Volume 7; Issue 3-4

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Molecular Engineering
Volume 7; Issue 3-4

Molecular Engineering

Volume 7; Issue 3-4

1

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, C.M.R. De Sant'anna, R. Bicca De Alencastro, J.D. Da Motta Neto

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 367 KB

english, 1997

2

Theoretical Studies of the Electrostatic Effect on Carbocations Adsorbed over Zeolitic Sites

Claudio J. A. Mota, Pierre M. Esteves

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 81 KB

english, 1997

3

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, Alfredo M. Simas, Gilberto F. De Sá

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 265 KB

english, 1997

4

Monte Carlo Study of Structural and Thermodynamic Properties of Liquid Chloroform Using a Five Site Model

Vania Elisabeth Barlette, Fábio Luiz Laurenti Garbujo, Luiz Carlos Gomide Freitas

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 184 KB

english, 1997

5

The Water Dimer: Post-Hartree-Fock and Density Functional Calculations on the Potential Energy Surface

Oscar N. Ventura, Martina Kieninger, Sandor Suhai, Geerd H. F. Diercksen

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 446 KB

english, 1997

6

Activated Complex Theory of Barite Scale Control Processes

Mario Blanco, Yongchun Tang, Patrick Shuler, William a. Goddard

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 1.83 MB

english, 1997

7

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, L.M. Bormann-Rochotte, W.M. Skiff

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 200 KB

english, 1997

8

Hyperbolic Modeling of Starburst Dendrimers

Isaac M. Xavier, Antônio de Pádua, Fernando Moraes, J. A. De Miranda-Neto

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 76 KB

english, 1997

9

Spatial Structure of Dihydropyridines and Similarity of Dihydropyridines with some Amino Acids

Inta Liepina, Mario Blanco, Gunars Duburs, Adam Liwo

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 319 KB

english, 1997

10

Molecular Dynamics Studies of Light Hydrocarbons Diffusion in Zeolites

João Otávio Millan de Albuquerque Lins, Marco Antonio Chaer Nascimento

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 246 KB

english, 1997

11

Simulation of Solvation Dynamics in H-Bonding Solvents: Dynamics of Solute–Solvent H-Bonds in Methanol–Water Mixtures

Munir S. Skaf, Ivana A. Borin, Branka M. Ladanyi

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 221 KB

english, 1997

12

A Quantum Chemical Approach to Reactions in Biomolecules

Nathalie Reuter, Michel Loos, Géerald Monard, Alain Cartier, Bernard Maigret, Jean-Louis Rivail

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 394 KB

english, 1997

13

Molecular Atomistic Simulations of Clay Swelling in Water Dispersions

Márquez B. Maria Lupe

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 2.08 MB

english, 1997

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