AG
| Title | Published in | Access level | OA Policy | Year | Views | Downloads | |
|---|---|---|---|---|---|---|---|
| Applied density functional theory and the deMon Codes 1964 to 2004 : the first 40 years | Theory and applications of computational chemistry | 2005 | 639 | 0 | |||
| First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays | The journal of physical chemistry. B | 2002 | 703 | 0 | |||
| Properties of CO adsorbed in ZSM5 Zeolite. Density Functional Theory Study Using the Embedding Scheme Based on Electron Density Partitioning | The Journal of chemical physics | 2001 | 770 | 0 | |||
| Theoretical prediction of IR spectra of guest molecules in zeolites : the stretching frequency of CO adsorbed at various cationic sites in ZSM-5 | Studies in surface science and catalysis. Vol. 135. Proceedings of the 13th Int. Zeolite Conference | 2001 | 593 | 0 | |||
| Development of a tight-binding treatment for zeolites | Studies in Surface Science and Catalysis. Vol. 135, Proceedings of the 13th Int. Zeolite Conference | 2001 | 604 | 0 | |||
| Performance of DFT for 29Si NMR chemical shifts of silanes | The journal of physical chemistry. A | 2001 | 600 | 0 | |||
| Investigation of the structural and acidic properties of bulk offretite using first principles molecular dynamics | Thermodynamic modeling and materials data engineering |  | 1998 | 56 | 0 | ||
| First-principles molecular dynamics investigations of the stability of zeolite offretite under various Si4+/(Al3+,H+) substitutions | Nuovo cimento della Società italiana di fisica. D Condensed matter, atomic, molecular and chemical physics, biophysics | 1997 | 645 | 0 | |||
| Cation siting and dynamical properties of zeolite offretite from first principles molecular dynamics | The journal of physical chemistry. B | 1997 | 587 | 0 | |||
| Modeling of N2 and O2 adsorption in zeolites | Journal of physical chemistry. C | 1995 | 731 | 0 | |||
| Structure and Stability of Zeolite Offretite under Si4+/(Al3+, M+) Substitution (M = Na, K): A First Principles Molecular Dynamics Study | Journal of physical chemistry | 1995 | 757 | 0 | |||
| First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite | Chemical physics letters | 1994 | 638 | 0 | |||
| Density functional calculations on model clusters of zeolite-ß | Journal of physical chemistry. C | 1994 | 529 | 0 | |||
| Recent developments in molecular graphics : visualization of chemical structures and properties | The visual computer | 1991 | 668 | 0 | |||
| The modeling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques | Journal of computer-aided molecular design | 1988 | 621 | 0 | |||
| The Electronic Structures of Bis(η6-benzene)- and Bis(η6-naphthalene)chromium(0) | Canadian journal of chemistry | | 1985 | 663 | 0 |
