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02. Theory and Computer Simulation of Materials

No
Date
Time
Room
ID
Presentation
Presenting Author
Abstract Title
1.
Monday, August 17, 2009
09:00:00
Tulum G (JW)
S2-01
Invited Talk
Khanna, Shiv N.
SUPERATOMS AND SUPERATOM BASED NANO CLUSTER-ASSEMBLED MATERIALS DESIGNER NANO-MATERIALS WITH PRECISE CONTROL OVER PROPERTIES
2.
Monday, August 17, 2009
09:30:00
Tulum G (JW)
S2-02
Invited Talk
Patrizia, Calaminici
STUDIES OF LARGE CLUSTERS WITH DENSITY FUNCTIONAL THEORY
3.
Monday, August 17, 2009
10:00:00
Tulum G (JW)
S2-03
Invited Talk
Montoya Martinez, Javier Antonio
HIGH PRESSURE EXTENDED PHASES OF CO2 AND POSSIBLE IMPLICATIONS
4.
Monday, August 17, 2009
10:30:00
Tulum G (JW)
S2-04
Talk
Betancourt, Bárbara
ELECTRONIC PROPERTIES OF PORPHYRINS INTERACTING WITH GOLD
5.
Monday, August 17, 2009
10:45:00
Tulum G (JW)
S2-05
Talk
Dávila Martínez, Rosa Elena
CHARACTERIZATION OF METHANOL MONOHYDRATE UNDER PRESSURE: A FIRST PRINCIPLES STUDY
6.
Monday, August 17, 2009
12:30:00
Tulum G (JW)
S2-06
Invited Talk
Chelikowsky, James
QUANTUM MODELING OF NANOCRYSTALS, NANOWIRES, AND NANOFILMS
7.
Monday, August 17, 2009
13:00:00
Tulum G (JW)
S2-07
Invited Talk
Chrzan, Daryl
MODELING THE LOW TEMPERATURE DEFORMATION OF CARBON NANOSTRUCTURES AND GRAPHENE
8.
Monday, August 17, 2009
13:30:00
Tulum G (JW)
S2-08
Invited Talk
Szlufarska, Izabela
FRICTION AND ADHESION AT THE NANOSCALE
9.
Monday, August 17, 2009
16:00:00
Tulum G (JW)
S2-09
Invited Talk
Koster, Andreas
A HIERARCHICAL TRANSITION STATE FINDER
10.
Monday, August 17, 2009
16:30:00
Tulum G (JW)
S2-10
Invited Talk
Takeuchi, Noboru
SURFACE RADICAL CHAIN REACTION REVISITED: COMPARATIVE INVESTIGATION OF STYRENE AND 2,4-DIMETHYL-STYRENE ON HYDROGENATED Si(001) SURFACE FROM DENSITY FUNCTIONAL THEORY CALCULATIONS
11.
Monday, August 17, 2009
17:00:00
Tulum G (JW)
S2-11
Invited Talk
Diehl, Renee D.
THIN FILM GROWTH ON QUASICRYSTALLINE SURFACES
12.
Monday, August 17, 2009
17:30:00
Tulum G (JW)
S2-12
Invited Talk
Hoyt, Jeffrey J.
MOLECULAR DYNAMICS SIMULATIONS OF NANOSCALE CRYSTAL GROWTH IN PURE Si
13.
Monday, August 17, 2009
18:00:00
Tulum G (JW)
S2-13
Invited Talk
Amassian, Aram
DYNAMICS OF GROWTH OF COMPLEX MOLECULAR MATERIALS
14.
Tuesday, August 18, 2009
09:00:00
Tulum G (JW)
S2-14
Invited Talk
Crespi, Vincent
CONTROL OF GRAPHENE ELECTRONIC STRUCTURE THROUGH ADSORBATE INTERACTIONS
15.
Tuesday, August 18, 2009
09:30:00
Tulum G (JW)
S2-15
Invited Talk
de Coss, Romeo
FIRST-PRINCIPLES STUDY OF THE MECHANICAL AND ELECTRONIC PROPERTIES OF GRAPHENE UNDER UNIAXAL STRAIN
16.
Tuesday, August 18, 2009
10:00:00
Tulum G (JW)
S2-16
Invited Talk
Rodríguez Vargas, Isaac
SEMI-EMPIRICAL TIGHT-BINDING CLUSTER CALCULATIONS OF GRAPHENE AND BN MATERIALS S
17.
Tuesday, August 18, 2009
10:30:00
Tulum G (JW)
S2-17
Invited Talk
Zhu, Jun
TRANSPORT AND QUANTUM SCATTERING TIMES IN GRAPHENE
18.
Tuesday, August 18, 2009
12:30:00
Tulum G (JW)
S2-18
Invited Talk
Kronik, Leeor
THEORETICAL SPECTROSCOPY OF ORGANIC SEMICONDUCTORS
19.
Tuesday, August 18, 2009
13:00:00
Tulum G (JW)
S2-19
Talk
Lu, Gang
DFT SIMULATIONS AT MICRON SCALE AND BEYOND
20.
Tuesday, August 18, 2009
13:15:00
Tulum G (JW)
S2-20
Talk
Miljacic, Ljubomir
EQUATION OF STATE OF TANTALUM AND IRON FROM FIRST PRINCIPLES
21.
Tuesday, August 18, 2009
13:30:00
Tulum G (JW)
S2-21
Talk
Rivera, Jose Luis
MOLECULAR DYNAMICS STUDIES OF FRICTION IN ALKYLSILANE AND HYDROALKYLSILANE COATED MEMS DEVICES
22.
Tuesday, August 18, 2009
13:45:00
Tulum G (JW)
S2-22
Talk
Cetinkaya, Murat
SILK FIBER MECHANICS: MULTI-SCALE MODELING OF SPIDER SILK
23.
Tuesday, August 18, 2009
16:00:00
Tulum G (JW)
S2-23
Invited Talk
Wolverton, Chris
UNDERSTANDING THE MATERIAL THERMODYNAMICS OF TWO-STEP SOLAR THERMOCHEMICAL WATER-SPLITTING CYCLES
24.
Tuesday, August 18, 2009
16:30:00
Tulum G (JW)
S2-24
Invited Talk
Morgan, Dane
AB-INITIO MODELING OF SOLID OXIDE FUEL CELL CATHODES
25.
Tuesday, August 18, 2009
17:00:00
Tulum G (JW)
S2-25
Invited Talk
Persson, Kristin Aslaug
PREDICTING SOLID - AQUEOUS EQUILBRIA FOR OPTIMIZED ENERGY STORAGE MATERIALS
26.
Tuesday, August 18, 2009
17:30:00
Tulum G (JW)
S2-26
Invited Talk
Siegel, Donald
NEW HYDROGEN STORAGE MATERIALS VIA COMPUTATION AND EXPERIMENT
27.
Tuesday, August 18, 2009
18:00:00
Tulum G (JW)
S2-27
Invited Talk
Sholl, David
INSIGHTS INTO HYDROGEN DIFFUSION IN METALS AND METAL HYDRIDES FROM FIRST-PRINCIPLES CALCULATIONS
28.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P01
Poster Presentation
Reyes Retana, José Ángel
AB INITIO GENERATION OF AMORPHOUS SELENIUM
29.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P02
Poster Presentation
Reyes Nava, Juan Andrés
CHEMICAL ORDERING AND MORPHOLOGY OF Au-Pd NANOCLUSTERS
30.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P03
Poster Presentation
Ramos Castillo, Carlos
AB-INITIO STUDY OF THE POLYCHLORINATED BIPHENYLS: CORRELATION BEETWEN ELECTRONIC STRUCTURE AND LIPOPHILICITY
31.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P04
Poster Presentation
Rangel, Eduardo
INFLUENCE OF Li COVERAGE ON HYDROGEN ADSORPTION ON SINGLE WALL CARBON NANOTUBES
32.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P05
Poster Presentation
Fernández García, María Eufemia
UNIDIMENSIONAL SILVER NANOSTRUCTURES N-ALKILTHIOL: THEORETICAL ANALYSIS OF REACTIVITY
33.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P06
Poster Presentation
Carrillo, Iván
ADSORPTION OF CARBON DIOXIDE (CO2) AND METHANE (CH4) ON THE SURFACE OF A TITANIUM-GRAPHENE SYSTEM WITH HIGH METAL COVERAGE
34.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P07
Poster Presentation
Valderrama Zaldivar, Alejandro
COPPER, PHOSPHORUS AND OZONE INTERACTION WITH THE C60-20 FULLERENE SECTION IN a SILICON SUBSTRATE
35.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P08
Poster Presentation
Martínez Rugerio, Gerardo
FIRST PRINCIPLE CALCULATION OF THE INTERACTION OF THE SILICON SURFACE (001)c(2X4) WITH FLUOR AND CHARGE DISTRIBUTION
36.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P09
Poster Presentation
Olvera, Oscar
THE NITRIC OXID ADSORPTION ON GOLD ATOM. A COMPARATIVE AB INITIO MRCI AND MRPT2 STUDIES
37.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P10
Poster Presentation
Rivera, Rene
MOLECULAR SIMULATION OF THIOL-FUNCTIONALIZED CARBON NANOTUBES
38.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P11
Poster Presentation
Tototzintle, Hugo
(0 0 1) IDEAL-SURFACE BAND STRUCTURE FOR THE SERIES OF Cu-BASED CHALCOPYRITES TYPE CuBIIICVI2
39.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P12
Poster Presentation
Tepech Carrillo, Carlos
THEORETICAL CALCULATIONS OF THE GEOMETRIC AND ELECTRONIC STRUCTURES OF CHLORAPATITE, FLUORAPATITE AND HYDROXYAPATITE
40.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P13
Poster Presentation
Setyawan, Wahyu
COMPARATIVE STUDY OF NONPROPORTIONALITY OF INORGANIC SCINTILLATORS AND ELECTRONIC BAND STRUCTURES
41.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P14
Poster Presentation
Gastelúm Gerardo, Raúl Fabián
STUDY OF THE ELECTRONIC STRUCTURE OF CERIUM-ZIRCONIUM-OXIGEN Ce0.5ZR0.5O2
42.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P15
Poster Presentation
Mejia Mendoza, Luis Martin
CALCULATING THE VIBRATIONAL DENSITY OF STATES OF AMORPHOUS Si0.5Ge0.5
43.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P16
Poster Presentation
Flores Ruiz, Hugo Marcelo
EXCESS OF LOW FREQUENCY VIBRATIONAL MODES AND GLASS TRANSITION: A MOLECULAR DYNAMICS STUDY IN LENNARD-JONES SYSTEMS AT CONSTANT PRESSURE
44.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P17
Poster Presentation
Cifuentes Quintal, Miguel Eduardo
AB-INITIO STUDY OF THE E2g PHONON MODE IN GRAPHENE UNDER BIAXIAL STRAIN
45.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P18
Poster Presentation
Valencia Quiroz, Israel
THEORETICAL STUDY OF Fe4-(Benzene)m, m ≤ 4
46.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P19
Poster Presentation
Gonzalez Antonio, Oscar
STUDY OF THE COORDINATION MODES FOR Fen-(Benzene)m, n = 1, 2; m ≤ n
47.
Tuesday, August 18, 2009
18:30:00
Terrace
S2-P20
Poster Presentation
Elizalde Galindo, Jose Trinidad
YFe5 MAGNETIC MOMENT BEHAVIOR UNDER EXTERNAL HYDROSTATIC PRESSURE
48.
Wednesday, August 19, 2009
09:00:00
Tulum G (JW)
S2-28
Invited Talk
Gerbrand, Ceder
THE PREDICTION OF CRYSTAL STRUCTURE BY COMBINING MACHINE LEARNING KNOWLEDGE METHODS WITH FIRST PRINCIPLES ENERGY METHODS
49.
Wednesday, August 19, 2009
09:30:00
Tulum G (JW)
S2-29
Invited Talk
Curtarolo, Stefano
CHASING EXOTIC BINARY ALLOY COMPOUNDS: THE NECESSARY SYNERGY OF CLUSTER EXPANSION AND HIGH-THROUGHPUT METHODS
50.
Wednesday, August 19, 2009
10:00:00
Tulum G (JW)
S2-30
Invited Talk
Hart, Gus L. W.
HIGH-THROUGHPUT AND CLUSTER EXPANSION SEARCH FOR NEW MAGNESIUM ALLOYS: EXAMPLE OF Li-Mg
51.
Wednesday, August 19, 2009
10:30:00
Tulum G (JW)
S2-31
Invited Talk
Diaz Ortiz, Alejandro
MATERIALS CARTOGRAPHY IN HCP CRYSTALS: ELASTIC INTERACTIONS
52.
Wednesday, August 19, 2009
12:30:00
Tulum G (JW)
S2-32
Invited Talk
Ozolins, Vidvuds
FIRST-PRINCIPLES CALCULATIONS OF FREE ENERGIES OF UNSTABLE PHASES
53.
Wednesday, August 19, 2009
13:00:00
Tulum G (JW)
S2-33
Invited Talk
Hickel, Tilmann
THE ACCURACY OF FIRST PRINCIPLES METHODS IN PREDICTING THERMODYNAMIC PROPERTIES OF METALS
54.
Wednesday, August 19, 2009
13:30:00
Tulum G (JW)
S2-34
Invited Talk
Eberhart, M. E.
THE HAMMOND POSTULATE IN THE THEORY OF MECHANICAL BEHAVIOR
55.
Wednesday, August 19, 2009
16:00:00
Tulum G (JW)
S2-35
Invited Talk
Buongiorno Nardelli, Marco
FIRST PRINCIPLES CALCULATIONS OF CHARGE MOBILITY AND HEAT TRANSPORT: A PRACTICAL TOOL-SET FOR THE EFFICIENT DESIGN OF NOVEL MATERIALS AND DEVICES FOR NANOELECTRONIC APPLICATIONS
56.
Wednesday, August 19, 2009
16:30:00
Tulum G (JW)
S2-36
Invited Talk
Bernholc, Jerry
MULTISCALE SIMULATIONS AND DESIGN OF NANO MATERIALS AND DEVICES
57.
Wednesday, August 19, 2009
17:00:00
Tulum G (JW)
S2-37
Invited Talk
Meunier, Vincent
THEORETICAL NANOSCIENCE AND COMPUTATIONAL MODELLING AT LENGTH-SCALES RELEVANT TO EXPERIMENT
58.
Wednesday, August 19, 2009
17:30:00
Tulum G (JW)
S2-38
Invited Talk
Pemmaraju, Sri Chaitanya Das
NON-EQUILIBRIUM ELECTRON TRANSPORT IN DRY DNA
59.
Wednesday, August 19, 2009
18:00:00
Tulum G (JW)
S2-39
Invited Talk
Rinke, Patrick
AUGER RECOMBINATION RATES IN NITRIDES FROM FIRST PRINCIPLES
60.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P21
Poster Presentation
Garay, Andres
DETERMINATION OF THE GROUND STATE OF THE Al-Si-Sr SYSTEM BY FIRST-PRINCIPLES CALCULATIONS
61.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P22
Poster Presentation
Díaz Celaya, Juan Andrés
MOLECULAR DYNAMICS-AB INITIO STUDY OF LIQUID Al –4.8 at.% Si
62.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P23
Poster Presentation
Rivera, Jose Luis
A NANO-SYRINGE FOR THE TRANSPORT OF THIN WATER FILMS ACROSS CARBON NANOTUBE MEMBRANES
63.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P24
Poster Presentation
Diehl, Renee D.
LOW-ENERGY ELECTRON DIFFRACTION STUDIES OF THE STRUCTURES OF FULLERENES ON CLOSE-PACKED METAL SURFACES
64.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P25
Poster Presentation
Jalbout, Abraham Fouad
BIOMOLECULAR STORAGE CAPACITIES OF CNTS: INSIGHTS FROM DFT
65.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P26
Poster Presentation
Jalbout, Abraham Fouad
NANOTUBES AS FREE RADICAL “SPONGES” IN DNA: A THEORETICAL PROPOSAL
66.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P27
Poster Presentation
Serrato Villegas, Lilia Eugenia
CALCULATED I-V CURVES FOR OLIGOANILINES AND F-OPE (FLUORO OLIGO(PHENYLENE ETHYNYLENE) USING NON-EQUILIBRIUM GREENS FUNCTION FORMALISM (NEGF) and DFT
67.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P28
Poster Presentation
Rodríguez Valdez, Luz María
THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE IN ORGANIC MOLECULES AND THE APLICATIONS IN PHOTOVOLTAIC DEVICES
68.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P29
Poster Presentation
Flores Holguín, Norma Rosario
THIADIAZOLES AS ORGANIC PHOTOVOLTAIC MATERIALS: A THEORETICAL PROPERTIES STUDY
69.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P30
Poster Presentation
Dao, Vinh Ai
SIMULATION AND STUDY OF THE INFLUENCE OF THE BUFFER INTRINSIC 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
70.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P31
Poster Presentation
Hafiz, Aurangzeb Khurram
NONLINEAR PULSE PROPAGATION THROUGH A SEMICONDUCTOR PERIODIC STACK
71.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P32
Poster Presentation
Orozco Velazco, Jorge
ON THE POSSIBLE LIGAND POINTS ON MAYA BLUE
72.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P33
Poster Presentation
González Trujillo, Miguel Angel
STUDY OF ABSORPTION AND REFRACTIVE INDEX GRATINGS ON THE BEAM COUPLING IN BTO EMPLOYING A VECTOR APPROACH
73.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P34
Poster Presentation
Díaz Flores, Laura Lorena
PREDICTION OF CRITICAL POINTS IN TERNARY MIXTURES OF ALKANES + WATER
74.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P35
Poster Presentation
Hinojosa Rivera, Moisés
SIMULACIÓN DE FRACTURA EN MATERIALES FRÁGILES A LA ESCALA NANOMÉTRICA
75.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P36
Poster Presentation
Valenzuela, Loreto
SURROGATE MODELING OF WATER UPTAKE FOR BIODEGRADABLE POLYMERS
76.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P37
Poster Presentation
Cepeda Rodriguez, Francisco
MODELING OF LASER CO2 SURFACE TREATMENT OF ASTM F-75 COBALT BASE ALLOY
77.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P38
Poster Presentation
Cueto Hernández, Arturo
THEORETICAL ANALYSIS OF THE PROCESSES DIFUCIONALES OF ELECTRIC GENERATORS
78.
Wednesday, August 19, 2009
18:30:00
Terrace
S2-P39
Poster Presentation
Quiñones Salinas, Miguel Angel
HEAT TRANSFER STUDY IN TOOL STEEL AISI H13 DURING THERMAL FATIGUE TESTS
79.
Thursday, August 20, 2009
09:00:00
Tulum G (JW)
S2-40
Invited Talk
Boguslawski, Piotr
MAGNETISM BASED ON p-ORBITALS
80.
Thursday, August 20, 2009
09:30:00
Tulum G (JW)
S2-41
Invited Talk
Lezaic, Marjana
FERROMAGNETISM IN MgO 1-x N x: DENSITY-FUNCTIONAL CALCULATIONS
81.
Thursday, August 20, 2009
10:00:00
Tulum G (JW)
S2-42
Invited Talk
Aguayo Gonzalez, Aaron
DENSITY FUNCTIONAL STUDY OF THE HALF-METALLIC FERROMAGNETISM IN Co-BASED HEUSLER ALLOYS Co2MSn (M = Ti, Zr, and Hf) USING LSDA AND GGA
82.
Thursday, August 20, 2009
10:30:00
Tulum G (JW)
S2-43
Invited Talk
Narasimhan, Shobhana
AB INITIO CALCULATIONS ON MIXING AND MAGNETISM IN SURFACE ALLOYS
83.
Thursday, August 20, 2009
12:30:00
Tulum G (JW)
S2-44
Invited Talk
Harmon, Bruce
RARE EARTHS TO PNICTIDES: RECENT THEORY/COMPUTATION INSIGHTS
84.
Thursday, August 20, 2009
13:00:00
Tulum G (JW)
S2-45
Invited Talk
Mustre, Jose
X-RAY ABSORPTION IN IRON ARSENIDE RARE EARTH OXIDES: THEORY AND EXPERIMENT
85.
Thursday, August 20, 2009
13:30:00
Tulum G (JW)
S2-46
Invited Talk
de la Pena Seaman, Omar
FIRST PRINCIPLES STUDY OF THE ELECTRONIC STRUCTURE AND PHONON PROPERTIES ON MANGANITES
86.
Thursday, August 20, 2009
16:00:00
Tulum G (JW)
S2-47
Invited Talk
Cococcioni, Matteo
EXTENDED LDA+U+V APPROACH FOR COVALENTLY BONDED SYSTEMS
87.
Thursday, August 20, 2009
16:30:00
Tulum G (JW)
S2-48
Invited Talk
Avignon, Michel
ELECTRONIC CORRELATIONS AND DISORDER IN FeMo DOUBLE PEROVSKITE COMPOUNDS
88.
Thursday, August 20, 2009
17:00:00
Tulum G (JW)
S2-49
Invited Talk
Navarro, Oracio
MAGNETIC SUSCEPTIBILITY IN THE ONE-DIMENSIONAL DOUBLE AND SUPER-EXCHANGE MODEL
89.
Thursday, August 20, 2009
17:30:00
Tulum G (JW)
S2-50
Invited Talk
Baquero, Rafael
SUPERCONDUCTOR-SEMICONDUCTOR INTERFACES
90.
Thursday, August 20, 2009
18:00:00
Tulum G (JW)
S2-51
Talk
Xie, Yu
CaLi2 AT HIGH PRESSURE: CRYSTALLOGRAPHY, ELECTRONIC STRUCTURE, PHONONS, AND SUPERCONDUCTIVITY