K, Ohishi Y, Wentzcovitch RM.

Phys Rev Lett. 2015 Oct 23;115(17):173005. doi: 10.1103/PhysRevLett.115.173005. Epub 2015 Oct 22.

PMID:
26551113
7.

Substrate doping: A strategy for enhancing reactivity on gold nanocatalysts by tuning sp bands.

Mammen N, de Gironcoli S, Narasimhan S.

J Chem Phys. 2015 Oct 14;143(14):144307. doi: 10.1063/1.4932944.

PMID:
26472379
8.

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions.

Miceli G, de Gironcoli S, Pasquarello A.

J Chem Phys. 2015 Jan 21;142(3):034501. doi: 10.1063/1.4905333.

PMID:
25612714
9.

Ag-Cu catalysts for ethylene epoxidation: selectivity and activity descriptors.

Nguyen NL, de Gironcoli S, Piccinin S.

J Chem Phys. 2013 May 14;138(18):184707. doi: 10.1063/1.4803157.

PMID:
23676064
10.

Structural evolution of amino acid crystals under stress from a non-empirical density functional.

Sabatini R, Küçükbenli E, Kolb B, Thonhauser T, de Gironcoli S.

J Phys Condens Matter. 2012 Oct 24;24(42):424209. doi: 10.1088/0953-8984/24/42/424209. Epub 2012 Oct 3.

PMID:
23032667
11.

Complete 13C NMR chemical shifts assignment for cholesterol crystals by combined CP-MAS spectral editing and ab initio GIPAW calculations with dispersion forces.

Küçükbenli E, Sonkar K, Sinha N, de Gironcoli S.

J Phys Chem A. 2012 Apr 12;116(14):3765-9. doi: 10.1021/jp3019974. Epub 2012 Mar 27.

PMID:
22424177
12.

Tuning the morphology of gold clusters by substrate doping.

Mammen N, Narasimhan S, de Gironcoli S.

J Am Chem Soc. 2011 Mar 9;133(9):2801-3. doi: 10.1021/ja109663g. Epub 2011 Feb 14.

PMID:
21319818
13.

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM.

J Phys Condens Matter. 2009 Sep 30;21(39):395502. doi: 10.1088/0953-8984/21/39/395502. Epub 2009 Sep 1.

PMID:
21832390
14.

Toward an accurate and efficient theory of physisorption. I. Development of an augmented density-functional theory model.

Murdachaew G, de Gironcoli S, Scoles G.

J Phys Chem A. 2008 Oct 9;112(40):9993-1005. doi: 10.1021/jp800974k.

PMID:
18771248
15.

High-precision calculation of Hartree-Fock energy of crystals.

Gillan MJ, Alfè D, de Gironcoli S, Manby FR.

J Comput Chem. 2008 Oct;29(13):2098-106. doi: 10.1002/jcc.21033.

PMID:
18536055
16.

Interplay between bonding and magnetism in the binding of NO to Rh clusters.

Ghosh P, Pushpa R, de Gironcoli S, Narasimhan S.

J Chem Phys. 2008 May 21;128(19):194708. doi: 10.1063/1.2913242.

PMID:
18500887
17.

Core level shifts of undercoordinated Pt atoms.

Bianchettin L, Baraldi A, de Gironcoli S, Vesselli E, Lizzit S, Petaccia L, Comelli G, Rosei R.

J Chem Phys. 2008 Mar 21;128(11):114706. doi: 10.1063/1.2841468.

PMID:
18361600
18.

Hydrogen and coordination bonding supramolecular structures of trimesic acid on Cu(110).

Classen T, Lingenfelder M, Wang Y, Chopra R, Virojanadara C, Starke U, Costantini G, Fratesi G, Fabris S, de Gironcoli S, Baroni S, Haq S, Raval R, Kern K.

J Phys Chem A. 2007 Dec 13;111(49):12589-603. Epub 2007 Nov 10.

PMID:
17994713
19.

The (1 X 1) --> hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission.

Baraldi A, Vesselli E, Bianchettin L, Comelli G, Lizzit S, Petaccia L, de Gironcoli S, Locatelli A, Mentes TO, Aballe L, Weissenrieder J, Andersen JN.

J Chem Phys. 2007 Oct 28;127(16):164702.

PMID:
17979366
20.

Successful a priori modeling of CO adsorption on Pt(111) using periodic hybrid density functional theory.

Wang Y, de Gironcoli S, Hush NS, Reimers JR.

J Am Chem Soc. 2007 Aug 29;129(34):10402-7. Epub 2007 Aug 2.

PMID:
17672452
21.

Interaction of hydrogen with cerium oxide surfaces: a quantum mechanical computational study.

Vicario G, Balducci G, Fabris S, de Gironcoli S, Baroni S.

J Phys Chem B. 2006 Oct 5;110(39):19380-5.

PMID:
17004795
22.

Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst.

Kokalj A, Bonini N, de Gironcoli S, Sbraccia C, Fratesi G, Baroni S.

J Am Chem Soc. 2006 Sep 27;128(38):12448-54.

PMID:
16984194
23.

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

Fratesi G, de Gironcoli S.

J Chem Phys. 2006 Jul 28;125(4):44701.

PMID:
16942168
24.

Electronic and atomistic structures of clean and reduced ceria surfaces.

Fabris S, Vicario G, Balducci G, de Gironcoli S, Baroni S.

J Phys Chem B. 2005 Dec 8;109(48):22860-7.

PMID:
16853978
25.

Spin transition in magnesiowüstite in earth's lower mantle.

Tsuchiya T, Wentzcovitch RM, da Silva CR, de Gironcoli S.

Phys Rev Lett. 2006 May 19;96(19):198501. Epub 2006 May 18.

PMID:
16803146
26.

DFT study of a weakly pi-bonded C2H4 on oxygen-covered Ag(100).

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

J Phys Chem B. 2006 Jan 12;110(1):367-76.

PMID:
16471544
27.

Templated growth of metal-organic coordination chains at surfaces.

Classen T, Fratesi G, Costantini G, Fabris S, Stadler FL, Kim C, de Gironcoli S, Baroni S, Kern K.

Angew Chem Int Ed Engl. 2005 Sep 26;44(38):6142-5. No abstract available.

28.

Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111).

Kokalj A, Bonini N, Sbraccia C, de Gironcoli S, Baroni S.

J Am Chem Soc. 2004 Dec 29;126(51):16732-3.

PMID:
15612705
29.

Anomalous pressure-induced transition(s) in ice XI.

Umemoto K, Wentzcovitch RM, Baroni S, de Gironcoli S.

Phys Rev Lett. 2004 Mar 12;92(10):105502. Epub 2004 Mar 12.

PMID:
15089212
30.

Thermoelastic properties of MgSiO(3)-perovskite: insights on the nature of the Earth's lower mantle.

Wentzcovitch RM, Karki BB, Cococcioni M, de Gironcoli S.

Phys Rev Lett. 2004 Jan 9;92(1):018501. Epub 2004 Jan 9.

PMID:
14754029
31.

Electron-phonon interaction at the Be(0001) surface.

Eiguren A, de Gironcoli S, Chulkov EV, Echenique PM, Tosatti E.

Phys Rev Lett. 2003 Oct 17;91(16):166803. Epub 2003 Oct 17.

PMID:
14611427
32.

Disproportionation phenomena on free and strained Sn/Ge(111) and Sn/Si(111) surfaces.

Ballabio G, Profeta G, de Gironcoli S, Scandolo S, Santoro GE, Tosatti E.

Phys Rev Lett. 2002 Sep 16;89(12):126803. Epub 2002 Sep 3.

PMID:
12225114
33.

First-principles determination of elastic anisotropy and wave velocities of MgO at lower mantle conditions

Karki BB, Wentzcovitch RM, de Gironcoli S, Baroni S.

Science. 1999 Nov 26;286(5445):1705-7.

34.

Theory of the Anomalous Rayleigh Dispersion at H/W(110) Surfaces.

Bungaro C, de Gironcoli S, Baroni S.

Phys Rev Lett. 1996 Sep 16;77(12):2491-2494. No abstract available.

PMID:
10061967
35.

Phonon Softening and Superconductivity in Tellurium under Pressure.

Mauri F, Zakharov O, de Gironcoli S, Louie SG, Cohen ML.

Phys Rev Lett. 1996 Aug 5;77(6):1151-1154. No abstract available.

PMID:
10063003
36.

Lattice dynamics of metals from density-functional perturbation theory.

de Gironcoli S.

Phys Rev B Condens Matter. 1995 Mar 1;51(10):6773-6776. No abstract available.

PMID:
9977225
37.

Structure and phase stability of GaxIn1-xP solid solutions from computational alchemy.

Marzari N, de Gironcoli S, Baroni S.

Phys Rev Lett. 1994 Jun 20;72(25):4001-4004. No abstract available.

PMID:
10056354
38.

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.

Phys Rev B Condens Matter. 1994 Feb 15;49(8):5406-5414. No abstract available.

PMID:
10011493
39.

Interface mode in Si/Ge superlattices: Theory and experiments.

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

Phys Rev B Condens Matter. 1993 Sep 15;48(12):8959-8962. No abstract available.

PMID:
10007115
40.

Ab initio calculation of phonon dispersions in II-VI semiconductors.

Dal Corso A, Baroni S, Resta R, de Gironcoli S.

Phys Rev B Condens Matter. 1993 Feb 15;47(7):3588-3592. No abstract available.

PMID:
10006457
41.

Effects of disorder on the vibrational properties of SiGe alloys: Failure of mean-field approximations.

de Gironcoli S, Baroni S.

Phys Rev Lett. 1992 Sep 28;69(13):1959-1962. No abstract available.

PMID:
10046360
42.

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

de Gironcoli S.

Phys Rev B Condens Matter. 1992 Jul 15;46(4):2412-2419. No abstract available.

PMID:
10003915
43.

Effects of disorder on the Raman spectra of GaAs/AlAs superlattices.

Molinari E, Baroni S, Giannozzi P, de Gironcoli S.

Phys Rev B Condens Matter. 1992 Feb 15;45(8):4280-4288. No abstract available.

PMID:
10002043
44.

Infrared reflectivity by transverse-optical phonons in (GaAs)m/(AlAs)n ultrathin-layer superlattices.

Scamarcio G, Tapfer L, König W, Fischer A, Ploog K, Molinari E, Baroni S, Giannozzi P, de Gironcoli S.

Phys Rev B Condens Matter. 1991 Jun 15;43(18):14754-14757. No abstract available.

PMID:
9997377
45.

Structure and thermodynamics of SixGe1-x alloys from ab initio Monte Carlo simulations.

de Gironcoli S, Giannozzi P, Baroni S.

Phys Rev Lett. 1991 Apr 22;66(16):2116-2119. No abstract available.

PMID:
10043395
46.

Ab initio calculation of phonon dispersions in semiconductors.

Giannozzi P, de Gironcoli S, Pavone P, Baroni S.

Phys Rev B Condens Matter. 1991 Mar 15;43(9):7231-7242. No abstract available.

PMID:
9998187
47.

Phonon dispersions in GaxAl1-xAs alloys.

Baroni S, de Gironcoli S, Giannozzi P.

Phys Rev Lett. 1990 Jul 2;65(1):84-87. No abstract available.

PMID:
10042178
48.

Piezoelectric properties of III-V semiconductors from first-principles linear-response theory.

de Gironcoli S, Baroni S, Resta R.

Phys Rev Lett. 1989 Jun 12;62(24):2853-2856. No abstract available.

PMID:
10040108

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