P L A Popelier

发表

The electrostatic potential generated by topological atoms. II. Inverse multipole moments.

P. Popelier, M Rafat, P L A Popelier, 2005, The Journal of chemical physics.

The cytotoxicity of ortho alkyl substituted 4-X-phenols: a QSAR based on theoretical bond lengths and electron densities.

P. Popelier, N. Singh, R. Loader, 2006, Bioorganic & medicinal chemistry letters.

The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules.

P L A Popelier, M Devereux, 2007, The journal of physical chemistry. A.

Estimation of pKa using quantum topological molecular similarity descriptors: application to carboxylic acids, anilines and phenols.

P. Popelier, P L A Popelier, U. A. Chaudry, 2004, The Journal of organic chemistry.

QSAR models based on quantum topological molecular similarity.

P. Popelier, P. J. Smith, P L A Popelier, 2006, European journal of medicinal chemistry.

Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constants.

P. Popelier, P. J. Smith, P L A Popelier, 2005, Organic & biomolecular chemistry.

Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm.

P. Popelier, C. J. Solano, Á. M. Pendás, 2010, The Journal of chemical physics.

A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions.

P. Popelier, M Rafat, P L A Popelier, 2006, The Journal of chemical physics.

Atomic properties of selected biomolecules: quantum topological atom types of carbon occurring in natural amino acids and derived molecules.

P. Popelier, F. M. Aicken, P L A Popelier, 2003, Journal of the American Chemical Society.