Contents

Current Physical Chemistry, Volume 4 - Number 1

Preface

, 4(1): 1

Ruhong Zhou


DOI: 10.2174/1877946804999140115121014




Editorial (Thematic Issue: Ceramics, Nanotubes, Advanced Materials: Theoretical and Experimental Structure-Property Relationships - Part II)

, 4(1): 2 - 3

Carlton A. Taft


DOI: 10.2174/1877946804999140115120642




Freezing Distortions and Photoluminescence Property in PbMoO4 Micro- Octahedrons: An Experimental and Theoretical Study

, 4(1): 4 - 14

Eduardo De Moraes, Mauricio Bomio, Valeria M. Longo, Elson Longo and Jose A. Varela


DOI: 10.2174/18779468113036660021




A Theoretical Analysis of Sb5+ Incorporation in Highly Doped SnO2 Matrix

, 4(1): 15 - 20

Emerson A. Floriano, Luis V.A. Scalvi and Julio R. Sambrano


DOI: 10.2174/18779468113036660030




Photoluminescence in SrSnO3:Fe3+ Perovskite

, 4(1): 21 - 29

Fagner T.G. Vieira, Graziela P. Casali, Severino J.G. De Lima, Maximo Siu-Li, Elson Longo, Ary Da Silva Maia, Antonio G. De Souza and Ieda M.G. Dos Santos


DOI: 10.2174/18779468113036660015




In Silico Bioisosteric Replacements of hnRNP K Ligands as Anticancer Lead Compounds

, 4(1): 30 - 34

Vinicius B. Da Silva, Andreia M. Leopoldino and Carlos H.T.P. Da Silva


DOI: 10.2174/18779468113036660018




Pharmacophore-based Drug Design of Novel Potential Tau Ligands for Alzheimer's Disease Treatment

, 4(1): 35 - 44

Susimaire Pedersoli-Mantoani, Vinicius B. Da Silva, Carlton A. Taft and Carlos H.T.P. Da Silva


DOI: 10.2174/18779468113036660020




Theoretical Studies of Doped Solid Oxides for Fuel Cell Applications

, 4(1): 45 - 64

J. G. Solano Canchaya, A. V. Gil Rebaza, D. S. Lemelle and C. A. Taft


DOI: 10.2174/18779468113036660022




First-principles Simulation of Elastic Constants and Electronic Properties of GaN

, 4(1): 65 - 70

Julio R. Sambrano and Elen C.M. `Toniatto


DOI: 10.2174/18779468113036660032




Quantum Chemistry Study on the Electronic Structures and Spectroscopic Properties of Dioxoosmium Complex Ions [OsO2(L)4] (L=CN, CO and CCH)

, 4(1): 71 - 80

Yu H. Zhang and Carlton A. Taft


DOI: 10.2174/18779468113036660033




Influence of the Bulk Growth Direction on TiO2 and SnO2 Surface Energies

, 4(1): 81 - 86

Sergio R. De Lazaro, Renato F. Penteado, Daniella Ingles and Sergio M. Tebcherani


DOI: 10.2174/18779468113036660029




Ionization Modeling of Buckyball C70

, 4(1): 87 - 93

M. R. Vargas, J. D. Santos, D. S. Lemelle, C. A. Taft and E. Longo


DOI: 10.2174/18779468113036660027




Molecular Dynamics, Density Functional Theory, Pharmacophore Modeling, Molecular Interaction Fields and ADME/Tox Investigation of Novel Bioactive Compounds Interacting with CDK2 Surfaces

, 4(1): 94 - 105

Fernanda P. Ferreira, Wagner F. Couto, Vanessa Fontana, Carlton A. Taft and Carlos H.T.P. Da Silva


DOI: 10.2174/18779468113036660017




Influence of Exposure to Air and Mechanical Dispersion upon Thermal Stability and Decomposition Temperature of β-MgH2 Phase, a Component of Composites Derived by Different Methods

, 4(1): 106 - 113

V.D. Dobrovolsky, O.G. Ershova, O.Y. Khyzhun and Y.M. Solonin


DOI: 10.2174/1877946803666131213232050




Protein Aggregation: Elucidation of the Mechanism and Determination of Associated Thermodynamic and Kinetic Parameters

, 4(1): 114 - 136

Shivnetra Saha and Shashank Deep


DOI: 10.2174/1877946803666131213233336




Molecular Packing and Solid-state Fluorescence of Conjugated Compounds of Carbazole-acrylonitrile Derivatives

, 4(1): 137 - 150

Maria J. Percino, Victor M. Chapela, Margarita Ceron, Guillermo Soriano-Moro, Maria E. Castro and Francisco J. Melendez


DOI: 10.2174/1877946803666131213231346




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