http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
1.
Camilo Jr, A; dos Santos, RPB; Coluci, VR; Galvao, DS
Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene Journal Article
Em: Molecular Simulation, vol. 38, não 1, pp. 1–7, 2012.
@article{camilo2012comparative,
title = {Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene},
author = {Camilo Jr, A and dos Santos, RPB and Coluci, VR and Galvao, DS},
url = {http://www.tandfonline.com/doi/abs/10.1080/08927022.2011.597392#.VLZyQ4rF-2o},
year = {2012},
date = {2012-01-01},
journal = {Molecular Simulation},
volume = {38},
number = {1},
pages = {1--7},
publisher = {Taylor & Francis Group},
abstract = {In this paper, we report a comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene in its ground and (excited) singlet, triplet and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM6 and RM1 comparing the obtained results with other semi-empirical, ab initio methods and available experimental data. PM6 and RM1 predict non-planar ground and singlet states for trans-stilbene, in agreement with the PM5 and the Austin model 1. On the other hand, the PM3 predicts planar configurations, which is in agreement with the available experimental data. PM6 and RM1 overestimate the cis–trans isomerisation energy as well as the ionisation potential of both cis- and trans-stilbene. In spite of the developments of these new methods, PM3 continues to be the only one of these methods to correctly predict the conformation of stilbene.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this paper, we report a comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene in its ground and (excited) singlet, triplet and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM6 and RM1 comparing the obtained results with other semi-empirical, ab initio methods and available experimental data. PM6 and RM1 predict non-planar ground and singlet states for trans-stilbene, in agreement with the PM5 and the Austin model 1. On the other hand, the PM3 predicts planar configurations, which is in agreement with the available experimental data. PM6 and RM1 overestimate the cis–trans isomerisation energy as well as the ionisation potential of both cis- and trans-stilbene. In spite of the developments of these new methods, PM3 continues to be the only one of these methods to correctly predict the conformation of stilbene.
2.
Giro, Ronaldo; Caldas, Mar'ilia Junqueira; Galvao, Douglas Soares
Band gap engineering for poly (p-phenylene) and poly (p-phenylene vinylene) copolymers using the tight-binding approach Journal Article
Em: International Journal of Quantum Chemistry, vol. 103, não 5, pp. 588–596, 2005.
@article{giro2005band,
title = {Band gap engineering for poly (p-phenylene) and poly (p-phenylene vinylene) copolymers using the tight-binding approach},
author = {Giro, Ronaldo and Caldas, Mar'ilia Junqueira and Galvao, Douglas Soares},
url = {http://onlinelibrary.wiley.com/doi/10.1002/qua.20551/full},
year = {2005},
date = {2005-01-01},
journal = {International Journal of Quantum Chemistry},
volume = {103},
number = {5},
pages = {588--596},
publisher = {Wiley Online Library},
abstract = {The interest in poly(p-phenylene) (PPP) and poly(p-phenylene vinylene) (PPV) copolymers stems from the fact that these homopolymers present interesting optical and electronic properties that allow a great variety of technological applications. Combining different numbers of PPP and PPV units it is possible, in principle, to obtain new structures presenting intermediate gap values (2.8 eV and 2.4 eV for PPP and PPV, respectively). For this study we used a Hückel Hamiltonian tight-binding coupled to the negative factor counting (NFC) technique. We carried out a systematic search to determine optimum relative concentrations for disordered binary polymeric alloys with predefined gap values. Once these structures were obtained, we used the semiempirical methods AM1/PM3 and ZINDO/S-CI for geometrical and optical studies, respectively. Our theoretical results show that it is possible to obtain copolymers of PPP and PPV with intermediate gap values of their parent structures. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The interest in poly(p-phenylene) (PPP) and poly(p-phenylene vinylene) (PPV) copolymers stems from the fact that these homopolymers present interesting optical and electronic properties that allow a great variety of technological applications. Combining different numbers of PPP and PPV units it is possible, in principle, to obtain new structures presenting intermediate gap values (2.8 eV and 2.4 eV for PPP and PPV, respectively). For this study we used a Hückel Hamiltonian tight-binding coupled to the negative factor counting (NFC) technique. We carried out a systematic search to determine optimum relative concentrations for disordered binary polymeric alloys with predefined gap values. Once these structures were obtained, we used the semiempirical methods AM1/PM3 and ZINDO/S-CI for geometrical and optical studies, respectively. Our theoretical results show that it is possible to obtain copolymers of PPP and PPV with intermediate gap values of their parent structures. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
2012
2.
Camilo Jr, A; dos Santos, RPB; Coluci, VR; Galvao, DS
Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene Journal Article
Em: Molecular Simulation, vol. 38, não 1, pp. 1–7, 2012.
Resumo | Links | BibTeX | Tags: AM1, MOPAC, PM3, PM6, PPV, RM1, Stilbene
@article{camilo2012comparative,
title = {Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene},
author = {Camilo Jr, A and dos Santos, RPB and Coluci, VR and Galvao, DS},
url = {http://www.tandfonline.com/doi/abs/10.1080/08927022.2011.597392#.VLZyQ4rF-2o},
year = {2012},
date = {2012-01-01},
journal = {Molecular Simulation},
volume = {38},
number = {1},
pages = {1--7},
publisher = {Taylor & Francis Group},
abstract = {In this paper, we report a comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene in its ground and (excited) singlet, triplet and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM6 and RM1 comparing the obtained results with other semi-empirical, ab initio methods and available experimental data. PM6 and RM1 predict non-planar ground and singlet states for trans-stilbene, in agreement with the PM5 and the Austin model 1. On the other hand, the PM3 predicts planar configurations, which is in agreement with the available experimental data. PM6 and RM1 overestimate the cis–trans isomerisation energy as well as the ionisation potential of both cis- and trans-stilbene. In spite of the developments of these new methods, PM3 continues to be the only one of these methods to correctly predict the conformation of stilbene.},
keywords = {AM1, MOPAC, PM3, PM6, PPV, RM1, Stilbene},
pubstate = {published},
tppubtype = {article}
}
In this paper, we report a comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene in its ground and (excited) singlet, triplet and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM6 and RM1 comparing the obtained results with other semi-empirical, ab initio methods and available experimental data. PM6 and RM1 predict non-planar ground and singlet states for trans-stilbene, in agreement with the PM5 and the Austin model 1. On the other hand, the PM3 predicts planar configurations, which is in agreement with the available experimental data. PM6 and RM1 overestimate the cis–trans isomerisation energy as well as the ionisation potential of both cis- and trans-stilbene. In spite of the developments of these new methods, PM3 continues to be the only one of these methods to correctly predict the conformation of stilbene.
2005
1.
Giro, Ronaldo; Caldas, Mar'ilia Junqueira; Galvao, Douglas Soares
Band gap engineering for poly (p-phenylene) and poly (p-phenylene vinylene) copolymers using the tight-binding approach Journal Article
Em: International Journal of Quantum Chemistry, vol. 103, não 5, pp. 588–596, 2005.
Resumo | Links | BibTeX | Tags: Conducting Polymers, Electronic Structure, PPP, PPV
@article{giro2005band,
title = {Band gap engineering for poly (p-phenylene) and poly (p-phenylene vinylene) copolymers using the tight-binding approach},
author = {Giro, Ronaldo and Caldas, Mar'ilia Junqueira and Galvao, Douglas Soares},
url = {http://onlinelibrary.wiley.com/doi/10.1002/qua.20551/full},
year = {2005},
date = {2005-01-01},
journal = {International Journal of Quantum Chemistry},
volume = {103},
number = {5},
pages = {588--596},
publisher = {Wiley Online Library},
abstract = {The interest in poly(p-phenylene) (PPP) and poly(p-phenylene vinylene) (PPV) copolymers stems from the fact that these homopolymers present interesting optical and electronic properties that allow a great variety of technological applications. Combining different numbers of PPP and PPV units it is possible, in principle, to obtain new structures presenting intermediate gap values (2.8 eV and 2.4 eV for PPP and PPV, respectively). For this study we used a Hückel Hamiltonian tight-binding coupled to the negative factor counting (NFC) technique. We carried out a systematic search to determine optimum relative concentrations for disordered binary polymeric alloys with predefined gap values. Once these structures were obtained, we used the semiempirical methods AM1/PM3 and ZINDO/S-CI for geometrical and optical studies, respectively. Our theoretical results show that it is possible to obtain copolymers of PPP and PPV with intermediate gap values of their parent structures. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005},
keywords = {Conducting Polymers, Electronic Structure, PPP, PPV},
pubstate = {published},
tppubtype = {article}
}
The interest in poly(p-phenylene) (PPP) and poly(p-phenylene vinylene) (PPV) copolymers stems from the fact that these homopolymers present interesting optical and electronic properties that allow a great variety of technological applications. Combining different numbers of PPP and PPV units it is possible, in principle, to obtain new structures presenting intermediate gap values (2.8 eV and 2.4 eV for PPP and PPV, respectively). For this study we used a Hückel Hamiltonian tight-binding coupled to the negative factor counting (NFC) technique. We carried out a systematic search to determine optimum relative concentrations for disordered binary polymeric alloys with predefined gap values. Once these structures were obtained, we used the semiempirical methods AM1/PM3 and ZINDO/S-CI for geometrical and optical studies, respectively. Our theoretical results show that it is possible to obtain copolymers of PPP and PPV with intermediate gap values of their parent structures. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
