Publications

@article{barone1996theoretical,

title = {Theoretical approach to identify carcinogenic activity of polycyclic aromatic hydrocarbons},

author = {PMVB Barone, A Camilo Jr, DS Galvao},

url = {http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.77.1186},

doi = {10.1103/PhysRevLett.77.1186},

year  = {1996},

date = {1996-01-01},

journal = {Physical Review Letters},

volume = {77},

number = {6},

pages = {1186},

publisher = {American Physical Society},

abstract = {Polycyclic aromatic hydrocarbons (PAHs) are a class of planar molecules that can induce chemical carcinogenesis. Their carcinogenic powers vary in a large range, from the very strong carcinogens to the inactive ones. Many models have been proposed to explain the PAHs' carcinogenic activity, but all of them present some failures. Here we introduce a new methodology to identify PAHs' carcinogenic activity based on the concept of electronic local density of states (LDOS). We show that the analysis of the molecular energy levels in association with the LDOS calculated over the ring which contains the highest bond order of the molecule allows simple rules to identify whether a specific PAH molecule will present (or not) carcinogenic activity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{bolivar1996electronic,

title = {Electronic structure of push-pull molecules based on thiophene oligomers},

author = {Bolivar-Marinez, LE and Dos Santos, MC and Galv~ao, DS},

year  = {1996},

date = {1996-01-01},

journal = {The Journal of Physical Chemistry},

volume = {100},

number = {26},

pages = {11029--11032},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{dantas1996theoretical,

title = {Theoretical characterization of an all-organic molecular transistor},

author = {Dantas, SO and dos Santos, MC and Galvao, DS},

year  = {1996},

date = {1996-01-01},

journal = {Chemical physics letters},

volume = {256},

number = {1},

pages = {207--212},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{mota1995hmdso,

title = {HMDSO plasma polymerization and thin film optical properties},

author = {Mota, Rog'erio Pinto and Galv~ao, Douglas and Durrant, Steven F and De Moraes, M'ario A Bica and de Oliveira Dantas, Socrates and Cant~ao, Mauricio},

year  = {1995},

date = {1995-01-01},

journal = {Thin Solid Films},

volume = {270},

number = {1},

pages = {109--113},

publisher = {Elsevier},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{teschke1995spatially,

title = {Spatially variable reaction in the formation of anodically grown porous silicon structures},

author = {Teschke, O and Dos Santos, MC and Kleinke, MU and Soares, DM and Galvao, DS},

year  = {1995},

date = {1995-01-01},

journal = {Journal of applied physics},

volume = {78},

number = {1},

pages = {590--592},

publisher = {AIP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{baughman1995negative,

title = {Negative volumetric thermal expansion for proposed hinged phases},

author = {RH Baughman and DS Galvao},

year  = {1995},

date = {1995-01-01},

journal = {Chemical Physics Letters},

volume = {240},

number = {1},

pages = {180--184},

publisher = {North-Holland},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{dos1995theoretical,

title = {Theoretical Study of Push-Pull Molecules Based on Thiophene Oligomers [2528-30]},

author = {Dos Santos, MC and Bolivar-Martinez, LE and Galvao, DS},

year  = {1995},

date = {1995-01-01},

journal = {PROCEEDINGS-SPIE THE INTERNATIONAL SOCIETY FOR OPTICAL ENGINEERING},

pages = {135--135},

publisher = {SPIE INTERNATIONAL SOCIETY FOR OPTICAL},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{soos1994fluorescence,

title = {Fluorescence and excited-state structure of conjugated polymers},

author = {Soos, Zolt'an G and Galv~ao, Douglas S and Etemad, Shahab},

year  = {1994},

date = {1994-01-01},

journal = {Advanced materials},

volume = {6},

number = {4},

pages = {280--287},

publisher = {WILEY-VCH Verlag GmbH},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{lavarda1994near,

title = {Near resonant scattering from nonsymmetric dimers: Applications to substituted polyanilines},

author = {Lavarda, FC and Dos Santos, MC and Galv~ao, DS and Laks, B},

year  = {1994},

date = {1994-01-01},

journal = {Physical review letters},

volume = {73},

number = {9},

pages = {1267},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{soos1994one,

title = {One-and two-photon excitations of polythiophene: role of nonconjugated heteroatoms},

author = {Soos, ZG and Galvao, DS},

year  = {1994},

date = {1994-01-01},

journal = {The Journal of Physical Chemistry},

volume = {98},

number = {3},

pages = {1029--1033},

publisher = {ACS Publications},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{lavarda1994insulator,

title = {Insulator-to-metal transition in polythiophene},

author = {Lavarda, FC and Dos Santos, MC and Galvao, DS and Laks, B},

year  = {1994},

date = {1994-01-01},

journal = {Physical Review B},

volume = {49},

number = {2},

pages = {979},

publisher = {APS},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{baughman1993crystalline,

title = {Crystalline networks with unusual predicted mechanical and thermal properties},

author = {RH Baughman and DS Galvao},

url = {http://www.nature.com/nature/journal/v365/n6448/abs/365735a0.html},

doi = {10.1038/365735a0},

year  = {1993},

date = {1993-01-01},

journal = {Nature},

volume = {365},

number = {6448},

pages = {735--737},

publisher = {Nature Publishing Group},

abstract = {Most materials shrink laterally and become less dense when stretched. Materials that both expand laterally (that is, have negative Poisson's ratio) and densify when stretched are of interest both from the fundamental and the practical points of view1–5. A few monocrystalline phases with negative Poisson's ratio are known3,4, but these do not densify when stretched. Here we present molecular-mechanics calculations for some hypothetical phases of carbon which exhibit both kinds of behaviour. The properties derive from the presence of bonds that act as hinges in extended helical chains. Other unusual properties of these phases include negative thermal expansion, dopant-controlled porosity and low-temperature polymorphism. Such structures can be envisaged for polyacetylene, polydiacetylene, polyphenylene and (BN)x phases, as well as for variants of some known, structurally related inorganic phases.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{soos1993band,

title = {Band to correlated crossover in alternating Hubbard and Pariser-Parr-Pople chains: Nature of the lowest singlet excitation of conjugated polymers},

author = {ZG Soos, S Ramasesha, DS Galvao},

url = {http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.71.1609},

doi = {10.1103/PhysRevLett.71.1609},

year  = {1993},

date = {1993-01-01},

journal = {Physical Review Letters},

volume = {71},

number = {10},

pages = {1609},

publisher = {American Physical Society},

abstract = {The evolution with increasing Coulomb correlations of a semiconductor to a magnetic insulator is related to an excited-state crossover in π-electron models for conjugated polymers. We associate strong fluorescence with a lowest singlet excitation S1 that is dipole allowed, on the band side, while S1 becomes two-photon allowed on the correlated side. S1/S2 crossovers in Hubbard, Pariser-Parr-Pople, or other chains with electron-hole symmetry and alternating transfer integrals t(1±δ) are based on exact results at δ=0 and 1, on molecular exciton theory at large δ, and on oligomer calculations up to twelve sites.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{soos1993excitation,

title = {Excitation and relaxation energies of trans-stilbene: Confined singlet, triplet, and charged bipolarons},

author = {Soos, ZG and Ramasesha, S and Galvao, DS and Etemad, S},

year  = {1993},

date = {1993-01-01},

journal = {Physical Review B},

volume = {47},

number = {4},

pages = {1742},

publisher = {APS},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{galvao1993parametric,

title = {A parametric method 3 (PM3) study of trans-stilbene},

author = {Galvao, DS and Soos, ZG and Ramasesha, S and Etemad, S},

year  = {1993},

date = {1993-01-01},

journal = {The Journal of chemical physics},

volume = {98},

number = {4},

pages = {3016--3021},

publisher = {AIP Publishing},

keywords = {},

pubstate = {published},

tppubtype = {article}

}