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

Amassian, Aram

DYNAMICS OF GROWTH OF COMPLEX MOLECULAR MATERIALS

Avignon, Michel

ELECTRONIC CORRELATIONS AND DISORDER IN FeMo DOUBLE PEROVSKITE COMPOUNDS

Baquero, Rafael

SUPERCONDUCTOR-SEMICONDUCTOR INTERFACES

Bernholc, Jerry

MULTISCALE SIMULATIONS AND DESIGN OF NANO MATERIALS AND DEVICES

Boguslawski, Piotr

MAGNETISM BASED ON p-ORBITALS

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

Chelikowsky, James

QUANTUM MODELING OF NANOCRYSTALS, NANOWIRES, AND NANOFILMS

Chrzan, Daryl

MODELING THE LOW TEMPERATURE DEFORMATION OF CARBON NANOSTRUCTURES AND GRAPHENE

Cococcioni, Matteo

EXTENDED LDA+U+V APPROACH FOR COVALENTLY BONDED SYSTEMS

Crespi, Vincent

CONTROL OF GRAPHENE ELECTRONIC STRUCTURE THROUGH ADSORBATE INTERACTIONS

Curtarolo, Stefano

CHASING EXOTIC BINARY ALLOY COMPOUNDS: THE NECESSARY SYNERGY OF CLUSTER EXPANSION AND HIGH-THROUGHPUT METHODS

de Coss, Romeo

FIRST-PRINCIPLES STUDY OF THE MECHANICAL AND ELECTRONIC PROPERTIES OF GRAPHENE UNDER UNIAXAL STRAIN

de la Pena Seaman, Omar

FIRST PRINCIPLES STUDY OF THE ELECTRONIC STRUCTURE AND PHONON PROPERTIES ON MANGANITES

Diaz Ortiz, Alejandro

MATERIALS CARTOGRAPHY IN HCP CRYSTALS: ELASTIC INTERACTIONS

Diehl, Renee D.

THIN FILM GROWTH ON QUASICRYSTALLINE SURFACES

Eberhart, M. E.

THE HAMMOND POSTULATE IN THE THEORY OF MECHANICAL BEHAVIOR

Gerbrand, Ceder

THE PREDICTION OF CRYSTAL STRUCTURE BY COMBINING MACHINE LEARNING KNOWLEDGE METHODS WITH FIRST PRINCIPLES ENERGY METHODS

Harmon, Bruce

RARE EARTHS TO PNICTIDES: RECENT THEORY/COMPUTATION INSIGHTS

Hart, Gus L. W.

HIGH-THROUGHPUT AND CLUSTER EXPANSION SEARCH FOR NEW MAGNESIUM ALLOYS: EXAMPLE OF Li-Mg

Hickel, Tilmann

THE ACCURACY OF FIRST PRINCIPLES METHODS IN PREDICTING THERMODYNAMIC PROPERTIES OF METALS

Hoyt, Jeffrey J.

MOLECULAR DYNAMICS SIMULATIONS OF NANOSCALE CRYSTAL GROWTH IN PURE Si

Khanna, Shiv N.

SUPERATOMS AND SUPERATOM BASED NANO CLUSTER-ASSEMBLED MATERIALS DESIGNER NANO-MATERIALS WITH PRECISE CONTROL OVER PROPERTIES

Koster, Andreas

A HIERARCHICAL TRANSITION STATE FINDER

Kronik, Leeor

THEORETICAL SPECTROSCOPY OF ORGANIC SEMICONDUCTORS

Lezaic, Marjana

FERROMAGNETISM IN MgO 1-x N x: DENSITY-FUNCTIONAL CALCULATIONS

Meunier, Vincent

THEORETICAL NANOSCIENCE AND COMPUTATIONAL MODELLING AT LENGTH-SCALES RELEVANT TO EXPERIMENT

Montoya Martinez, Javier Antonio

HIGH PRESSURE EXTENDED PHASES OF CO2 AND POSSIBLE IMPLICATIONS

Morgan, Dane

AB-INITIO MODELING OF SOLID OXIDE FUEL CELL CATHODES

Mustre, Jose

X-RAY ABSORPTION IN IRON ARSENIDE RARE EARTH OXIDES: THEORY AND EXPERIMENT

Narasimhan, Shobhana

AB INITIO CALCULATIONS ON MIXING AND MAGNETISM IN SURFACE ALLOYS

Navarro, Oracio

MAGNETIC SUSCEPTIBILITY IN THE ONE-DIMENSIONAL DOUBLE AND SUPER-EXCHANGE MODEL

Ozolins, Vidvuds

FIRST-PRINCIPLES CALCULATIONS OF FREE ENERGIES OF UNSTABLE PHASES

Patrizia, Calaminici

STUDIES OF LARGE CLUSTERS WITH DENSITY FUNCTIONAL THEORY

Pemmaraju, Sri Chaitanya Das

NON-EQUILIBRIUM ELECTRON TRANSPORT IN DRY DNA

Persson, Kristin Aslaug

PREDICTING SOLID - AQUEOUS EQUILBRIA FOR OPTIMIZED ENERGY STORAGE MATERIALS

Rinke, Patrick

AUGER RECOMBINATION RATES IN NITRIDES FROM FIRST PRINCIPLES

Rodríguez Vargas, Isaac

SEMI-EMPIRICAL TIGHT-BINDING CLUSTER CALCULATIONS OF GRAPHENE AND BN MATERIALS S

Sholl, David

INSIGHTS INTO HYDROGEN DIFFUSION IN METALS AND METAL HYDRIDES FROM FIRST-PRINCIPLES CALCULATIONS

Siegel, Donald

NEW HYDROGEN STORAGE MATERIALS VIA COMPUTATION AND EXPERIMENT

Szlufarska, Izabela

FRICTION AND ADHESION AT THE NANOSCALE

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

Wolverton, Chris

UNDERSTANDING THE MATERIAL THERMODYNAMICS OF TWO-STEP SOLAR THERMOCHEMICAL WATER-SPLITTING CYCLES

Zhu, Jun

TRANSPORT AND QUANTUM SCATTERING TIMES IN GRAPHENE

Betancourt, Bárbara

ELECTRONIC PROPERTIES OF PORPHYRINS INTERACTING WITH GOLD

Cetinkaya, Murat

SILK FIBER MECHANICS: MULTI-SCALE MODELING OF SPIDER SILK

Dávila Martínez, Rosa Elena

CHARACTERIZATION OF METHANOL MONOHYDRATE UNDER PRESSURE: A FIRST PRINCIPLES STUDY

Lu, Gang

DFT SIMULATIONS AT MICRON SCALE AND BEYOND

Miljacic, Ljubomir

EQUATION OF STATE OF TANTALUM AND IRON FROM FIRST PRINCIPLES

Rivera, Jose Luis

MOLECULAR DYNAMICS STUDIES OF FRICTION IN ALKYLSILANE AND HYDROALKYLSILANE COATED MEMS DEVICES

Xie, Yu

CaLi2 AT HIGH PRESSURE: CRYSTALLOGRAPHY, ELECTRONIC STRUCTURE, PHONONS, AND SUPERCONDUCTIVITY

Carrillo, Iván

ADSORPTION OF CARBON DIOXIDE (CO2) AND METHANE (CH4) ON THE SURFACE OF A TITANIUM-GRAPHENE SYSTEM WITH HIGH METAL COVERAGE

Cepeda Rodriguez, Francisco

MODELING OF LASER CO2 SURFACE TREATMENT OF ASTM F-75 COBALT BASE ALLOY

Cifuentes Quintal, Miguel Eduardo

AB-INITIO STUDY OF THE E2g PHONON MODE IN GRAPHENE UNDER BIAXIAL STRAIN

Cueto Hernández, Arturo

THEORETICAL ANALYSIS OF THE PROCESSES DIFUCIONALES OF ELECTRIC GENERATORS

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

Díaz Celaya, Juan Andrés

MOLECULAR DYNAMICS-AB INITIO STUDY OF LIQUID Al –4.8 at.% Si

Díaz Flores, Laura Lorena

PREDICTION OF CRITICAL POINTS IN TERNARY MIXTURES OF ALKANES + WATER

Diehl, Renee D.

LOW-ENERGY ELECTRON DIFFRACTION STUDIES OF THE STRUCTURES OF FULLERENES ON CLOSE-PACKED METAL SURFACES

Elizalde Galindo, Jose Trinidad

YFe5 MAGNETIC MOMENT BEHAVIOR UNDER EXTERNAL HYDROSTATIC PRESSURE

Fernández García, María Eufemia

UNIDIMENSIONAL SILVER NANOSTRUCTURES N-ALKILTHIOL: THEORETICAL ANALYSIS OF REACTIVITY

Flores Holguín, Norma Rosario

THIADIAZOLES AS ORGANIC PHOTOVOLTAIC MATERIALS: A THEORETICAL PROPERTIES STUDY

Flores Ruiz, Hugo Marcelo

EXCESS OF LOW FREQUENCY VIBRATIONAL MODES AND GLASS TRANSITION: A MOLECULAR DYNAMICS STUDY IN LENNARD-JONES SYSTEMS AT CONSTANT PRESSURE

Garay, Andres

DETERMINATION OF THE GROUND STATE OF THE Al-Si-Sr SYSTEM BY FIRST-PRINCIPLES CALCULATIONS

Gastelúm Gerardo, Raúl Fabián

STUDY OF THE ELECTRONIC STRUCTURE OF CERIUM-ZIRCONIUM-OXIGEN Ce0.5ZR0.5O2

Gonzalez Antonio, Oscar

STUDY OF THE COORDINATION MODES FOR Fen-(Benzene)m, n = 1, 2; m ≤ n

González Trujillo, Miguel Angel

STUDY OF ABSORPTION AND REFRACTIVE INDEX GRATINGS ON THE BEAM COUPLING IN BTO EMPLOYING A VECTOR APPROACH

Hafiz, Aurangzeb Khurram

NONLINEAR PULSE PROPAGATION THROUGH A SEMICONDUCTOR PERIODIC STACK

Hinojosa Rivera, Moisés

SIMULACIÓN DE FRACTURA EN MATERIALES FRÁGILES A LA ESCALA NANOMÉTRICA

Jalbout, Abraham Fouad

BIOMOLECULAR STORAGE CAPACITIES OF CNTS: INSIGHTS FROM DFT

Jalbout, Abraham Fouad

NANOTUBES AS FREE RADICAL “SPONGES” IN DNA: A THEORETICAL PROPOSAL

Martínez Rugerio, Gerardo

FIRST PRINCIPLE CALCULATION OF THE INTERACTION OF THE SILICON SURFACE (001)c(2X4) WITH FLUOR AND CHARGE DISTRIBUTION

Mejia Mendoza, Luis Martin

CALCULATING THE VIBRATIONAL DENSITY OF STATES OF AMORPHOUS Si0.5Ge0.5

Olvera, Oscar

THE NITRIC OXID ADSORPTION ON GOLD ATOM. A COMPARATIVE AB INITIO MRCI AND MRPT2 STUDIES

Orozco Velazco, Jorge

ON THE POSSIBLE LIGAND POINTS ON MAYA BLUE

Quiñones Salinas, Miguel Angel

HEAT TRANSFER STUDY IN TOOL STEEL AISI H13 DURING THERMAL FATIGUE TESTS

Ramos Castillo, Carlos

AB-INITIO STUDY OF THE POLYCHLORINATED BIPHENYLS: CORRELATION BEETWEN ELECTRONIC STRUCTURE AND LIPOPHILICITY

Rangel, Eduardo

INFLUENCE OF Li COVERAGE ON HYDROGEN ADSORPTION ON SINGLE WALL CARBON NANOTUBES

Reyes Nava, Juan Andrés

CHEMICAL ORDERING AND MORPHOLOGY OF Au-Pd NANOCLUSTERS

Reyes Retana, José Ángel

AB INITIO GENERATION OF AMORPHOUS SELENIUM

Rivera, Jose Luis

A NANO-SYRINGE FOR THE TRANSPORT OF THIN WATER FILMS ACROSS CARBON NANOTUBE MEMBRANES

Rivera, Rene

MOLECULAR SIMULATION OF THIOL-FUNCTIONALIZED CARBON NANOTUBES

Rodríguez Valdez, Luz María

THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE IN ORGANIC MOLECULES AND THE APLICATIONS IN PHOTOVOLTAIC DEVICES

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

Setyawan, Wahyu

COMPARATIVE STUDY OF NONPROPORTIONALITY OF INORGANIC SCINTILLATORS AND ELECTRONIC BAND STRUCTURES

Tepech Carrillo, Carlos

THEORETICAL CALCULATIONS OF THE GEOMETRIC AND ELECTRONIC STRUCTURES OF CHLORAPATITE, FLUORAPATITE AND HYDROXYAPATITE

Tototzintle, Hugo

(0 0 1) IDEAL-SURFACE BAND STRUCTURE FOR THE SERIES OF Cu-BASED CHALCOPYRITES TYPE CuBIIICVI2

Valderrama Zaldivar, Alejandro

COPPER, PHOSPHORUS AND OZONE INTERACTION WITH THE C60-20 FULLERENE SECTION IN a SILICON SUBSTRATE

Valencia Quiroz, Israel

THEORETICAL STUDY OF Fe4-(Benzene)m, m ≤ 4

Valenzuela, Loreto

SURROGATE MODELING OF WATER UPTAKE FOR BIODEGRADABLE POLYMERS

Diehl, Renee D.

THIN FILM GROWTH ON QUASICRYSTALLINE SURFACES

Wolverton, Chris

Understanding the Material Thermodynamics of Two-Step Solar Thermochemical Water-Splitting Cycles

Mendoza, Victor

FEM ANALYIS OF POROSITY CONSOLIDATION AND RECRYSTALLIZATION EVOLUTION IN HOT SHAPE ROLLING

Reyes Nava, Juan Andrés

CHEMICAL ORDERING AND MORPHOLOGY OF Au-Pd NANOCLUSTERS

Reyes Nava, Juan Andrés

CHEMICAL ORDERING AND MORPHOLOGY OF Au-Pd NANOCLUSTERS

Romero, Victor Manuel

ADVANCES IN THE APPLICATION OF A NEW NUMERICAL METHOD, NAMED BOUNDARY POINT METHOD, TO THE SOLUTION OF THE SECOND BOUNDARY VALUE PROBLEM OF ELASTO PLASTICITY OF 2D HOMOGENEOUS BODIES WITH CRACK

Cetinkaya, Murat

SILK FIBER MECHANICS: MULTI-SCALE MODELING OF SPIDER SILK

de la Pena Seaman, Omar

First principles study of the electronic and phonon properties on manganites

Xie, Yu

CALI2 AT HIGH PRESSURE: CRYSTALLOGRAPHY, ELECTRONIC STRUCTURE, PHONONS, AND SUPERCONDUCTIVITY