Gustavo Seabra, Ph.D.

Professor Adjunto, UFPE - Universidade Federal de Pernambuco
Recife, Brazil

Research field: Chemistry - Physical Chemistry
Molecular Dynamics
QM/MM

Publications

Journal Article (9)
- Juan Torras, Gustavo de M. Seabra, Adrian E. Roitberg (2009) A Multiscale Treatment of Angeli’s Salt Decomposition, 37-46. In Journal of Chemical Theory and Computation 5 (1).
  http://dx.doi.org/10.1021/ct800236d
- Gustavo de M Seabra, Ross C Walker, Adrian E Roitberg (2009) Are current semiempirical methods better than force fields? A study from the thermodynamics perspective., 11938-48. In The journal of physical chemistry. A 113 (43).
  http://dx.doi.org/10.1021/jp903474v
- Juan Torras, Gustavo M. Seabra, Erik Deumens et al. (2008) A versatile AMBER-Gaussian QM/MM interface through PUPIL, 1564-1573. In Journal of Computational Chemistry 29 (10).
  file://c/Users/seabra/Documents/Work/...
  http://dx.doi.org/10.1002/jcc.20915
- G. M. Seabra, I. G. Kaplan, J. V. Ortiz (2005) Molecular photoionization cross sections in electron propagator theory: Angular distributions beyond the dipole approximation, 114105-6. In The Journal of Chemical Physics 123 (11).
  http://link.aip.org/link/?JCP/123/114...
- G. M. Seabra, I. G. Kaplan, V. G. Zakrzewski et al. (2004) Electron propagator theory calculations of molecular photoionization cross sections: The first-row hydrides, 4143-4155. In The Journal of Chemical Physics 121 (9).
  http://link.aip.org/link/?JCP/121/4143/1
- R. M. Srivastava, L. P. F. Morais, M. Catanho et al. (2000) Synthesis and antiinflammatory activity of 3-aryl-5-isopropyl-1, 2, 4-oxadiazoles, 41-48. In Heterocycl. Commun 6 (1).
- R. M. Srivastava, A. C. Pavao, G. M. Seabra et al. (1997) Anomeric effect enhancement in C-5-substituted 2-methoxytetrahydropyrans, 51-58. In Journal of Molecular Structure.
  http://www.ingentaconnect.com/content...
- R. M. Srivastava, G. M. Seabra (1997) Preparation and reactions of 3-[3-(aryl)-1, 2, 4-oxadiazol-5-yl] propionic acids, 397-405. In J. Braz. Chem. Soc 8 (4).
  http://jbcs.sbq.org.br/jbcs/JBCS 1997...
- A. C. Pavao, G. M. Seabra, C. A. Taft (1995) Theoretical study of the O4 molecule, 59-61. In Journal of Molecular Structure: THEOCHEM 335 (1-3).
  http://www.sciencedirect.com/science/...
Book (1)
- Seabra Gustavo, Zakrzewski V.G., Ortiz J. V. (2002) Structures and Mechanisms, 118-134. In American Chemical Society.
  http://dx.doi.org/10.1021/bk-2002-082...
Book Section (3)
- Junia Melin, Gustavo Seabra, J. V. Ortiz et al. (2007) Chapter 6: Electronic structure and reactivity in double Rydberg anions: characterization of a novel kind of electron pair, 87-100.
  http://www.science-direct.com/science...
- G. Seabra, V. G. Zakrzewski, J. V. Ortiz (2002) Electron Propagator Theory of Ionization Energies and Dyson Orbitals for mu-Hydrido, Bridge-Bonded Molecules: Diborane, Digallane, and Gallaborane, 118-134.
- A. M. Ferreira, G. Seabra, O. Dolgounitcheva et al. (2001) Application and Testing of Diagonal, Partial Third-Order Electron Propagator Approximations, 131-160.
Conference Proceedings (5)
- Gustavo M. Seabra, R.C. Walker, M. Elstner et al. (2007) Free energy surfaces of Alanine dipeptide in vacuum and in water studied by SCC-DFTB and QM/MM.
- Gustavo M. Seabra, R.C. Walker, A. Roitberg (2006) An Implementation of SCC-DFTB in Amber, 3-117.
- Gustavo de Miranda Seabra, Ross C. Walker, Adrian E. Roitberg (2006) Implementation of SCC-DFTB in AMBER, COMP-017.
- Gustavo Seabra, I. Kaplan, V. G. Zakrzewski et al. (2004) Electron Propagator Theory Calculations of Photoelectron Cross Sections: Beyond the Dipole Approximation, MID04-338.
- Gustavo de Miranda Seabra, J. V. Ortiz, Ilya G. Kaplan et al. (2003) Electron Propagator Theory calculation of photoionization intensities, PHYS-228.
Thesis (1)
- Gdem Seabra (2005) Electron Propagator Theory Calculations of Photoionization Intensities.
Computer Program (3)
- D.A. Case, T.A. Darden, III T.E. Cheatham et al. (2010) AMBER 11.
- D.A. Case, T.A. Darden, III T.E. Cheatham et al. (2008) AMBER 10.
- D.A. Case, T.A. Darden, III T.E. Cheatham et al. (2006) AMBER 9.

Awards and Grants

May 2010

PACIFICHEM Young Scholar Award View website

Biographical Information

Graduated as Bachelor of Chemistry from the Universidade Federal de Pernambuco (1996), Masters in Chemistry from the Universidade Federal de Pernambuco (1999) and Ph.D. in Chemistry - Kansas State University (2005). He is currently assistant professor at the Federal University of Pernambuco. Has experience in Chemistry, with emphasis on Computational/Theoretical Chemistry, acting on molecular dynamics, hybrid QM/MM methods, semi-empirical methods, and simulation biological molecules.

CV

Professional Experience

2009 - Present

Professor Adjunto at UFPE - Universidade Federal de Pernambuco
Recife, Brazil
Classes taught:
Tópicos em Química Moderna
Química Geral 1
Físico Química 13

Education

Jun 2005 - Jul 2009

The University of Florida in Gainesville, Florida, United States
Posdoc Associate

Jan 2000 - May 2005

Kansas State University in Manhattan, Kansas, United States
Ph.D.

Aug 1996 - Aug 1999

UFPE - Universidade Federal de Pernambuco in Recife, Brazil
M.Sc. in Chemistry