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Volume 1 / 1991 - Volume 8 / 1999
Discontinued in January 2000
283-291
Hyperbolic Modeling of Starburst Dendrimers
Isaac M. Xavier, Antônio de Pádua, Fernando Moraes and J. A. De Miranda-Neto
293-308
Modeling Lanthanide Complexes: Towards the Theoretical Design of Light Conversion Molecular Devices
Antônio V. M. De Andrade, Nivan B. Da Costa, Ricardo L. Longo, Oscar L. Malta and Alfredo M. Simas, et al.
309-316
Molecular Dynamics Studies of Light Hydrocarbons Diffusion in Zeolites
João Otávio Millan de Albuquerque Lins and Marco Antonio Chaer Nascimento
317-348
The Water Dimer: Post-Hartree-Fock and Density Functional Calculations on the Potential Energy Surface
Oscar N. Ventura, Martina Kieninger, Sandor Suhai and Geerd H. F. Diercksen
349-365
A Quantum Chemical Approach to Reactions in Biomolecules
Nathalie Reuter, Michel Loos, Géerald Monard, Alain Cartier and Bernard Maigret, et al.
367-383
Molecular Atomistic Simulations of Clay Swelling in Water Dispersions
Márquez B. Maria Lupe
385-400
Rff, Conceptual Development of a Full Periodic Table Force Field for Studying Reaction Potential Surfaces
A.K. Rappé, M.A. Pietsch, D.C. Wiser, J.R. Hart and L.M. Bormann-Rochotte, et al.
401-427
Spatial Structure of Dihydropyridines and Similarity of Dihydropyridines with some Amino Acids
Inta Liepina, Mario Blanco, Gunars Duburs and Adam Liwo
429-438
Theoretical Studies of the Electrostatic Effect on Carbocations Adsorbed over Zeolitic Sites
Claudio J. A. Mota and Pierre M. Esteves
439-455
Monte Carlo Study of Structural and Thermodynamic Properties of Liquid Chloroform Using a Five Site Model
Vania Elisabeth Barlette, Fábio Luiz Laurenti Garbujo and Luiz Carlos Gomide Freitas
457-472
Simulation of Solvation Dynamics in H-Bonding Solvents: Dynamics of Solute–Solvent H-Bonds in Methanol–Water Mixtures
Munir S. Skaf, Ivana A. Borin and Branka M. Ladanyi
473-490
On the Modeling of Some Anti-inflammatory and Anti-thrombotic Drugs by AM1
C.R. Rodrigues, E.J. Barreiro, N.C. Romeiro, M.G. Albuquerque and C.M.R. De Sant'anna, et al.
491-514
Activated Complex Theory of Barite Scale Control Processes
Mario Blanco, Yongchun Tang, Patrick Shuler and William a. Goddard
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