Computer Simulation of the Beta Structure, with Different Lattice Ions and Reactivity, of Hydroperoxo-Metal Complexes Using an Embedded-Cluster Method R. DimitrovaM. Popova OriginalPaper Pages: 471 - 478
Environmental Effect of Sol-Gel Encapsulation on Photochromic andThermocliromic Anils E. HadjoudisV. VerganelakisG. Kordas OriginalPaper Pages: 459 - 469
Application of Photochemical Trajectory Model to Evaluate OzoneFormation by Atmospheric Concentrations and Emissions of Propane andButane in Mexico City Metropolitan Zone Francisco HernándezElba Oritz OriginalPaper Pages: 447 - 458
The Sodium-Alumino Silicate Glasses: A Molecular Dynamic Study M. MontorsiM. C. MenzianiA. N. Cormack OriginalPaper Pages: 427 - 445
A Study of the Degree of Charge Transfer in TTF Molecular Complexes with Nitro-Carboxylated Fluorene Derivatives A. Salmerón-ValverdeJ. G. Robles-MartínezA. Zehe OriginalPaper Pages: 419 - 426
Variation of Charge Transfer in Zn-naphtholimines with TCNQ J. G. Robles-MartínezA. Salmerón-ValverdeA. Zehe OriginalPaper Pages: 411 - 417
Tensile Stress in Nanometre Thick MBE Grown CaF2 on (111) Si A. RamírezA. TempelA. Zehe OriginalPaper Pages: 403 - 409
Role of Molecular Electronic Properties of Some Novel Antimalarial Cyclic Peroxy Ketals in Relation to Potency and Potential Toxicity Apurba K. BhattacharjeeJean M. Karle OriginalPaper Pages: 391 - 401
Single Crystalline GexSi1-x Compound Formation by Energetic Ge+-Ion Implantation into Silicon Wafers A. RamírezA. ZeheA. Thomas OriginalPaper Pages: 383 - 390
Growth and Characterization of Epitaxial Insulating CaF2 Layers on Silicon by MBE A. RamírezA. Zehe OriginalPaper Pages: 375 - 382
Molecular Orbital Study of the Magnetic Properties of Pyrazine- and Pyrimidine-Bridged Copper(II) Complexes Fumihito MohriKazunari YoshizawaTakashi Nogami OriginalPaper Pages: 357 - 373
The Ribbon of Hydrogen Bonds in the Three-Dimensional Structure of Globular Proteins David PetersJane Peters OriginalPaper Pages: 345 - 356
Geometry of Multi-Tube Carbon Clusters and Electronic Transmission in Nanotube Contacts S. Melchor FerrerN. V. KhokhriakovS. S. Savinskii OriginalPaper Pages: 315 - 344
Study of Liquid Dimethyl Sulfoxide by Computer Simulation Joã0 Manuel Marques Cordeiro OriginalPaper Pages: 303 - 313
The Electrodynamics of Current-Current Interaction in a Double Helix Percival D. McCormack OriginalPaper Pages: 289 - 301
Relative Local Convexity Approaches for Accessibility Studies of Molecular Regions Ann Badel-ChagnonPierre TufferyPaul G. Mezey OriginalPaper Pages: 267 - 288
A Functional Group Database: A Charge Density – DARC Approach Jacques-Emile DuboisPaul G. Mezey OriginalPaper Pages: 251 - 265
Relations between Computational and Experimental Engineering Approaches to Molecules from Molecular Fragments Paul G. Mezey OriginalPaper Pages: 235 - 250
Density Functional Theory Calculations of Molecular Hyperpolarizabilities Valentin Monev OriginalPaper Pages: 217 - 234
Bis-Azacrown Derivative of Di-Benzilidene-Cyclopentanone as Alkali Earth Ion Chelating Probe: Spectroscopic Properties, Proton Accepting Ability and Complex Formation with Mg2+ and Ba2+ Ions Andrey O. DoroshenkoAlexey V. GrigorovichAlexander P. Demchenko OriginalPaper Pages: 199 - 215
Counterion Effect on the Energy Gap in Doped trans-Poly-acetylene (t-PA) Renato R. ContrerasCarolina AliagaAlfonso Goldschmid OriginalPaper Pages: 181 - 198
C(4)-h and c(5)-h Tautomers of Amthamine and Histamine Monocations A. Hernández-lagunaZ. Cruz-rodríguezY. G. Smeyers OriginalPaper Pages: 155 - 180
Ab Initio Studies on N-Methylacetamide Vincenzo VillaniGiuliano AlagonaCaterina Ghio OriginalPaper Pages: 135 - 153
PIMM as an Efficient Tool to Estimate Gas Phase Formation Enthalpies of Energetic Molecules Didier MathieuPhilippe Simonetti OriginalPaper Pages: 121 - 134
Ab Initio and DFT Study of the Structures, Vibrations and Energetics of the Urea Dimer and Trimer Rodion V. BelosludovZhi-Qiang LiYoshiyuki Kawazoe OriginalPaper Pages: 105 - 120
Title Spectroscopic and Structural Studies of the Thermochromism of Solid Di-Anil of 2-Hydroxy-5-Methyl-Isophthaldehyde E. HadjoudisI.M. MavridisR. Anulewicz OriginalPaper Pages: 97 - 104
Early Stages of Oxygen Precipitation in Silicon, R. Jones (ed.) Gerard Boureau OriginalPaper Pages: 91 - 92
Di-Region Theory, New Discovery on Mechanism of Carcinogenesis Qianhuan Dai OriginalPaper Pages: 61 - 89
Expert System for Modeling and Simulating the Action of Electric and Electromagnetic Fields on Biological Membranes Claude GaudeauJean-François BergaminiEric Robert OriginalPaper Pages: 31 - 59
Supramolecular Structure Formed from H-Bonding of Ferrocenyl Carbonyl Propanoic Acid and 4,4'-Bipyridine Ruikang TangJianming GuZuhong Lu OriginalPaper Pages: 25 - 29
A Molecular Dynamics Study of the Stereoselective Interaction between an Enantiomeric Amino-Acid Ester and an l-Histidine-Containing Catalyst in the Bilayer Membrane Koji MaekawaShigeru IshikawaTokio Yamabe OriginalPaper Pages: 9 - 24
Vectorial and Octupolar Components of the First-Order Hyperpolarizability in Push-Pull Benzopyranic Series Bertrand IllienAlain Botrel OriginalPaper Pages: 1 - 7
Activated Complex Theory of Barite Scale Control Processes Mario BlancoYongchun TangWilliam a. Goddard OriginalPaper Pages: 491 - 514
On the Modeling of Some Anti-inflammatory and Anti-thrombotic Drugs by AM1 C.R. RodriguesE.J. BarreiroJ.D. Da Motta Neto OriginalPaper Pages: 473 - 490
Simulation of Solvation Dynamics in H-Bonding Solvents: Dynamics of Solute–Solvent H-Bonds in Methanol–Water Mixtures Munir S. SkafIvana A. BorinBranka M. Ladanyi OriginalPaper Pages: 457 - 472
Monte Carlo Study of Structural and Thermodynamic Properties of Liquid Chloroform Using a Five Site Model Vania Elisabeth BarletteFábio Luiz Laurenti GarbujoLuiz Carlos Gomide Freitas OriginalPaper Pages: 439 - 455
Theoretical Studies of the Electrostatic Effect on Carbocations Adsorbed over Zeolitic Sites Claudio J. A. MotaPierre M. Esteves OriginalPaper Pages: 429 - 438
Spatial Structure of Dihydropyridines and Similarity of Dihydropyridines with some Amino Acids Inta LiepinaMario BlancoAdam Liwo OriginalPaper Pages: 401 - 427
Rff, Conceptual Development of a Full Periodic Table Force Field for Studying Reaction Potential Surfaces A.K. RappéM.A. PietschW.M. Skiff OriginalPaper Pages: 385 - 400
Molecular Atomistic Simulations of Clay Swelling in Water Dispersions Márquez B. Maria Lupe OriginalPaper Pages: 367 - 383
A Quantum Chemical Approach to Reactions in Biomolecules Nathalie ReuterMichel LoosJean-Louis Rivail OriginalPaper Pages: 349 - 365
The Water Dimer: Post-Hartree-Fock and Density Functional Calculations on the Potential Energy Surface Oscar N. VenturaMartina KieningerGeerd H. F. Diercksen OriginalPaper Pages: 317 - 348
Molecular Dynamics Studies of Light Hydrocarbons Diffusion in Zeolites João Otávio Millan de Albuquerque LinsMarco Antonio Chaer Nascimento OriginalPaper Pages: 309 - 316
Modeling Lanthanide Complexes: Towards the Theoretical Design of Light Conversion Molecular Devices Antônio V. M. De AndradeNivan B. Da Costa Jr.Gilberto F. De Sá OriginalPaper Pages: 293 - 308
Hyperbolic Modeling of Starburst Dendrimers Isaac M. Xavier Jr.Antônio de PáduaJ. A. De Miranda-Neto OriginalPaper Pages: 283 - 291
Optical Spectra of High-Temperature Superconductors Mladen GeorgievLubomir Mihailov OriginalPaper Pages: 263 - 281
Theoretical Study of the TiO2 and MgO Surface Acidity and the Adsorption of Acids and Bases Alexis MarkovitsJamila AhdjoudjChristian Minot OriginalPaper Pages: 245 - 261
Energy Estimates for Local Chemical Processes in Condensed Matter Cesare PisaniSilvia Casassa OriginalPaper Pages: 231 - 244
Sampling the Initial Conditions for Quasiclassical Trajectory Studies of Vibrational Predissociation Dynamics G. Delgado-BarrioA. García-VelaP. Villarreal OriginalPaper Pages: 219 - 230
Fragmentation of Ar 3 + : The Role of Rotational and Vibrational Predissociation Dynamics E. BuonomoF.A. Gianturco OriginalPaper Pages: 185 - 217
