Symposium 2 THEORY AND COMPUTER SIMULATION OF MATERIALS CHAIRS:

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1 Symposium THEORY AND COMPUTER SIMULATION OF MATERIALS CHAIRS: Dr. Stefano Curtarolo Duke University, USA Dr. Romeo de Coss CINVESTAV Mérida Dr. Chris M. Wolverton Northwestern University, USA Dr. Marco Buongiorno Nardelli North Carolina, USA Dr. Alejandro Díaz Ortíz Max Planck Institut für Metallforschung Heisenbergstraße Dr. Edgar Martínez Guerra CINVESTAV Mérida MORNING SESSION MONDAY, AUGUST 7 ROOM: TULUM G (JW MARRIOT) Session : Molecules, clusters and superatoms Chairperson: Romeo de Coss S 9:00 9:30 INVITED TALK SUPERATOMS AND SUPERATOM BASED NANO CLUSTER AS SEMBLED MATERIALS DESIGNER NANO MATERIALS WITH PRE CISE CONTROL OVER PROPERTIES S. N. Khanna Department of Physics, Virginia Commonwealth University, Richmond, VA , USA. E mail: snkhanna@vcu.edu S 9:30 0:00 INVITED TALK LARGE CLUSTERS STUDIES WITH DENSITY FUNCTIONAL THEORY Patrizia Calaminici Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 508, A.P , México D.F , México. E mail: pcalamin@cinvestav.mx.mx S 3 0:00 0:30 INVITED TALK HIGH PRESSURE EXTENDED PHASES OF CO AND POSSIBLE IMPLICATIONS J. A. Montoya Geophysical Laboratory, Carnegie Institution of Washington, 55 Broad Branch Rd. N.W.,Washington, DC 005, USA. E mail: jmontoya@ciw.edu S 4 0:30 0:45 ELECTRONIC PROPERTIES OF PORPHYRINS INTERACTING WITH GOLD B.M. Betancourt, L.E. Sansores de México Circuito Exterior s/n, Ciudad Universitaria, México DF 0450, México. E mail: barbara@iim.unam.mx S 5 0:45 :00 CHARACTERIZATION OF METHANOL MONOHYDRATE UNDER PRES SURE: A FIRST PRINCIPLE STUDY R. E. Dávila Martínez, A. H. Romero Castro, R. Caracas Cinvestav Unidad Querétaro, Libramiento Norponiente 00, 7630, Fracc. Real de Juriquilla, Querétaro, Qro., México. Ecole Normale Supérieure de Lyon, Laboratoire de Sciences de la Terre CNRS UMR , allée d'italie, Lyon cedex 07, France. E mail: rdavila@qro.cinvestav.mx :00 :30 COFFEE BREAK :30 :30 PLENARY Session : Modelling of nanostructures Chairperson: Noboru Takeuchi S 6 :30 3:00 INVITED TALK QUANTUM MODELLING OF NANOCRYSTALS, NANOWIRES, AND NANOFILMS James R. Chelikowsky Center for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, University of Texas, Austin, TX 787 USA. E mail: jrc@ices.utexas.edu S 7 3:00 3:30 INVITED TALK MODELLING THE LOW TEMPERATURE DEFORMATION OF CARBON NANOSTRUCTURES AND GRAPHENE Shuo Chen,, Elif Ertekin, and D. C. Chrzan, Department of Materials Science and Engineering, University of California, Berkeley, CA USA. Center of Integrated Nanomechanical Systems, University of California, Berkeley, CA USA. E mail: dcchrzan@berkeley.edu S 8 3:30 4:00 INVITED TALK FRICTION AND ADHESION AT THE NANOSCALE I. Szlufarska, Y. Mo, Y. Liu Department of Materials Science & Engineering, University of Wisconsin Madison, 509 University Ave, Madison, WI , USA. E mail: izabela@engr.wisc.edu 4:00 6:00 LUNCH 6:00 8:30 AFTERNOON SESSION Session 3: Simulation of chemical reactions and crystalgrowth Chairperson: Edgar Martínez Guerra 9

2 S 9 6:00 6:30 INVITED TALK A HIERARCHICAL TRANSITION STATE FINDER A.M. Köster, J.M. del Campo Departamento de Química, CINVESTAV, Av. Instituto Politécnico Nacional 508, A.P , México D.F , México. E mail: akoster@cinvestav.mx S 0 6:30 7:00 INVITED TALK SURFACE RADICAL CHAIN REACTION REVISITED: COMPARATIVE INVESTIGATION OF STYRENE AND,4 DIMETHYL STYRENE ON HYDROGENATED Si(00) SURFACE FROM DENSITY FUNCTIONAL THEORY CALCULATIONS Noboru Takeuchi, Yosuke Kanai and Anabella Selloni 3 Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 68, Ensenada, Baja California, 800, México. Berkeley Nanosciences and Nanoengineering Institute. University of California, Berkeley, California, USA. 3 Department of Chemistry, Princeton University, Princeton, New Jersey, USA. E mail: takeuchi@cnyn.unam.mx S 7:00 7:30 INVITED TALK THIN FILM GROWTH ON QUASICRYSTALLINE SURFACES R. D. Diehl, K. Pussi, S. Curtarolo 3 Physics Department, Penn State University, University Park, PA 680, USA. Department of Mathematics and Physics, Lappeenranta University of Technology, FIN 5358 Lappeenranta, Finland. 3 Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 7708, USA. E mail: rdiehl@psu.edu S 7:30 8:00 INVITED TALK MOLECULAR DYNAMICS SIMULATIONS OF NANOSCALE CRYSTAL GROWTH IN PURE Si Tomorr Haxhimali, Dorel Buta, Mark Asta, Peter W. Voorhees, J. J. Hoyt 3 Dept.of Chemical Engineering and Materials Science, University of California, Shields Ave., Davis, CA, 9566, USA. Dept. of Materials Science and Engineering, Northwestern University, 0 Campus Dr., Evanston, IL, 6008, USA. 3 Dept. of Materials Science and Engineering, McMaster University, 80 Main Street West, Hamilton, ON, L8S 4L7, Canada. E mail: hoytj@mcmaster.ca S 3 8:00:8:30 INVITED TALK DYNAMICS OF GROWTH OF COMPLEX MOLECULAR MATERIALS Aram Amassian Materials Science and Engineering, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia. aram.amassian@kaust.edu.sa TUESDAY, AUGUST 8 ROOM: TULUM G (JW MARRIOT) MORNING SESSION Session 4: Graphene: Electronic structure and Transport Chairperson: Omar de la Peña S 4 9:00 9:30 INVITED TALK CONTROL OF GRAPHENE ELECTRONIC STRUCTURE THROUGH AD SORBATE INTERACTIONS Youjian Tang, Cheng Ing Chia, Zhaohui Huang, and V. H. Crespi Department of Physics, Penn State University. E mail: imrc.0.ipserc@spamgourmet.com S 5 9:30 0:00 INVITED TALK FIRST PRINCIPLES STUDY OF THE MECHANICAL AND ELECTRONIC PROPERTIES OF GRAPHENE UNDER UNIAXAL STRAIN Romeo de Coss, Eduardo Cifuentes Quintal, and Edgar Martínez Guerra, Department of Applied Physics, Cinvestav Mérida, Yucatán, México Facultad de Ciencias Físico Matemáticas, UANL, México. E mail: decoss@mda.cinvestav.mx S 6 0:00 0:30 INVITED TALK SEMI EMPIRICAL TIGHT BINDING CLUSTER CALCULATIONS OF GRAPHENE AND BN MATERIALS S. J. Vlaev, I. Rodríguez Vargas, R. de Coss, and E. Martínez Guerra Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calzada Solidaridad Esquina Paseo a la Bufa S/N, Zacatecas, ZAC., México. Departamento de Física Aplicada, CINVESTAV Mérida, km 6 Carretera Antigua a Progreso 9730, Cordemex, Mérida, Yucatán, México. E mail: isaac@fisica.uaz.edu.mx S 7 0:30 :00 INVITED TALK TRANSPORT AND QUANTUM SCATTERING TIMES IN GRAPHENE X. Hong, K. Zou and J. Zhu Department of Physics, The Pennsylvania State University, PA 680, USA. E mail: jzhu@phys.psu.edu :00 :30 COFFEE BREAK :30 :30 PLENARY 3 Session 5: Methods and Algorithms for Material Simulations Chairperson: Stefano Curtarolo S 8 :30 3:00 INVITED TALK THEORETICAL SPECTROSCOPY OF ORGANIC SEMICONDUCTORS Leeor Kronik Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 7600, Israel. E mail: leeor.kronik@weizmann.ac.il S 9 3:00 3:5 DFT SIMULATIONS AT MICRON SCALE AND BEYOND Gang Lu Department of Physics and Astronomy, California State University Northridge, 8 Nordhoff Street, Northridge, CA E mail: ganglu@csun.edu S 0 3:5 3:30 EQUATION OF STATE OF TANTALUM AND IRON FROM FIRST PRIN CIPLE Ljubomir Miljacic, Axel van de Walle Engineering and Applied Sciences Division, California Institute of Technology, 00 E. California Blvd. MC Pasadena, CA 95 USA. E mail: miljacic@caltech.edu 30

3 S 3:30 3:45 MOLECULAR DYNAMICS STUDIES OF FRICTION IN ALKYLSILANE AND HYDROALKYLSILANE COATED MEMS DEVICES Jose L. Rivera, Oleg A. Mazyar and Clare McCabe Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville TN , USA.E mail: S 3:45 4:00 SILK FIBER MECHANICS: MULTI SCALE MODELLING OF SPIDER SILK M Cetinkaya,, S Xiao,3, F Graeter,,3 Heidelberg University, Bioquant BQ003, Universitaet Heidelberg INF 67, 690 Heidelberg, Germany. Max Planck Institute for Metals Research, MPIMF Heisenbergstrasse, Stuttgart, Germany. 3 MPG CAS Partner Institute for Computational Biology, 30 Yueyang Lu, Shanghai 0003, China. murat.cetinkaya@bioquant.uni heidelberg.de 4:00 6:00 LUNCH 6:00 8:30 AFTERNOON SESSION Session 6: Materials for Energy Applications Chairperson: Marco Buongiorno S 3 6:00 6:30 INVITED TALK UNDERSTANDING THE MATERIAL THERMODYNAMICS OF TWO STEP SOLAR THERMOCHEMICAL WATER SPLITTING CYCLES B. Meredig and C. Wolverton Northwestern University Department of Materials Science and Engineering, Evanston, IL 6008, USA. E mail: c wolverton@northwestern.edu S 4 6:30 7:00 INVITED TALK AB INITIO MODELLING OF SOLID OXIDE FUEL CELL CATHODES D. Morgan,, Y. L. Lee, J. Kleis 3, J. Rossmeisl 3 Materials Science Program, University of Wisconsin Madison, Madison, Wisconsin 53706, USA. Department of Materials Science and Engineering, University of Wisconsin Madison, Madison, Wisconsin 53706, USA. 3 Center for Atomic scale Materials Design (CAMD), Department of Physics, Building 307, Technical University of Denmark, Denmark. E mail:ddmorgan@wisc.edu S 5 7:00 7:30 INVITED TALK PREDICTING SOLID AQUEOUS EQUILIBRIA FOR OPTIMIZED ENERGY STORAGE MATERIALS K. Persson Lawrence Berkeley National Laboratory, Cyclotron Rd, Berkeley CA, USA. E mail: kapersson@lbl.gov S 6 7:30 8:00 INVITED TALK NEW HYDROGEN STORAGE MATERIALS VIA COMPUTATION AND EXPERIMENT Donald J. Siegel, Fuel Cell and Hydrogen Storage Research, Ford Motor Company, RIC/MD 70, 0 Village Rd., Dearborn, MI 48, USA. Present address: Mechanical Engineering Department, University of Michigan, G.G. Brown Laboratory, 350 Hayward, Ann Arbor, MI 4809, USA. E mail: djsiege@umich.edu S 7 8:00 8:30 INVITED TALK INSIGHTS INTO HYDROGEN DIFFUSION IN METALS AND METAL HYDRIDES FROM FIRST PRINCIPLES CALCULATIONS David S. Sholl, Shiqiang Hao, Lymarie Semidey Flecha, Chen Ling, and Sung Gu Kang School of Chemical & Biomolecular Engineering, Georgia Institute of Technology Atlanta, GA , USA. david.scholl@chbe.gatech.edu 8:30 0:30 POSTER SESSION & COFFEE BREAK S P AB INITIO GENERATION OF AMORPHOUS SELENIUM J. Angel Reyes Retana, Ariel A. Valladares de México, Apartado Postal , Méx. D.F amorpho@gmail.com S P CHEMICAL ORDERING AND MORPHOLOGY OF AU PD NANOCLUS TERS J. A. Reyes Nava, J.L. Carrillo, J.F. Rivas Silva, L. Castañeda Aviña, and E. Valenzuela Cuerpo Académico de Energía y Sustentabilidad, Universidad Politécnica de Chiapas, Calle Eduardo J. Selvas S/N entre Manuel de J. Cancino y Enriqueta Camarillo, Col. Magisterial, C. P. 900, Tuxtla Gutiérrez, Chis., México. Instituto de Física, Benemérita Universidad Autónoma de Puebla, Apdo. Postal J 48, Puebla, Pue. 7570, México. E mail: jareyesn@upchiapas.edu.mx S P3 AB INITIO STUDY OF THE POLYCHLORINATED BIPHENYLS: CORRE LATION BEETWEN ELECTRONIC STRUCTURE AND LIPOPHILICITY C.M. Ramos Castillo, E. Martínez Guerra,, E. Cifuentes Quintal, and R. de Coss Departamento de Física aplicada, Cinvestav Mérida, A.P. 73 Cordemex 9730 Mérida, Yucatán, México. Facultad de Ciencias Físico Matemáticas, UANL, México. E mail: cramosc@mda.cinvestav.mx S P4 INFLUENCE OF Li COVERAGE ON HYDROGEN ADSORPTION ON SINGLE WALL CARBON NANOTUBES Eduardo Rangel a, Gregorio Ruiz Chavarria a,b,l. F. Magana a a Instituto de Física, Universidad Nacional Autónoma de México, Apartado. Postal 0 364, Código Postal 0000, Mexico, D. F., Mexico. b Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México Ciudad Universitaria, Código Postal 0450, México D. F. México. S P5 UNIDIMENSIONAL SILVER NANOSTRUCTURES N ALKILTHIOL: THEORETICAL ANALYSIS OF REACTIVITY M. E. Fernández García and C. E. Gutiérrez Wing Instituto Nacional de Investigaciones Nucleares. Depto. De Tecnología de Materiales. Carretera México Toluca s/n, La Marquesa, Ocoyoacac, Edo. de México C. P E mail: maria.fernandez@inin.gob.mx S P6 ADSORPTION OF CARBON DIOXIDE (CO ) NAD METHANE (CH 4 ) ON THE SURFACE OF A TITANIUM GRAPHENE SYSTEM WITH HIGH METAL COVERAGE Iván Carrillo, L. F. Magana, Eduardo Rangel 3

4 Instituto de Física, Universidad Nacional Autónoma de México, Apto.Postal 0 364, Código Postal 0000, Mexico, D. F. icarrillodiaz@yahoo.com.mx S P7 COOPER, PHOSPHORUS AND OZONE INTERACTION WITH THE C 60 0 FULLERENE SECTION IN A SILICON SUBSTRATE Alejandro Valderrama, L. F. Magana, Gregorio Ruiz Chavarria,, Eduardo Rangel Instituto de Física, Universidad Nacional Autónoma de México, Apartado. Postal 0 364, Código Postal 0000, Mexico, D. F., Mexico. Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México Ciudad Universitaria, Código Postal 0450, México D. F. México. E mail: alecvald@gmail.com S P8 FIRST PRINCIPLE CALCULATION OF THE INTERACTION OF THE SILICON SURFACE (00)c( 4) WITH FLUOR AND CHARGE DISTRIBUTION Gerardo Martínez Rugerio, Noboru Takeuchi Tan Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 68, Ensenada, B. C., 800, México. E mail: gerardo.mtz.rugerio@gmail.com S P9 THE NITRIC OXID ADSORPTION ON GOLD ATOM. A COMPARATIVE AN INITIO MRCI AND MRPT STUDIES O. Olvera Neria, E. Poulain García, V. Bertín Mardel, V.H. Uc Rosas. Area de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana Azcapotzalco, Av. San Pablo 80, Col. Reynosa Tamaulipas, México, D. F. 000, México. Departamento de Química, Universidad Autónoma Metropolitana Iztapalapa, San Rafael Atlixco 86, Col. Vicentina, México, D.F , México. E mail: oon@correo.azc.uam.mx S P0 MOLECULAR SIMULATION OF THIOL FUNCTIONALIZED CARBON NANOTUBES R. Rivera, R. Esparza, R. Pérez, E. Rubio Rosas and V. Rodríguez Lugo Centro Universitario de Vinculación, BUAP, Ciudad Universitaria, 7570, Puebla, Puebla, MÉXICO. Instituto de Ciencias Físicas, UNAM, P. O. Box 48 3, 65, Cuernavaca, Mor., México. E mail: ren_rr@hotmail.com S P (0 0 ) IDEAL SURFACE BAND STRUCTURE FOR THE SERIES OF CU BASED CHALCOPYRITES TYPE CuBIIICVI H. Tototzintle Huitle, F. Puch, J.J. Araiza and R. Baquero Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calzada Solidaridad esq. Con Paseo de la Bufa S/N, C.P , Zacatecas, Zac, México. Departamento de Física, Cinvestav del IPN, Apdo. Postal 4 740, México D.F. México. E mail:tototzintle@fisica.uaz.edu.mx S P THEORETICAL CALCULATIONS OF THE GEOMETRIC AND ELECTRON IC STRUCTURES OF CHLORAPATITE, FLUORAPATITE AND HYDROX IAPATITE Carlos Tepech C., Roxana Licona Ibarra. Dr. Antonio Flores Riveros. Instituto de Física, Benemérita Universidad Autónoma de Puebla. Apdo. Postal J 48 CP7570,Puebla, Pue. México. Facultad de Ciencias Químicas, BUAP. 4 Sur y Av. San Claudio, CU, Col.San Manuel, CP7570, Puebla, Pue. México. E mail: ctepechc@sirio.ifuap.buap.mx S P3 COMPARATIVE STUDY OF NONPROPORTIONALITY OF INORGANIC SCINTILLATORS AND ELECTRONIC BAND STRUCTURES W. Setyawan, R. M. Gaume, S. Lam, R. S. Feigelson, and S. Curtarolo Duke University, USA. Stanford University, USA. E mail: ws6@gmail.com S P4 STUDY OF THE ELECTRONIC STRUCTURE OF CERIUM ZIRCONIUM OXIGEN Ce0.5ZR0.5O Raúl F.Gastelúm Gerardo, Armando Reyes Serrato, Sergio Fuentes Moyado. Universidad Nacional Autónoma de México UNAM, Centro de Nanociencias y Nanotecnología,Km. 07, Carretera Tijuana Ensenada, Apdo. postal 68, C.P, 800, Ensenada, BC. E mail: rfgg_pa345@hotmail.com S P5 CALCULATING THE VIBRATIONAL DENSITY OF STATES OF AMORPHOUS Si0.5Ge0.5. L. M. Mejía Mendoza, R. M. Valladares Mc Nelis, Ariel A. Valladares. Instituto de Investigaciones en Materiales, UNAM, Apartado Postal , México DF 0450, México. Facultad de Ciencias, UNAM, Apartado Postal 70 54, México DF 0450, México. E mail: martin@iim.unam.mx S P6 EXCESS OF LOW FREQUENCY VIBRATIONAL MODES AND GLASS TRANSITION: A MOLECULAR DYNAMICS STUDY IN LENNARD JONES SYSTEMS AT CONSTANT PRESSURE Hugo M. Flores Ruiz, Gerardo G. Naumis Instituto de Física, Universidad Nacional Autónoma de México (UNAM), Apartado Postal 0 364, 0000, México, Distrito Federal. E mail: hugomarcelofr@gmail.com S P7 AB INITIO STUDY OF THE Eg PHONON MODE IN GRAPHENE UNDER BIAXIAL STRAIN Eduardo Cifuentes Quintal, Edgar Martínez Guerra,, and Romeo de Coss Department of Applied Physics, Cinvestav Mérida, Yucatán, México Facultad de Ciencias Físico Matemáticas, UANL, México. E mail: mcifuentes@mda.cinvestav.mx S P8 THEROTICAL SUDY OF Fe4 (Benzene) m, m 4 I. Valencia Quiroz, M. Castro DEPg, Facultad de Química, Universidad Ciudad Universitaria, Nacional Autónoma de México, México, D.F., C. P. 0450, México. E mail: israelv@correo.unam.mx S P9 STUDY OF THE COORDINATION MODES FOR Fen (Benzene) m,n=,; m n O. González Antonio, M. Castro DEPg, Facultad de Química, Ciudad Universitaria, Universidad Nacional Autónoma de México, México, D.F. E mail: freewheelin34@hotmail.com S P0 YFe 5 MAGNETIC MOMENT BEHAVIOR UNDER EXTERNAL HYDROS TATIC PRESSURE D. Lozano, J.T. Elizalde Galindo, G. Rivas Valles, S. Terrazas Porras, J. Sáenz Villela 3

5 Departamento de Ciencias Básicas Exactas, Instituto de Ingeniería y Tecnología, UniversidadAutónoma de Ciudad Juárez, Av. Del Charro #460 norte, Cd. Juárez, Chihuahua, 330, Mexico. E mail: jelizald@uacj.mx WEDNESDAY, AUGUST 9 ROOM: TULUM G (JW MARRIOT) MORNING SESSION Session 7: New Methods for Modelling Alloys Chairperson: Chris Wolverton S 8 9:00 9:30 INVITED TALK THE PREDICTION OF CRYSTAL STRUCTURE BY COMBINING MA CHINE LEARNING KNOWLEDGE METHODS WITH FIRST PRINCIPLE ENERGY METHODS G. Ceder Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA. E mail: gceder@mit.edu S 9 9:30 0:00 INVITED TALK CHASING EXOTIC BINARY ALLOY COMPOUNDS: THE NECESSARY SYNERGY OF CLUSTER EXPANSION AND HIGH THROUGHPUT ME THODS Stefano Curtarolo, Gus L.W. Hart, Ohad Levy + Dept. Mech. Eng. and Materials Science and Dept of Physics, Duke University, Durham, NC Department of Physics and Astronomy, Brigham Young University, Provo UT On leave from the Department of Physics, NRCN, P.O.Box 900, Beer Sheva, Israel. E mail: stefano@duke.edu S 30 0:00 0:30 INVITED TALK HIGH THROUGHPUT AND CLUSTER EXPANSION SEARCH FOR NEW MAGNESIUM ALLOYS: EXAMPLE OF Li Mg Gus L.W. Hart, Richard Taylor and Stefano Curtarolo Brigham Young University Dept. Mech. Eng. and Materials Science and Dept of Physics, Duke University, Durham, NC E mail: gus.hart@gmail.com S 3 0:30 :00 INVITED TALK MATERIALS CARTOGRAPHY IN HCP CRYSTALS: ELASTIC INTERAC TIONS Alejandro Díaz Ortiz Max Planck Institute for Metals Research, Heisenbergstrasse 3, D 7069 Stuttgart, Germany, EU. E mail: ado@mf.mpg.de :00 :30 COFFEE BREAK :30 :30 PLENARY 4 Session 8: Thermodynamic and mechanical properties of materials Chairperson: Alejandro Díaz S 3 :30 3:00 INVITED TALK FIRST PRINCIPLES CALCULATIONS OF FREE ENERGIES OF UNSTABLE PHASES Vidvuds Ozolins Department of Materials Science and Engineering, University of California, Los Angeles, California, , USA. E mail:vidvuds@ucla.edu S 33 3:00 3:30 INVITED TALK THE ACCURACY OF FIRST PRINCIPLE METHODS IN PREDICTING THERMODYNAMIC PROPERTIES OF METALS T. Hickel, B. Grabowski, F, Körmann, A. Dick, J. Neugebauer Max Planck Institut für Eisenforschung GmbH, Max Planck Str., 4037 Düsseldorf, Germany. E mail: hickel@mpie.de S 34 3:30 4:00 INVITED TALK THE HAMMON POSTULATE IN THE STUDY OF MECHANICAL BEHA VIOR M. E. Eberhart, T. E. Jones Molecular Theory Group,Department of Chemistry and Geochemistry, Colorado School of Mines, Golden CO., 8040, USA. E mail: meberhar@mines.edu 4:00 6:00 LUNCH 6:00 8:30 AFTERNOON SESSION Session 9: Simulation of Nanodevices Chairperson: Vincent Crespi S 35 6:00 6:30 INVITED TALK FIRST PRINCIPLES CALCULATIONS OF CHARGE MOBILITY AND HEAT TRANSPORT: A PRACTICAL TOOL SET FOR THE EFFICIENT DESIGN OF NOVEL MATERIALS AND DEVICES FOR NANOELECTRONIC AP PLICATIONS Marco Buongiorno Nardelli Department of Physics, North Carolina State University, PO box 758, Raleigh, NC E mail: mbnardelli@ncsu.edu S 36 6:30 7:00 INVITED TALK MULTISCALE SIMULATIONS AND DESIGN OF NANO MATERIALS AND NANODEVICES J. Bernholc,, W. Lu,, F. Ribeiro, K. Saha, J. Jiang, V. Ranjan, L. Yu, V. Meunier, and M. Buongiorno Nardelli, North Carolina State University, Raleigh, NC , USA. Oak Ridge National Laboratories, Oak Ridge, TN 3783, USA. bernholc@ncsu.edu S 37 7:00 7:30 INVITED TALK THEORETICAL NANOSCIENCE AND COMPUTATIONAL MODELLING AT LENGTH SCALES RELEVANT TO EXPERIMENT Vincent Meunier Center for Nanophase Materials Science and Computer Science and Mathematics DIvision, Oak Ridge Nacional Laboratory, Bethel Valley Road, Oak Ridge, TN m, USA. E mail: meunierv@ornl.gov S 38 7:30 8:00 INVITED TALK NON EQUILIBRIUM ELECTRON TRANSPORT IN DRY DNA C. D. Pemmarju, I. Rungger, A. Rocha and S. Sanvito School of Physics and CRANN, Trinity College, Dublin, Ireland. 33

6 E mail: S 39 8:00 8:30 INVITED TALK AUGER RECOMBINATION RATES IN NITRIDES FROM FIRST PRIN CIPLES Patrick Rinke, Kris T. Delaney, Chris G. Van de Walle University of California at Santa Barbara, CA 9306, USA. E mail: rinke@mrl.ucsb.edu 8:30 0:30 POSTER SESSION & COFFEE BREAK S P DETERMINATION OF THE GROUND STATE OF THE Al Si Sr SYSTEM BY FIRST PRINCIPLES CALCULATIONS A. Garay, L.G. Trapaga, R. Arroyave CINVESTAV Unidad Queretaro, Libramiento Norponiente #000, fracc. Real de Juriquilla. C.P Santiago de Querétaro, Qro., México. Texas A&M univercity, Mechanical Engineering Material División.9 Engineering/Physics Bldg Department of Mechanical Engineering Texas A& M University College Station, TX , USA. agaray@qro.cinvestav.mx S P MOLECULAR DYNAMICS AB INITIO STUDY OF LIQUID Al 4.8 at.% Si J. A. Díaz Celaya, A. A. Valladares de México, Departamento de Materia Condensada, Ciudad Universitaria, México D.F. Coyoacán, 0450, MEXICO, Apartado Postal E mail: celaya@iim.unam.mx S P3 A NANO SYRINGE FOR THE TRANSPORT OF THIN WATER FILL ACROSS CARBON NANOTUBES MEMBRANES Jose L. Rivera, Francis W. Starr Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville TN , USA. Physics Department, Wesleyan University,Middletown, CT, 06457, USA. E mail: jose.rivera@vanderbilt.edu S P4 LOW ENERGY ELECTRON DIFFRACTION STUDIES OF THE STRUC TURES OF FULLERENES ON CLOSE PACKED METAL SURFACES H. I. Li, H. Shin, K. Pussi, L. W. Bruch, R. D. Diehl Physics Department, Penn State University, University Park, PA 680, USA. Department of Mathematics and Physics, Lappeenranta University of Technology, FIN 5358Lappeenranta, Finland. E mail: rdiehl@psu.edu S P5 BIOMOLECULAR STORAGE CAPACITIES OF CNT's: INSIGHTS FROM DFT Aned de Leon, Alvaro Posada Amarillas and Abraham F. Jalbout Departamento de Investigacion en Fisica (DIFUS), Universidad de Sonora, Hermosillo, Sonora E mail: drajabout@hotmail.com S P6 NANOTUBES AS FREE RADICAL SPONGES IN DNA: A THEORETICAL PROPOSAL Aned de Leon, Alvaro Posada Amarillas and Abraham F. Jalbout Departamento de Investigación en Física, Universidad de Sonora, Hermosillo, Sonora. E mail: drajabout@hotmail.com S P7 INVITED TALK CALCULATED I V CURVES FOR OLIGOANILINES AND F OPE (FLUORO OLIGO PHENYLENE ETHYNYLENE) USING NON EQUILIBRIUM GREEN FUNCTION FORMALISM (NEGF AND DFT) L. Serrato, M. Gallo, M.T. Romero y D. Glossman Mitnik 3 Facultad de Ciencias Químicas, Universidad Autónoma de Coahuila, Blvd. Venustiano Carranza s/n. Saltillo, Coahuila, México. C.P.500 Facultad de Ciencias Físico Matemáticas, Universidad Autónoma de Coahuila, Conjunto Universitario Camporredondo, Edificio "D". C.P. 5000, Saltillo, Coahuila. 3 Centro de Investigación en Materiales Avanzados, S.C., Miguel de Cervantes 0, Complejo Industrial Chihuahua, Chihuahua México 309. E mail: lserrato@uadec.edu.mx S P8 THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE IN ORGANIC MOLECULES AND THE APPLICATIONS IN PHOTOVOLTAIC DEVICES R. M. Gutiérrez Pérez, N. Flores Holguín, N. Sánchez Bojorge, D. Glossman Mitnik, L..M. Rodríguez Valdez. Facultad de Ciencias Químicas. Universidad Autónoma de Chihuahua. Nuevo Campus Universitario. Apartado Postal 54 C, Chihuahua, Chih. C. P. 35 México. PRINATEC Programa Institucional de Nanotecnología CIMAV, S. C. Miguel de Cervantes 0. Complejo Industrial Chihuahua, Chihuahua, Chih. C. P México. E mail:lmrodrig@uach.mx S P9 THIAIAZOLES AS ORGANIC PHOTOVOLTAIC MATERIALS: A THEO RETICAL PROPERTIES STUDY N. Sánchez Bojorge, L.M. Rodríguez Valdez, D. Glossman Mitnik and N. Flores Holguín NANOCOSMOS Group and PRINATEC, Centro de Investigación en Materiales Avanzados, S.C. Chihuahua, Chih., Miguel de Cervantes 0 Complejo Industrial Chihuahua,C.P. 309, México. Facultad de Ciencias Químicas, Universidad Autónoma de Chihuahua, Chih C.P. 3000, México. E mail: norma.flores@cimav.edu.mx S P30 SIMULATION AND STUDY OF THE INFLUENCE OF THE BUFFER IN TRINSIC LAYER, BACK SURFACE FIELD, DENSITY OF INTERFACE DEFECT AND RESISTIVITY OF P TYPE SILICON SUBSTRATE ON THE HIT (HETEROJUNCTION WITH INTRINSIC THIN LAYER) SOLAR CELL J. Heo, V. Ai, H. Choi, Y. Kim, N. Lakshminarayan, J. Yi School of Information and Communication Engineering, Sungkyunkwan University, 300. Chungchun dong, Jangan Gu, Suwon City, Kyunggi Do, , Republic of Korea. Department of Physics, Madras Christian College, Chennai , India. fbc@korea.com S P3 NONLINEAR PULSE PROPAGATION THROUGH A SEMICONDUCTOR PERIODIC STACK A. K. Hafiz Department of Physics, Jamia Millia Islamia, New Delhi 005, INDIA E mail: akhafiz.ph@jmi.ac.in S P3 ON THE POSSIBLE LIGAND POINTS ON MAYE BLUE M. Contreras, J. Orozco Laboratorio de Supercómputo, Facultad de Ciencias, Universidad Autónoma del Estado de México, Instituto Literario 00, Col. Centro, C.P Toluca, México. E mail: jov@uaemex.mx 34

7 S P33 STUDY OF ABSORPTION AND REFRACTIVE INDEX GRATINGS ON THE BEAM COUPLING IN BTO EMPLOYING A VECTOR APPROACH M.A. González Trujillo, 3, I. Casar, J. Murillo 3, R. Farías 3 ESCOM IPN, UPALM, Zacatenco, México D.F., Instituto de Física, Universidad Nacional Autónoma de México, México D.F Centro de Investigación en Materiales Avanzados S. C., México. E mail: mgonzalezt@ipn.mx. S P34 PREDICTION OF CRITICAL POINTS IN TERNARY MIXTURES OF AL KANES + WATER J. Barajas Fernández, M.A. Olán Acosta, L.L. Díaz Flores, J.G.F. Rivera Trejo, Y.E. Hernández Cardeño, E.D. Bolaina Lorenzo División Académica de Ingeniería y Arquitectura. Universidad Juárez Autónoma de Tabasco. Km. Carr. Cunduacán Jalpa de Mendez. Col. La Esmeralda, 8669.Tabasco, México. E mail: juan.barajas@daia.ujat.mx S P35 SIMULACIÓN DE FRACTURA EN MATERIALES FRÁGILES A LA ESCALA NANOMÉTRICA J. Aldaco, M. Hinojosa Facultad de Ingeniería Mecánica y Eléctrica, Universidad Autónoma de Nuevo León, Av. Universidad s/n. Ciudad Universitaria, San Nicolás de los Garza, Nuevo León, México. Doctorado en Ingeniería de Materiales, Facultad de Ingeniería Mecánica y Eléctrica, Universidad Autónoma de Nuevo León, Av. Universidad s/n. Ciudad Universitaria, San Nicolás de los Garza,Nuevo León, México. E mail: jaldaco@gama.fime.uanl.mx S P36 SURROGATE MODELLING OF WATER UPTAKE FOR BIODEGRADABLE POLYMERS L. M. Valenzuela, D. Knight, J. Kohn 3 Department of Chemical and Bioprocess Engineering, Pontificia Universidad Católica de Chile,Vicuña Mackenna 4860, Macul, Santiago, Chile. Department of Mechanical and AerospaceEngineering, Rutgers, The State University of New Jersey, 98 Brett Road, Piscataway, NJ 08854,USA. 3 New Jersey Center for Biomaterials, Rutgers, The State University of New Jersey, 45 Bevier Road, Piscataway, NJ 08854, USA. E mail: lvalenzr@ing.puc.cl S P37 MODELLING OO LASER CO SURFACE TREATMENT OF ASTM F75 COBALT BASE ALLOY F. Cepeda Rodríguez, J. L. Acevedo Davila, M.A.L. Hernández Rodriguez, L.E. Ramírez Vidaurri 3, Y. Cepeda Rodríguez 3. Corporación Mexicana De Investigación En Materiales S.A. de C.V., Calle Ciencia y Tecnología. No. 790 Col. Saltillo 400 Apdo. Postal No. 49. Saltillo, Coahuila, México. Facultad de Ingeniería Mecánica y Eléctrica, Universidad Autónoma de Nuevo León, Av. Universidad S/N,San Nicolás de los Garza, Nuevo León, México. 3 Instituto Tecnológico De Saltillo, V. Carranza #400 Col. Tecnológico C.P. 580 Saltillo, Coahuila, México. E mail: fcocepeda@comimsa.com S P38 THEORETICAL ANALISYS OF THE DISFUNCIONALES PROCESSES OF ELECTRIC GENERATORS A.Cueto Hernández, L.A. García Serrano, R. Radillo Ruiz, J.M. Hernández Enriquez Universidad Autónoma Metropolitana Azcapotzalco. Av. San Pablo 80, Col. Reynosa, C.P.000, México, D.F. México. Instituto Politécnico Nacional, UPALM Zacatenco. Edif. 8, México,07738, D.F. México. E mail: arch@correo.azc.uam.mx S P39 HEAT TRANSFER STUDY IN TOOL STEEL AISI H3 DURING THERMAL FATIGUE TESTS M.A. Quiñones Salinas, R.D. Mercado Solís, M. Hernández Rodríguez, A. Juárez Hernández Facultad de Ingeniería Mecánica y Eléctrica, Universidad Autónoma de Nuevo León, Av. Universidad S/N, Cd. Universitaria, San Nicolás de los Garza, Nuevo León, C.P México. E mail:maqs73@hotmail.com THURSDAY, AUGUST 0 ROOM: TULUM G (JW MARRIOT) MORNING SESSION Session 0: Simulation of Magnetic Materials Chairperson: Oracio Navarro S 40 9:00 9:30 INVITED TALK MAGNETISM BASED ON P ORBITALS P. Boguslawski,, O. Volnianska Institute of Physics, Polish Academy od Sciences, al. Lotnikow 3/46, Warsaw, University of Bydgoszcz, ul. Chodkiewicza 30, Bydgoszcz, Poland. E mail: bogus@ifpan.edu.pl S 4 9:30 0:00 INVITED TALK FERROMAGNETISM IN MgO x N x : DENSITY FUNCTIONAL CALCU LATIONS M.Ležaić, Ph. Mavropoulos and S. Blügel Institut für Festkörperforschung, Forschungszentrum Jülich, Leo Brandtstr, 545 Jülich, Germany. E mail: m.lezaic@fz juelich.de S 4 0:00 0:30 INVITED TALK DENSITY FUNCTIONAL STUDY OF THE HALF METALLIC FERROMAG NETISM IN Co BASED HEUSLER ALLOYS Co MSn (M = Ti, Zr, Hf) USING LSDA and GGA Aaron Aguayo, Gabriel Murrieta Facultad de Matemáticas, Universidad Autónoma de Yucatán, Mérida, Yucatán, México. E mail: aguayo@uady.mx S 43 0:30 :00 INVITED TALK AB INITIO CALCULATIONS ON MIXING AND MAGNETISM IN SUR FACE ALLOYS Shobhana Narasimhan, Madhura Marathe and Mighfar Imam Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore , India. E mail: shobhana@jncasr.ac.in :00 :30 COFFEE BREAK :30 :30 PLENARY 5 35

8 Session : Complex Materials Chairperson: Rafael Baquero S 44 :30 3:00 INVITED TALK RARE EARTS TO PNICTIDES: RECENT THEORY/COMPUTATIONAL INSIGHTS B. N. Harmon, Y. Lee, S. E. Hahn Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, IA, 500, USA. E mail: harmon@ameslab.gov S 45 3:00 3:30 INVITED TALK X RAY ABSORPTION IN IRON ARSENIDE RARE EARTH OXIDES: THEORY AND EXPERIMENT J. Mustre de León a, A. Bianconi b, N. Saini b, J. Lezama Pacheco a a Departamento de Física Aplicada, Cinvestav Mérida, Mérida, México. b Dipartimento di Fisica, Universita` di Roma La Sapienza P.le Aldo Moro 4, 0085 Roma, Italy. E mail: mustre@mda.cinvestav.mx S 46 3:30 4:00 INVITED TALK FIRST PRINCIPLE STUDY OF THE ELECTRONIC STRUCTURE AND PHONON PROPERTIES ON MANGANITES O. De la Peña Seaman, R. Heid, and K. P. Bohnen. Forschungszentrum Karlsruhe, Institut für Festkörperphysik, P.O. Box 3640, D 760 Karlsruhe, Germany. E mail: seaman@ifp.fzk.de 4:00 6:00 LUNCH 6:00 8:30 AFTERNOON SESSION Session : Electronic correlation and superconductivity Chairperson: José Mustre de León S 47 6:00 6:30 INVITED TALK EXTENDED LDA+U+V APPROACH FOR COVALENTLY BONDED SYS TEMS Vivaldo Leiria Campo, Jr. and Matteo Cococcioni Departamento de Fisica, Universidade Federal de Sao Carlos, , Sao Carlos, Brazil. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455, USA. E mail: matteo@umn.edu S 48 6:30 7:00 INVITED TALK ELECTRONIC CORRELATIONS AND DISORDER IN FeMo DOUBLE PEROVSKITE COMPOUNDS O. Navarro and M. Avignon de México, Apartado Postal , 0450 México D.F., México. Institut Néel, CNRS and Université Joseph Fourier, BP 66, 3804 Grenoble Cedex 9, France. E mail: michel.avignon@grenoble.cnrs.fr S 49 7:00 7:30 INVITED TALK MAGNETIC SUSCEPTIBILITY IN THE ONE DIMENSIONAL DOUBLE AND SUPER EXCHANGE MODEL O. Navarro, E. Vallejo, J.R. Suárez and M. Avignon de México, Apartado Postal , 0450 México D.F., México. Institut Néel, CNRS and Université Joseph Fourier, BP 66, 3804 Grenoble Cedex 9, France. E mail: navarro@unam.mx S 50 7:30 8:00 INVITED TALK SUPERCONDUCTOR SEMICONDUCTOR INTERFACES Rafael Baquero Departamento de Física, CINVESTAV, Av. Instituto Politécnico Nacional 508, A.P , México D.F , México. E mail: rbaquero@fis.cinvestav.mx S 5 8:00 8:5 CaLi AT HIGH PRESSURE: CRYSTALLOGRAPHY, ELECTRONIC STRUCTURE, PHONONS AND SUPERCONDUCTIVITY Y. Xie,, A. Oganov, and Y.M. Ma National Lab of Superhard Materials, Jilin University, Changchun 300, China. Department of Geosciences, 55 Earth and Space Sciences (ESS), Stony Brook University, Stony Brook, NY , USA. E mail: yu.xie@mat.ethz.ch 8:5 8:30 FINAL REMARKS 36