| 234 - 236 |
Special Issue on Application of Density Functional Theory in Chemical Reactions
Chatterjee A |
| 237 - 259 |
Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity
Nalewajski RF |
| 260 - 275 |
Density Functional Theory and Materials Modeling at Atomistic Length Scales
Ghosh SK |
| 276 - 309 |
Chemical Reactivity as Described by Quantum Chemical Methods
Geerlings P, De Proft F |
| 310 - 323 |
Use of Local Softness for the Interpretation of Reaction Mechanisms
Chandra AK, Nguyen MT |
| 324 - 337 |
The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study
Chandrakumar KRS, Pal S |
| 338 - 359 |
Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach
Chattaraj PK, Maiti B |
| 360 - 394 |
Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?
Grafenstein J, Kraka E, Filatov M, Cremer D |
| 395 - 406 |
First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System.
Boero M, Terakura K, Parrinello M |
| 407 - 422 |
The O-H Bond Dissociation Energies of Substituted Phenols and Proton Affinities of Substituted Phenoxide Ions: A DFT Study
Chandra AK, Uchimaru T |
| 423 - 434 |
Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations
Govind N, Andzelm J, Reindel K, Fitzgerald G |
| 435 - 444 |
Nature of Copper Active Sites in CuZSM-5: Theory and Experiment
Broclawik E, Datka J, Gil B, Kozyra P |
