Research

Summary of Research

Our principle research interests lie in the fields of computational chemistry and molecular modeling.  Computer simulations benefit many areas of science and engineering.  For example, we often see their use in the design of new air planes and automobiles.  Chemistry is no different, and molecular modeling involves simulating chemical systems at the atomic and electronic level.  When examining individual molecules at this microscopic scale, quantum mechanical effects are important and a sub-discipline of chemistry has evolved that is known as quantum chemistry.  Quantum chemical simulations can provide detailed information and insights into chemical processes that are sometimes difficult or impossible to obtain experimentally.  For example, in the area of catalysis it is often difficult to establish the mechanism of a reaction through experiment, even though the reactants, products and catalyst are well characterized.  Computer modeling of the reaction at the atomic level can provide just the type of mechanistic details that may be useful in designing a better catalyst.  This actually has been demonstrated in many cases and molecular modeling is establishing itself as a powerful tool in a broad spectrum of fields where atomic-level detail is beneficial.  We believe this will only become more evident in both academic and industrial research environments as interest in nanotechnologies increases, as new quantum chemical methodologies are improved and as computing technologies continue their rapid advances.

      We are currently involved in both the development and application of state-of-the-art quantum chemicaltechniques to study the reactivity and dynamics of catalytic systems, surface chemistry, materials, and other systems.  Our research aims to expand the envelope of accurate quantum chemical simulations to include larger and more complex chemical systems of technological importance.  Our simulations often push the limits of current computing technologies, and as a result our group is also heavily involved in high performance scientific computing and advanced simulation methods.   In this respect, we have built and are maintaining a beowulf-class computer composed of about 90 PCs and are supported by two large supercomputing facilities.

     Below you will find summaries of our research including some interesting movies of our simulations.  If you have any questions feel free to contact Dr. Woo.

     For Students:  Researchers in our group will be simultaneously exposed to the process of developing new simulation methods and to the practical application of both novel and established computational molecular modeling techniques.  The former is important because molecular modeling software is becoming more user friendly and accessible to the non-expert.  Students involved in this research program will also be exposed to the general skills of computer modeling, advanced numerical algorithms, data analysis/handling, software development and high performance technical computing.  Since we maintain our own computing facility, there are also opportunities to gain hands-on experience with high performance computing, parallel computing and systems administration.  The skills gained will serve students well in the broader field of the computational sciences, which is rapidly expanding as large-scale computer modeling is used in more and more areas of science and engineering.

Publications

Highlighted Publications Vaidhyanathan, R.; Iremonger, S.S.; Shimizu, G.K.H.; Boyd, P.; Alavi, S.; Woo, T.K. ”Direct observation and quantification of CO2 binding within an amine-functionalized nanoporous solid” Science, 2010, 330, 650-653.article link  :  comment on article Campañá, C.; Mussard, B.; Woo, T.K.”Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional: REPEAT Charges” Journal of Chemical Theory and Computation, 2009, 5, 2866-2878 …

View page »

Summary

Summary of Research Our principle research interests lie in the fields of computational chemistry and molecular modeling.  Computer simulations benefit many areas of science and engineering.  For example, we often see their use in the design of new air planes and automobiles.  Chemistry is no different, and molecular modeling involves simulating chemical systems at the atomic and electronic …

View page »

Presentations

2017 Collins SP, Daff TD Woo TK “The Materials Mating Game: Evolutionary Optimization of Functional Groups in Metal Organic Frameworks for CO2 Capture”, Poster Presentation at International Symposium Nanoporous Materials – VIII (NANO-8), Ottawa, ON, July 9-12, 2017. Collins SP, Woo TK ” Large Scale Screening of the Optimized Parasitic Energy of CO2 Capture of Experimentally Characterized …

View page »

Facilities

The University of Ottawa is one of Canada’s top research intensive Universities.  As such, a research infrastructure exists that provides top-notch resources to students and researchers.  In our field of research, high performance computing resources are critical for performing cutting-edge simulations.  At the moment our group has access to world-class computing facilities. Group Computing Resources The Wooki …

View page »