| The Physics of Semiconductors MJ Caldas, J Dabrowski, A Fazzio, M Scheffler Singapore: World Scientific, 1990 | 892 | 1990 |
| Many-electron multiplet effects in the spectra of impurities in heteropolar semiconductors A Fazzio, MJ Caldas, A Zunger Physical Review B 30 (6), 3430, 1984 | 355 | 1984 |
| A universal trend in the binding energies of deep impurities in semiconductors MJ Caldas, A Fazzio, A Zunger Applied Physics Letters 45 (6), 671-673, 1984 | 331 | 1984 |
| Solid state effects on exciton states and optical properties of PPV A Ruini, MJ Caldas, G Bussi, E Molinari Physical review letters 88 (20), 206403, 2002 | 213 | 2002 |
| Vacancy defect and defect cluster energetics in ion-implanted ZnO Y Dong, F Tuomisto, BG Svensson, AY Kuznetsov, LJ Brillson Physical Review B—Condensed Matter and Materials Physics 81 (8), 081201, 2010 | 155 | 2010 |
| Role of disorder in the conduction mechanism in polyanilines DS Galvo, DA Dos Santos, B Laks, CP De Melo, MJ Caldas Physical review letters 63 (7), 786, 1989 | 122 | 1989 |
| First-principles theory of correlated transport through nanojunctions A Ferretti, A Calzolari, R Di Felice, F Manghi, MJ Caldas, MB Nardelli, ... Physical review letters 94 (11), 116802, 2005 | 105 | 2005 |
| Electronic structure of copper, silver, and gold impurities in silicon A Fazzio, MJ Caldas, A Zunger Physical Review B 32 (2), 934, 1985 | 102 | 1985 |
| Optical emission from small Si particles RJ Baierle, MJ Caldas, E Molinari, S Ossicini Solid State Communications 102 (7), 545-549, 1997 | 97 | 1997 |
| Single vacancy defect in graphene: Insights into its magnetic properties from theoretical modeling AM Valencia, MJ Caldas Physical Review B 96 (12), 125431, 2017 | 85 | 2017 |
| Mechanism of dopant segregation to interfaces J Dabrowski, HJ Müssig, V Zavodinsky, R Baierle, MJ Caldas Physical Review B 65 (24), 245305, 2002 | 80 | 2002 |
| Electronic properties of polymer crystals: the effect of interchain interactions A Ferretti, A Ruini, E Molinari, MJ Caldas Physical review letters 90 (8), 086401, 2003 | 75 | 2003 |
| Anion-antisite-like defects in III-V compounds MJ Caldas, J Dabrowski, A Fazzio, M Scheffler Physical review letters 65 (16), 2046, 1990 | 73 | 1990 |
| Photoluminescence Studies of Phenanthrene− Azomethyne Conjugated− Nonconjugated Multiblock Copolymer AM Machado, M Munaro, TD Martins, LYA Dávila, R Giro, MJ Caldas, ... Macromolecules 39 (9), 3398-3407, 2006 | 65 | 2006 |
| Interchain interaction and Davydov splitting in polythiophene crystals: An ab initio approach G Bussi, A Ruini, E Molinari, MJ Caldas, P Puschnig, C Ambrosch-Draxl Applied physics letters 80 (22), 4118-4120, 2002 | 64 | 2002 |
| Polymerization of 5, 6‐indolequinone: A view into the band structure of melanins DS Galvao, MJ Caldas The Journal of chemical physics 88 (6), 4088-4091, 1988 | 63 | 1988 |
| Optical properties and charge-transfer excitations in edge-functionalized all-graphene nanojunctions C Cocchi, D Prezzi, A Ruini, MJ Caldas, E Molinari The journal of physical chemistry letters 2 (11), 1315-1319, 2011 | 60 | 2011 |
| Electronics and optics of graphene nanoflakes: edge functionalization and structural distortions C Cocchi, D Prezzi, A Ruini, MJ Caldas, E Molinari The Journal of Physical Chemistry C 116 (33), 17328-17335, 2012 | 58 | 2012 |
| Theoretical investigation of model polymers for eumelanins. I. Finite and infinite polymers DS Galvao, MJ Caldas The Journal of chemical physics 92 (4), 2630-2636, 1990 | 57 | 1990 |
| Geometric and spectroscopic study of some molecules related to eumelanins. 1. Monomers LE Bolivar-Marinez, DS Galvao, MJ Caldas The Journal of Physical Chemistry B 103 (15), 2993-3000, 1999 | 54 | 1999 |