Detailed Program of Activities:

WEEK 1: Pan-American Advanced Studies Institute in Computational Nanotechnology and Molecular Engineering

TIME

MONDAY 5

TUESDAY 6

WEDNESDAY 7

THURSDAY 8

FRIDAY 9

9:00-9:50 AM

Welcome Speech

Recent Advances in Computational Nanotechnology (CIT, W. A. Goddard III)

Introduction to Hartree-Fock Theory (SFSU, A. Ichimura)

Gaussian, basis sets & performance (SFSU, A. Ichimura)

Electronic Correlation: Post HF (SFSU,  A.Ichimura)

Density Functionals (DFT): Theory (SFSU, S.Aragon)

DFT in ppt

9:50-10:40 AM

Introduction to Molecular Mechanics (CIT, M. Blanco)

Nanomotors

First Principles Force Fields (CIT, William A. Goddard III)

Rigid Body Manipulator Design Criteria for Simplified Dynamics (PUJ, A. Jaramillo-Botero)

Nanodevice Design Principles (CIT, S. Solares)

Design of AFM based Nanoprobes (CIT, S. Solares)

10:40-11:00 AM

BREAK

11:00-11:50 AM

Dendrimers in Environmental Engineering (CIT, M. Diallo)

Massively Parallel Molecular Dynamics (O(log2)) (PUJ, A. Jaramillo-Botero)

Asphaltene Precipitation: Molecular Interactions, Aggregation, behavior and simulations (IMP, C. Lira)

Catalytic cracking of Hydrocarbons: paraffins and HZSM-5 and HUSY zeolites (IMP,F. Magadan)

Fundamentals of Molecular Dynamics (CIT, T. Cagin)

12-1:30

LUNCH

1:30-4:30 PM

COMPUTER LAB

Puzzle-like Algorithm to Predict Three-Dimensional Structures of Proteins (PUJ, L. Lareo)

Electronic Structure

(Spartan) (SFSU, S. Aragon)

Electronic Structure

(G98) (SFSU, S. Aragon)

 

Electronic Structure

(G98) (SFSU, S. Aragon)

 

DFT: Implementations & Performance.

Electronic Structure (G98) (SFSU, S. Aragon)

Visualization and Molecular Mech (Cerius2) (CIT, M. Blanco)

6:30-8:00 DINNER

Broad Café / Avery House / Chandler

 

WEEK 2: Pan-American Advanced Studies Institute in Computational Nanotechnology and Molecular Engineering

TIME

MONDAY 12

TUESDAY 13

WEDNESDAY 14

THURSDAY 15

FRIDAY 16

9:00-9:50 AM

Dynamics at the Mesoscale: Boundary Element methods in Microhydrodynamics  (SFSU, Aragon)

Nanocluster calculations for fuel cell catalysis and molecular electronics (CIT, T. Jacob)

Free Energy MD and nanoscale polymers (CIT, Lin, Li, Soon)

Quantum Hopping Molecular Dynamics (CIT, M. Blanco)

QM to macroscale for polymer Ferroelectric systems (CIT,Haibin Su)

9:50-10:40 AM

Molecular Electronics I (CIT, Deng): tunneling Stoddart + design of rotary motor + pentacene mobilities.

Molecular Electronics II  (CIT, Jang, Soon, Hoon) Stoddart monolayers + tunneling

Computational Nanobiotechnology I (CIT, T. Pascal): DNA based nanotechnology

Nanomechanics: Behavior of materials beyond elasticity in the nanoscale (CIT, Cagin)

San Francisco State University

Poster Presentation

10:40-11:00 AM

BREAK

11:00-11:50 AM

Applications of ReaxFF to nanotechnology (CIT, van Duin)

Electronic Structure and Chemical Reactivity of Proteins (UAM, F. Aparicio)

Adsorption of Iodine on Pt(111) Surface (A. Tkatchenko)

Nanoscale structure in complex polymers (Nafion) (CIT, Molinero)

Pontificia Universidad Javeriana

Poster Presentation

12-1:30

LUNCH

1:30-4:30 PM

COMPUTER LAB

How to build a Beowulf Cluster Lecture I (PUJ, A. Jaramillo-Botero)

How to build a Beowulf Cluster Lecture II (PUJ, A. Jaramillo-Botero)

MicroHydroDynamics (SFSU, Aragon) 

 

Jackson State University

Universidad del Valle de Guatemala

Instituto Mexicano del Petroleo / UAM 

6:30-8:00

DINNER

Broad Café / Avery House / Chandler

Farewell Dinner:  AVERY HOUSE

 

 

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