Direct observation and quantification of CO2 binding within an amine-functionalized nanoporous solid R Vaidhyanathan, SS Iremonger, GKH Shimizu, PG Boyd, S Alavi, ...
Science 330 (6004), 650-653, 2010
955 2010 Catalytic intermolecular direct arylation of perfluorobenzenes M Lafrance, CN Rowley, TK Woo, K Fagnou
Journal of the American Chemical Society 128 (27), 8754-8756, 2006
937 2006 Data-driven design of metal–organic frameworks for wet flue gas CO2 capture PG Boyd, A Chidambaram, E García-Díez, CP Ireland, TD Daff, R Bounds, ...
Nature 576 (7786), 253-256, 2019
495 2019 ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
ADF. Available online: http://www. scm. com (accessed on 20 April 2020), 2014
462 2014 The role of bulky substituents in Brookhart-type Ni (II) diimine catalyzed olefin polymerization: a combined density functional theory and molecular mechanics study L Deng, TK Woo, L Cavallo, PM Margl, T Ziegler
Journal of the American Chemical Society 119 (26), 6177-6186, 1997
440 1997 Atomic and electronic structure of unreduced and reduced Z Yang, TK Woo, M Baudin, K Hermansson
The Journal of chemical physics 120 (16), 7741-7749, 2004
429 2004 Electrostatic potential derived atomic charges for periodic systems using a modified error functional C Campañá, B Mussard, TK Woo
Journal of Chemical Theory and Computation 5 (10), 2866-2878, 2009
352 2009 A density functional study of chain growing and chain terminating steps in olefin polymerization by metallocene and constrained geometry catalysts TK Woo, L Fan, T Ziegler
Organometallics 13 (6), 2252-2261, 1994
335 1994 A scalable metal-organic framework as a durable physisorbent for carbon dioxide capture JB Lin, TTT Nguyen, R Vaidhyanathan, J Burner, JM Taylor, H Durekova, ...
Science 374 (6574), 1464-1469, 2021
317 2021 Molecular mechanisms for the functionality of lubricant additives NJ Mosey, MH Muser, TK Woo
Science 307 (5715), 1612-1615, 2005
273 2005 Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture M Fernandez, PG Boyd, TD Daff, MZ Aghaji, TK Woo
The journal of physical chemistry letters 5 (17), 3056-3060, 2014
262 2014 Inverse design of nanoporous crystalline reticular materials with deep generative models Z Yao, B Sánchez-Lengeling, NS Bobbitt, BJ Bucior, SGH Kumar, ...
Nature Machine Intelligence 3 (1), 76-86, 2021
234 2021 A density functional study on the origin of the propagation barrier in the homogeneous ethylene polymerization with Kaminsky-type catalysts JCW Lohrenz, TK Woo, T Ziegler
Journal of the American Chemical Society 117 (51), 12793-12800, 1995
227 1995 Large-scale quantitative structure–property relationship (QSPR) analysis of methane storage in metal–organic frameworks M Fernandez, TK Woo, CE Wilmer, RQ Snurr
The Journal of Physical Chemistry C 117 (15), 7681-7689, 2013
208 2013 Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations TK Woo, L Cavallo, T Ziegler
Theoretical Chemistry Accounts 100, 307-313, 1998
204 1998 Effects of Zr doping on stoichiometric and reduced ceria: A first-principles study Z Yang, TK Woo, K Hermansson
The Journal of chemical physics 124 (22), 2006
184 2006 Combined Static and Dynamic Density Functional Study of the Ti (IV) Constrained Geometry Catalyst (CpSiH2NH) TiR+. 1. Resting States and Chain Propagation TK Woo, PM Margl, JCW Lohrenz, PE Blöchl, T Ziegler
Journal of the American Chemical Society 118 (51), 13021-13030, 1996
183 1996 Static and ab initio molecular dynamics study of the titanium (IV)-constrained geometry catalyst (CpSiH2NH) Ti-R+. 2. Chain termination and long chain branching TK Woo, PM Margl, T Ziegler, PE Blöchl
Organometallics 16 (15), 3454-3468, 1997
159 1997 A combined Car− Parrinello QM/MM implementation for ab initio molecular dynamics simulations of extended systems: application to transition metal catalysis TK Woo, PM Margl, PE Blöchl, T Ziegler
The Journal of Physical Chemistry B 101 (40), 7877-7880, 1997
154 1997 A density functional study of ethylene insertion into the M-CH3 bond of the constrained geometry catalysts [(SiH2-C5H4-NH) MCH3]+(M= Ti, Zr, Hf) and (SiH2-C5H4-NH) TiCH3 L Fan, D Harrison, TK Woo, T Ziegler
Organometallics 14 (4), 2018-2026, 1995
150 1995 
Saman AlaviUniversity of OttawaПідтверджена електронна адреса в uottawa.ca
