Resources

Journal of Computational & Theoretical Chemistry:

  1. Journal of Computational Chemistry
  2. Theoretical Chemistry Accounts
  3. International Journal of Quantum Chemistry
  4. Journal of Molecular Modeling
  5. Molecular Physics
  6. Journal of Physical Chemistry A
  7. Chemical Reviews

Links to Data Sources:

PubChem is a free database providing detailed information on chemical substances, including their properties and biological activities, to support research and education in chemistry and biology.

NIST Chemistry WebBook: Thermodynamic and spectral data.The National Institute of Standards and Technology (NIST) is a U.S. agency that develops measurement standards and technology to enhance innovation and industrial competitiveness. NIST's work ensures accuracy in measurements and supports advancements across various industries.

PDB: The Protein Data Bank (PDB) provides open access to 3D structural data of biological macromolecules, enhancing research and education. Its mission is to support scientific discovery by facilitating insights into protein function and interactions.

RSC:The RSC website could feature an interactive periodic table where users click on elements for information like name, symbol, and fun facts. A search bar for quick access, engaging quizzes, and short videos explaining elements would enhance learning. Users could compare properties, download resources, and join a community section for discussions.

Publications In Theoretical and Computational Chemistry:

  1. A computational and theoretical study of some heavy metal heteronuclear dimers
  2. A relationship between magnetizability and chemical potential.
  3. A study of 5-lipoxygenase inhibitors invoking DFT-based descriptor nucleophilicity index.
  4. A scale of absolute hardness based on the conjoint action of other properties.
  5. Maximum nucleophilicity principle.
  6. A Review of a Computational Study of Carbon Nanotubes
  7. A scale of atomic magnetizability
  8. Can chemical reactivity descriptors explain catalytic reactivity?
  9. A scale of absolute radii derived from electrophilicity index.
  10. On the Validity of Minimum Magnetizability Principle in Chemical Reactions.
  11. Computation of absolute radii of 103 elements of the periodic table in terms of nucleophilicity index.
  12. A model of atomic compressibility and its application in QSAR domain for toxicological property prediction.
  13. A New Model of Atomic Nucleophilicity Index and Its Application in the Field of QSAR.
  14. Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework.
  15. Polarizability: a promising descriptor to study chemical–biological interactions.
  16. A new scale of atomic static dipole polarizability invoking other periodic descriptors.
  17. A Concise Review on the Significance of QSAR in Drug Design.
  18. A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach.