Computers and Humans in the SAR Assessment of Health HazardsComputational Chemical Analysis of Enantiomer Separations of Derivatized Amino Acids in Reversed-phase Liquid ChromatographyComputer-Aided Synthesis of Dimerized EugenolCubanoids: Computer-Aided Molecular Design of Compact HydrocarbonsConstructed by Assembling Cubane UnitsChinese Postman Problem Using Molecular Programming

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Computers and Humans in the SAR Assessment of Health Hazards
The SAR-generated toxicological profile of gabapentin was subjected to human scrutiny and compar
Computational Chemical Analysis of Enantiomer Separations of Derivatized Amino Acids in Reversed-phase Liquid Chromatography
A fast quantitative structure-retention relationship method is required in chromatography for ra
Computer-Aided Synthesis of Dimerized Eugenol
Eugenol, an antioxidant is used as a fragrance, a flavoring agent, and in dental materials. As a
Cubanoids: Computer-Aided Molecular Design of Compact HydrocarbonsConstructed by Assembling Cubane Units
Except for percubyl-cubane, whose structure has been predicted some time ago, there exists a str
Chinese Postman Problem Using Molecular Programming
Molecular programming (MP) has been proposed as an evolutionary computation algorithm at the mol
Conformations of 2-Phenyl-3-Pyridylpropenoic Acid (α-Phenyl Pyridylcinnamic Acid) Dimers - A Computational Study
Cinnamic acid analogs are not only important parts of the shikimic acid metabolic pathway of hig
Changes in Dipole Moments and Polarization of a Two-Level System with Intramolecular Coupling
Polyatomic molecules can be described by a two-level system represented by two crossed harmonic
Computational Studies of 1T and 2H TaS2 in Crystalline and Nanotubular Forms: Structural and Electronic Properties
Since the discovery of carbon nanotubes in 1991, inorganic nanotubes (NTs) have received much at
Chromatographic Estimation of Apparent Acid Dissociation Constants (pKa) in Physiological Resembling Conditions. A Case Study: Ionisable Non-Steroidal Anti-Inflammatory Drugs
Biopartitioning micellar chromatography (BMC) is a mode of reversed phase micellar liquid chroma
Computer-aided Identification of Chemical Constituents Isolated from Cybistax antisyphilitica
Natural products are substances generally obtained in mixtures from natural sources. For identif
Comparative Molecular Field Analysis (CoMFA) for p38 Inhibitors
The p38 kinase plays a vital role in the inflammation mediated by tumor necrosis factor-α
Collisional versus laser driven ionization in metal clustersWe compare the capabilities of rapid highly charged projectiles and intense femtosecond lasers to io
CO Adsorption on Co(0001)-Supported Pt OverlayersThe growth of Pt deposits on Co(0001) was followed by STM and XPS. The chemical reactivity of the re
Characterizing Cavities in Model Inclusion Fullerenes: A Comparative StudyThe fullerene-82 cavity is selected as a model system in order to test several methods for character
Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?Unrestricted density functional theory (UDFT) can be used for the description of open-shell singlet
Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential ApproachDynamical behavior of chemical reactivity indices like electronegativity, hardness, polarizability,
Chemical Reactivity as Described by Quantum Chemical MethodsDensity Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of
Charge Exchange in Low-Energy H, D + C4+ Collisions with Full Account of Electron TranslationThe effect of the anisotropy of the interaction potential on ion-diatom non-adiabatic collisions is
Conservation Equations for Chemical Elements in Fluids with Chemical ReactionsIt is well known that when chemical reactions occur, the masses of the participating molecules are n
Coupled Cluster Calculations of the Ground and Excited Electronic States Using Two- and Four-Component Relativistic SpinorsThe coupled cluster based linear response theory which is applicable to the direct calculation of at

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