Tentative Program

Time

Speakers & Titles

08:15-09:15

Registration

09:15-09:25

Opening Remarks (Chao-Ping Hsu)

09:25-09:45

Ice Breaker (Getting to know each other)

Session I

 

09:45-10:15

Wilfredo C. Chung

FIESTA: The Filipino Initiative on Electronic Structure Theory and Applications

10:15-10:25

TBA

10:25-10:35

TBA

10:35-11:00

Coffee Break

Session II

 

11:00-11:30

Ricky B. Nellas

Computational approach on understanding the molecular recognition of octopamine receptor for pest control

11:30-11:40

Carmay Lim

Principles Governing Biological Processes

11:40-11:50

Jhih-Wei Chu

On the mechanical couplings in dsDNA, dsRNA, and Hybrid Duplexes via Multiscale Molecular Simulation

11:50-12:00

Hsiao-Ching Yang

Probing Water Microsolvation Dynamics for Understanding of Enzymatic Biosynthesis

12:00-12:30

Gil C. Claudio

Counterion Distribution and the Gelation Process of iota-Carrageenan via Molecular Dynamics Simulations

12:30-13:30

Lunch Break

Session III

 

13:30-14:00

Bernhard Egwolf

Computing Entropies from High-Dimensional Simulation Data

14:00-14:10

Ying-Chieh Sun

Computer Simulation of Protein-ligand Complexes: MD and Docking Simulations

14:10-14:20

Kaito Takahashi

Water clustering effect towards vibrational, spectra and photodetachment of anions

14:20-14:30

TBA

14:30-15:00

Marvin A. Albao

Temperature programmed desorption of CO on W(100) investigated using combined kinetic Monte Carlo simulations and Density Functional Theory

15:00-15:10

TBA

15:10-15:20

Ming-Kang Tsai

Multi-perspective Modeling of Computational Inorganic Chemistry

15:20-15:40

Coffee Break

Session IV

 

15:40-16:10

Melanie Y. David

DFT-based study of the Structural and Electronic Properties of Graphitic Hetero-Structures

16:10-16:20

Jeng-Da Chai

Frontiers in Density Functional Theory and Their Applications to Novel Nanomaterials

16:20-16:30

Jyh-Chiang Jiang

The Computational Chemistry on Surface Chemistry

16:30-17:00

Francis Norman C. Paraan

Carbon dioxide adducts with cobalt salen complexes

17:00-17:30

Darwin B. Putungan

Materials for Energy Conversion and Storage: The Role of Ab-initio Random Structure Searching

17:30-18:30

Poster Session and informal discussion

18:30-18:45

Closing Remarks