Barbara Montanari
Barbara Montanari
STFC Rutherford Appleton Laboratory, UK
Dirección de correo verificada de stfc.ac.uk
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Electronic structure and magnetic properties of graphitic ribbons
L Pisani, JA Chan, B Montanari, NM Harrison
Physical Review B 75 (6), 064418, 2007
6462007
Structural transformations in graphene studied with high spatial and temporal resolution
JH Warner, MH Rümmeli, L Ge, T Gemming, B Montanari, NM Harrison, ...
Nature nanotechnology 4 (8), 500-504, 2009
2162009
Dynamics of single Fe atoms in graphene vacancies
AW Robertson, B Montanari, K He, J Kim, CS Allen, YA Wu, J Olivier, ...
Nano letters 13 (4), 1468-1475, 2013
1872013
Revisiting the surface structure of TiO 2 (110): a quantitative low-energy electron diffraction study
R Lindsay, A Wander, A Ernst, B Montanari, G Thornton, NM Harrison
Physical review letters 94 (24), 246102, 2005
1852005
A defective graphene phase predicted to be a room temperature ferromagnetic semiconductor
L Pisani, B Montanari, NM Harrison
New Journal of Physics 10 (3), 033002, 2008
1502008
The group III–V's semiconductor energy gaps predicted using the B3LYP hybrid functional
S Tomić, B Montanari, NM Harrison
Physica E: Low-dimensional Systems and Nanostructures 40 (6), 2125-2127, 2008
1342008
Lattice dynamics of TiO2 rutile: influence of gradient corrections in density functional calculations
B Montanari, NM Harrison
Chemical physics letters 364 (5-6), 528-534, 2002
1252002
Structural reconstruction of the graphene monovacancy
AW Robertson, B Montanari, K He, CS Allen, YA Wu, NM Harrison, ...
ACS nano 7 (5), 4495-4502, 2013
1182013
Influence of the exchange‐correlation functional in all‐electron calculations of the vibrational frequencies of corundum (α‐Al2O3)
B Montanari, B Civalleri, CM Zicovich‐Wilson, R Dovesi
International journal of quantum chemistry 106 (7), 1703-1714, 2006
712006
Magnetic properties of polymerized C 60: the influence of defects and hydrogen
JA Chan, B Montanari, JD Gale, SM Bennington, JW Taylor, NM Harrison
Physical Review B 70 (4), 041403, 2004
712004
Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol-A polycarbonate
B Montanari, P Ballone, RO Jones
The Journal of chemical physics 108 (16), 6947-6951, 1998
541998
Density functional study of crystalline polyethylene
B Montanari, RO Jones
Chemical physics letters 272 (5-6), 347-352, 1997
531997
Dynamics of paramagnetic metallofullerenes in carbon nanotube peapods
JH Warner, AAR Watt, L Ge, K Porfyrakis, T Akachi, H Okimoto, Y Ito, ...
Nano letters 8 (4), 1005-1010, 2008
472008
Density functional study of the magnetic coupling in V (TCNE) 2
GC De Fusco, L Pisani, B Montanari, NM Harrison
Physical Review B 79 (8), 085201, 2009
462009
Pressure-induced instabilities in bulk TiO2 rutile
B Montanari, NM Harrison
Journal of Physics: Condensed Matter 16 (3), 273, 2004
462004
Soft modes in strained and unstrained rutile TiO 2
PD Mitev, K Hermansson, B Montanari, K Refson
Physical Review B 81 (13), 134303, 2010
452010
Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems
IJ Bush, S Tomić, BG Searle, G Mallia, CL Bailey, B Montanari, ...
Proceedings of the Royal Society A: Mathematical, Physical and Engineering …, 2011
402011
Geometric structure of : Confirming experimental conclusions
W Busayaporn, X Torrelles, A Wander, S Tomić, A Ernst, B Montanari, ...
Physical Review B 81 (15), 153404, 2010
382010
Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes
A Ferretti, G Mallia, L Martin-Samos, G Bussi, A Ruini, B Montanari, ...
Physical Review B 85 (23), 235105, 2012
352012
Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes
A Ferretti, G Mallia, L Martin-Samos, G Bussi, A Ruini, B Montanari, ...
Physical Review B 85 (23), 235105, 2012
352012
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Artículos 1–20