| Applied density functional theory and the deMon Codes 1964 to 2004 : the first 40 years | Theory and applications of computational chemistry | | | 2005 | 655 | 0 |
|
| First Principles Study of the Structure and Chemistry of Mg-Based Hydrotalcite-Like Anionic Clays | The journal of physical chemistry. B | | | 2002 | 714 | 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 | 786 | 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 | 604 | 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 | 614 | 0 |
|
| Performance of DFT for 29Si NMR chemical shifts of silanes | The journal of physical chemistry. A | | | 2001 | 615 | 0 |
|
| Investigation of the structural and acidic properties of bulk offretite using first principles molecular dynamics | Thermodynamic modeling and materials data engineering | | | 1998 | 70 | 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 | 657 | 0 |
|
| Cation siting and dynamical properties of zeolite offretite from first principles molecular dynamics | The journal of physical chemistry. B | | | 1997 | 598 | 0 |
|
| Modeling of N2 and O2 adsorption in zeolites | Journal of physical chemistry. C | | | 1995 | 741 | 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 | 776 | 0 |
|
| First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite | Chemical physics letters | | | 1994 | 650 | 0 |
|
| Density functional calculations on model clusters of zeolite-ß | Journal of physical chemistry. C | | | 1994 | 537 | 0 |
|
| Recent developments in molecular graphics : visualization of chemical structures and properties | The visual computer | | | 1991 | 680 | 0 |
|
| The modeling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques | Journal of computer-aided molecular design | | | 1988 | 634 | 0 |
|
| The Electronic Structures of Bis(η6-benzene)- and Bis(η6-naphthalene)chromium(0) | Canadian journal of chemistry | | | 1985 | 676 | 0 |
|
