PUBLICATIONS

 

Scientific Publications

 

EDITED BOOK: Multiscale Modeling: From Atoms to Devices” Tahir Cagin co-editor.  CRC Press

Book1.jpg

JOURNAL ARTICLES

35. "Molecular Rectifying Diodes Based on Aluminum /4΄-Hydroxy-4-biphenyl Carboxylic Acid / p+-Silicon Junction" Bala, Sridevi; Aithal, Rajendra; Derosa, Pedro; Janes, David; Kuila, Debasish.  Journal of Physical Chemistry C, 114 (48) 20877-20884, (2010) Invited Paper

34. “Structural Patterns in (GaAs)n clusters”, Gennady L. Gutsev, Mogus D. Mochena, Bidhan C. Saha, C. A. Weatherford and Pedro Derosa, Jr.  Journal of Computational and Theoretical Nanoscience  V. 7 (1) 254-263  (2010)

33.“A Combined Semiempirical-DFT Study of Large Oligomers within the Finite-Chain Approximation, Evolution from Oligomers to Polymers” Pedro A. Derosa Journal of Computational Chemistry, V. 30 (8), 1220-1228 (2009)

32. “Diffusion of Protons in Nanopores”, Pedro Derosa, Bharat Kolan, and Scott Gold. Proceedings of the AICHE Spring National Meeting, April 22-27, (2007).

31. “A Combined Model to Study Conductive Properties of Polymers with Atomic Resolution” Pedro Derosa, Kavitha Koraboina, Abdul Khaliq, and Mario Sanders. Proceedings of the AICHE Fall National Meeting, November 12-17, (2006).

30. “Vibrational Study of a Molecular Device using Molecular Dynamics Simulations”, Jorge M. Seminario, Pedro A. Derosa, Brian H. Bozard, and Krishna Chagarlamudi. Journal of Nanoscience and Nanotechnology, V. 5 (2), 1-11 (2005),Featured on the journal cover page.

29. “Molecular dynamics simulations of a molecular electronics device: The NanoCell”, Jorge Seminario, Pedro Derosa, Luis Cordova, and Brian Bozard, Computational Chemistry, review of current trends, World Scientific, V. 9, 85-119 (2005).

28. “Nanometer-Size Conducting and Insulating Molecular Devices”, Jorge M. Seminario, Cecilia E. De La Cruz, and Pedro A. Derosa. Journal of Physical Chemistry B, B, V. 108, 17879-17885 (2004).

27. Invited Paper “Molecular Electronics: Analysis and Design of Switchable and Programmable Devices Using Ab Intio Methods”, Pedro A Derosa, Vandana Tarigopula, and Jorge M. Seminario. In Dekker Encyclopedia of Nanoscience and Nanotechnology. James A. Schwarz, Cristian Contescu, and Karol Putyera, editors. Marcel Dekker, Inc. New York. 2081-2099, 2004

26. “A Molecular Device Operating at Terahertz Frequencies”, Jorge M. Seminario, Pedro A. Derosa, Luis Cordova, and Brian H. Bozard. IEEE transactions in Nanotechnology V. 3, 215-218, 2004

25. “A programmable molecular diode driven by charge-induced conformational changes”, Pedro A. Derosa, Suneel Guda, and Jorge M. Seminario. Communication to the Journal of the American Chemical Society V. 125, 14240-14241, 2003

24. Invited paper “An ab initio approach to the design flow of programmable molecular circuits”, Jorge M. Seminario, Luis E. Córdova, and Pedro A. Derosa. Proceedings of the IEEE V. 91. 1958-1975, 2003

23. “Assessment of pulse height selection methods for several shapes in radiation detection”, Raúl T. Mainardi, Tomás S. Plivelic, and Pedro A. Derosa, Nuclear Instruments, and Methods in Physics Research B. V. 201 (3) 525-534, 2003

22. “Search for Minimum Molecular Programmable Units”, Jorge M. Seminario, Luis E. Córdoba, and Pedro A. Derosa. Second IEEE-nano Proceedings, V. 2, 421-424, 2000

21. “Application of Density Functional Theory to the Study and Design of Molecular Electronic Devices: The Metal-Molecule Interface”, Pedro A. Derosa, Angelica C. Zacarias, and Jorge M. Seminario. Reviews in modern quantum chemistry: A celebration of the contributions of Robert G Parr, Ed. Sen K.D., World Scientific, Singapore, 1537-1567, 2002

20. “Theoretical Interpretation of Switching in Experiments with Single Molecules”, Jorge M. Seminario, Pedro A. Derosa, and Jimena L. Bastos. Communication to the Journal of the American Chemical Society V. 124, 10266-10267, 2002

19. “Analysis of a Dinitro-based Molecular Device”, Jorge M. Seminario, Angelica G. Zacarías, and Pedro A. Derosa. Journal of Chemical Physics V. 116, (4) 1671-1683, 2002

18. “Molecular Gain in a Thiotolane System”, Jorge M. Seminario and Pedro Derosa. Communication to the Journal of the American Chemical Society V. 123, 12418-12419, 2001

17. “Properties of Small Bimetallic Ni-Cu Clusters”, Pedro A. Derosa, Jorge M. Seminario, and Perla B. Balbuena. Journal of Physical Chemistry A V. 105, 7917-7925, 2001

16. “A Theoretical Analysis of Metal-Molecule Contacts”, Jorge M. Seminario, Cecilia E. De La Cruz, and Pedro A. Derosa. Communication to the Journal of the American Chemical Society V. 123, 5616-5617, 2001

15. Featured on the journal cover page “Theoretical Analysis of Complementary Molecular Memory Devices”, Jorge M. Seminario, Angelica G. Zacarías, and Pedro A. Derosa. Journal of Physical Chemistry A V 105 No 5, 791-795, 2001

14. “Electron Transport through Single Molecules: Scattering Treatment using Density Functional and Green Function Theories”, Pedro A. Derosa and Jorge M. Seminario. Journal of Physical Chemistry B V. 105 No 2, 471-481, 2001

13. “A Lattice-Gas Model Study of Lithium Intercalation in Graphite”, Derosa P.A. and Balbuena P.B., Journal of the Electrochemical Society V 146 No 10, 3630-3638, 1999

12. “Density Functional Theory Study of Copper Clusters”, Balbuena P.B., Derosa P.A. and Seminario J.M. Journal of Physical Chemistry B, V 103 No15, 2830-2840, 1999

11. “Ab Initio and Molecular Dynamics Sudies of Cation-Water Interactions”, Balbuena P.B., Wang L., Li T. and Derosa P.A., “Molecular Dynamics: from Classical to Quantum Methods”, V. 7, “Theoretical and Computational Chemistry” Book Series, Ed. Balbuena P.B. and Seminario J.M., Elsevier Science Publishers, 431-469, 1999

10. “First Principles Calculations on Cu and Cu-Ni Clusters”, Derosa P., Balbuena P. and Seminario J. “Applying Molecular Modeling and Computational Chemistry” Topical Conference. Proceedings of the AICHE annual meeting, 315-322, 1998

9. “Absolute mass thickness determination of thin samples by X-ray fluorescence analysis”, Barrea R., Bengió S., Derosa P and Mainardi R., Nuclear Instruments and Methods in Physics Research B. V 143 N? 4, 561-568, 1998

8. “Parametric Equation for Efficiency Curve of Germanium Detectors”, Víctor Delgado Martínez, Raúl T. Mainardi, Raúl A. Barrea, Carmen Martínez Hidalgo, Pedro A. Derosa and Marisa Marco Arbolí, X-Ray Spectrometry V 27, 321-324, 1998

7. “Statistical Pulse Height Distribution Width Reduction by Suitable Selection of Amplitudes”, Plivelic T., Derosa P., Bengió S. and Mainardi R., Radiation Physics and Chemistry V 51 N?4/6, 443-444, 1998

6. “X-Ray Polarization Efficiencies of Flat and Cylindrical Surfaces”, Derosa P. y Mainardi R., Radiation Physics and Chemistry V 51 N?4/6, 447, 1998

5. “Thin Film Thickness Determination by X-Ray Fluorescence Analysis”, Barrea R., Derosa P., Bengio S. y Mainardi R., Radiation Physics and Chemistry V 51 N?4/6, 673, 1998

4. “Thin Film Thickness Determination by X-Ray Fluorescence”, Barrea R.A., Mainardi R.T., Derosa P.A. y Bengió S., Advances in Analysis by X-ray Techniques. Vol. IX. Proceedings - V SARX, 1996

3. “Polarization of X-rays from the Interior of a Spherical Shell”, Derosa P.A., Mainardi R.T., X-Ray Spectrometry, V. 25, 125-130, 1996

2. “Calculations of X-Ray Beam Polarization in a Spherical Surface”, Derosa P.A., Mainardi R.T., Journal of Applied Radiation and Isotopes V.46, N?6/7, 441-442, 1995

1. “Calculations of X-ray Beam Polarization in a Spherical Surface”, Derosa P.A., Mainardi R.T. Advances in Analysis by X-ray Techniques. Vol. VIII. Proceedings - IV SARX, 1994

Presentations To Scientific Meetings

•44. “Molecular Simulation Study of Polymers”, Pedro Derosa. Louisiana Tech Visit to the School of Polymers and High Performance Materials of the University of Southern Mississippi, March 6th, 2006

•43. “Designing the Nanoworld with Computer Simulations”, New Faculty Symposium Series, Louisiana Tech University, January 10th, and the Engineering and Science Board of Directors meeting, January 28th, 2006

•42. “Modeling Nanoparticle-Doped Radiation Detectors using Monte Carlo Simulations”, Whitney C., Sanikommu I., Wilson C. and Derosa P.A. Louisiana Materials and Emerging Technologies Conference. Louisiana Tech University/ Grambling State University, Ruston LA, December 12-13, 2005

•41. “Proton Diffusion through Porous Materials, Molecular Simulation Approach” Kolan B. Gold S. and Derosa P.A. Louisiana Materials and Emerging Technologies Conference. Louisiana Tech University, Ruston LA, December 12-13, 2005

•40. “Molecular Dynamics Simulation of the Layer-by-Layer Assembly Process” Kolan B. and Derosa P.A. Louisiana Materials and Emerging Technologies Conference. Louisiana Tech University, Ruston LA, December 12-13, 2005

•39. “Detection of Cs+ using Calix[4]arene-crown-6: Simulation-based Study” Suravhajula G., Varahramyan K., and Derosa P.A. Louisiana Materials and Emerging Technologies Conference. Louisiana Tech University, Ruston LA, December 12-13, 2005

•38. “Computational Study of Electronic, Geometrical, and Conductive Properties of Conductive Polymers”, †Koraboina K., ‡Micheal T., and †‡Derosa P.A. Louisiana Materials and Emerging Technologies Conference. †Louisiana Tech University/ ‡Grambling State University, Ruston LA, December 12-13, 2005

•37. “Ab inito Study of the Selective Interaction of Calix[4]arene-Crown-6 with Alkali Metal Ions” Suravajhula, G. and Derosa, P.A. Louisiana Academy of Science, 2005 meeting, Grambling, LA, March 18th, 2005

•36. “Molecular Simulation, its Role in Nanotechnology”, Derosa, P.A. Louisiana Academy of Science, 2005 meeting, Grambling, LA, March 18th, 2005

•35. “Simulation Approach for the Design of Radiation Detectors”, Derosa P.A., Chilla V.N., and Varahramyan K., AIChE Spring National meeting in Austin, TX in the session: Nanostructure Materials for Detection of Radioisotopes on November 11th, 2004

•34. “Nanostructure Materials for Detection of Radioisotopes”, Derosa P.A., Sathyavada K., Suravhajula G.S., and Varahramyan K., AIChE Spring National meeting in Austin, TX in the session: Nanostructure Materials for Detection of Radioisotopes on November 11th, 2004

•33. “Computational Approach to Neutron Interactions: Combining Molecular Dynamics and Monte Carlo Simulations”, Derosa P.A. The LONI Forum. Baton Rouge, Louisiana (September 2-3, 2004)

•32. “Computational Approach to Nanotechnology for Nuclear Non-Proliferation Applications”, Derosa P.A. and Suravajhula G.S. Workshop on Nanotechnology for Nuclear Non-Proliferation Applications. Shreveport, Louisiana (July 26-27, 2004)

•31. “The Dinitropyridine Molecule: A Potential Molecular Switch”, Derosa P.A., Guda S., and Seminario J.M. 225th Spring National Meting of the American Chemical Society, New Orleans, Louisiana (March 23-27, 2003)

•30. “Study of the Role of Fluorinated Carbon Rings on the Chemical Physical and Conductive Properties of Phenyl-Based Oligomers”, Derosa P.A., Bingi S., and Seminario J.M. SERMACS 2002 54th Regional Meeting of the American Chemical Society, Charleston, South Carolina (November 13-16, 2002)

•29. “Search for Minimum Molecular Programmable Units”, Córdova L. A., Derosa, P. A., and Seminario J. M. US-Japan Moletronics Workshop, Chandler, Arizona (August 3rd, 2002)

•28. “Search for Minimum Molecular Programmable Units” First Mercury Poster, Conference in Computational Chemistry 2002, Pedro A. Derosa, Luis E. Cordova, Jorge M. Seminario, Clinton NY (July 21-23, 2002)

•27. “Electrical characterization of contact-molecule-contact”, Figueroa H. P., Derosa P. A., Córdova L. E. and Seminario J. M. Nanocenter Symposium, Columbia, South Carolina (April 19th, 2002)

•26. “Analysis of Oxigen Density of States under Metallic Background”, Araujo R. A., Agapito, L. A., Derosa P. A., Córdova L. E. and Seminario J. M. Nanocenter Symposium, Columbia, South Carolina (April 19th, 2002)

•25. “Design and Analysis of a Dinitro-based Molecular Device”, Derosa P. A., Zacarias A. G, and Seminario J. M. 41st Sanibel Meeting, St. Augustine, Florida. (February 24-March 2, 2001)

•24. “Theoretical Analysis of Metal-Molecule Interface”, De La Cruz C. E., Derosa P. A., and Seminario J. M. 41st Sanibel Meeting, St. Augustine, Florida. (February 24-March 2, 2001)

•23. “Adsorption and Reaction on Copper, Nickel, and Copper-Nickel Systems”, Derosa P.A., Mainardi D.S. and Balbuena P.B. American Institute of Chemical Engineers (AICHE) Annual Meeting. Dallas Texas. (October 30th-November 5th, 1999)

•22. “Calculations of Lithium Ion Intercalation in Graphitic Carbons”, Derosa P.A., Marquez A.I. and Balbuena P.B. AICHE Annual Meeting. Dallas, Texas. (October 30th-November 5th, 1999)

•21. “Lattice Model Predictions of the Mechanisms of Ionic Intercalation in Graphite”. American Physical Society (APS) Centennial Meeting. Atlanta, Georgia. (March 20th-26th, 1999)

•20. “First Principles Calculations of Cu and Cu-Ni Clusters”, Derosa P.A., Balbuena P.B. and Seminario J.M., AICHE Annual Meeting. Miami, Florida. (November 15th-20th, 1998)

•19. “Study of the Mechanism of Intercalation of Lithium in graphite”, Derosa P.A. and Balbuena P.B., AICHE Annual Meeting. Miami, Florida. (November 15th-20th, 1998)

•18. “First Principles-Based Calculation of Force-fields for Ion-Water Ineractions”, Balbuena P.B., Li T. Wang L. and Derosa P.A., AICHE Annual Meeting. Miami, Florida. (November 15th-20th, 1998)

•17. “Thickness Determination of Thin Films over substrate by XRFA”, Barrea R., Bengió S., Derosa P.and Mainardi R., 82nd. Argentine Physical Association (AFA) Meeting, San Luis-Argentina. (September 21th-26th, 1997)

•16. “Thin Film Thickness Determination by X-Ray Fluorescence Analysis”, Barrea R., Derosa P., Bengio S. and Mainardi R., 7th International Symposium on Radiation Physics. Jaipur-India (February 24th-28th) and School of Surface (EdeS). Buenos Aires-Argentina (July 14th-25th) 1997

•15. “X-Ray Polarization Efficiencies of Flat and Cylindrical Surfaces”, Derosa P. and Mainardi R., 7th International Symposium on Radiation Physics. Jaipur-India. (February 24th-28th, 1997)

•14. “Statistical Pulse Height Distribution Width Reduction by Suitable Selection of Amplitudes”, Plivelic T., Bengió S., Derosa P. and Mainardi R., 7th International Symposium on Radiation Physics. Jaipur-India. (February 24th-28th, 1997)

•13. “Reduction of Relative Width of Statistical Distributions by Pulse Height Selection”, Bengió S., Plivelic T., Derosa P. and Mainardi R., 81st. AFA Meeting, Tandil-Argentina 1996. (September 16th-20th, 1996)

•12. “Thin-film Thickness Determination by X-ray Fluorescence”, Barrea R., Mainardi R., Derosa P. and Bengio S. V Symposium of X-Ray analysis (SARX), Cosquín-Argentina (November 19th-23th, 1996)

•11. “Comparison of Efficiency between a Plane X-ray Polarizer Device and a Cylindrical One ”, Derosa P. and Mainardi R. 81st. AFA Meeting, Tandil-Argentina (September 16th-20th) and V SARX, Cosquín-Argentina (November 19th-23th) 1996

•10. “Germanium Detectors Efficiency Determination by Fitting a Monoparametric Model”, Delgado Martínez V., Mainardi R.T., Barrea R.A., Martínez Hidalgo C., Derosa P.A. and Marco Arbolí M., European Conference on Energy Dispersive X-Ray Spectrometry. Lisbon-Portugal. (June 23th-29th, 1996).

•9. “Absolute Thickness Determination of Thin Film by X-ray Fluorescence”, Mainardi R.T., Barrea R.A., Derosa P.A. y Bengió S., European Conference on Energy Dispersive X-Ray Spectrometry. Lisbon-Portugal. (June 23rd-29th, 1996).

•8. “X-ray Polarization by Dispersion in Curved Surfaces”, Derosa P.A. y Mainardi R., VI Annual Workshop for Users, National Lab of Synchrotron Light (LNLS). Campinas-Brazil. (November 16th-17th, 1995).

•7. “XRF Determination of Concentrations and Thicknesses in Thin Samples”, Bengió S., Derosa P., Barrea R. and Mainardi R., 80th. AFA Meeting, Bariloche-Argentina. (October 2nd-6th, 1995).

•6. “XRF through Reflection-transmission: Applications in Thin Films”, Barrea R.A., Mainardi R.T., Bengió S. and Derosa P.A., Workshop on X-Ray Fluorescence with Synchrotron Radiation, Córdoba-Argentina. (September 6th-8th, 1995).

•5. “Design of an Experiment in Polarized Beam X-ray Fluorescence by Using the Monte Carlo Method”, Derosa P.A., Mainardi R.T., Workshop on X-Ray Fluorescence with Synchrotron Radiation, Córdoba-Argentina. (September 6th-8th, 1995).

•4. “Calculations of X-ray Beam Polarization in a Sherical Surface”, Derosa P.A., Mainardi R.T., 79th. Meeting of AFA, Córdoba (October 24th-29th) and IV SARX, Punta de Tralca-Chile. (October 24th-27th) 1994

•3. “Calculations of X-ray Beam Polarization in a Spherical Surface”, Derosa P.A., Mainardi R.T., 6th International Symposium on Radiation Physics. Rabat-Morocco. (July 18th-22th, 1994).

•2. “Study of X-ray Polarization Characteristics by a B4C Cylinder”, Derosa P.A., Mainardi R.T., 78th. AFA Meeting. Rosario-Argentina. (October 2nd-6th, 1993).

•1. “Study of Crystal Misorientation in Pure Ice Polycrystals”. Derosa P.A., Neirotti J.P., Meriles C.A., Di Prinzio C.L., 75th. AFA Meeting. La Plata-Argentina. (October 8nd-11th, 1990