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
979 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
969 2006 ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
ADF. Available online: http://www. scm. com (accessed on 20 April 2020), 2014
694 * 2014 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
665 2019 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
558 2021 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
446 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
440 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
381 2009 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
350 2021 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
336 1994 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
307 2014 Molecular mechanisms for the functionality of lubricant additives NJ Mosey, MH Muser, TK Woo
Science 307 (5715), 1612-1615, 2005
289 2005 ADF2019, SCM, Theoretical Chemistry EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
Vrije Universiteit, 2019
253 2019 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
234 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
233 2013 Combined quantum mechanical and molecular mechanical methods J Gao, MA Thompson
American Chemical Society 712, 324, 1998
231 1998 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 (5), 307-313, 1998
206 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
192 2006 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
187 1997 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
186 1996 
Saman AlaviUniversity of OttawaAdresă de e-mail confirmată pe uottawa.ca
