N. Malcolm

发表

Combining Multiconfigurational Wave Functions with Density Functional Estimates of Dynamic Electron Correlation. 2. Effect of Improved Valence Correlation

J. McDouall, N. Malcolm, 1997 .

A topological study of homonuclear multiple bonds between the elements of group 14

R. Gillespie, P. Popelier, N. Malcolm, 2002 .

Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

Nathaniel O. J. Malcolm, Richard A. Bryce, Mark A. Vincent, 1998 .

Purely theoretical electron-impact ionization cross-sections of silicon hydrides and silicon fluorides obtained from explicitly correlated methods

D. Yeager, N. Malcolm, 2000 .

Functional groups expressed as graphs extracted from the Laplacian of the electron density

P. Popelier, J. Burke, N. Malcolm, 2003 .

Variational biorthogonal valence bond descriptions of 1,3‐dipoles

Joseph J. W. McDouall, Nathaniel O. J. Malcolm, J. McDouall, 1994, J. Comput. Chem..

A simple scaling for combining multiconfigurational wavefunctions with density functionals

J. McDouall, N. Malcolm, 1998 .

A variational biorthogonal valence bond method

Joseph J. W. McDouall, Nathaniel O. J. Malcolm, J. McDouall, 1994, J. Comput. Chem..

The full topology of the Laplacian of the electron density: scrutinising a physical basis for the VSEPR model.

P. Popelier, N. Malcolm, 2003, Faraday discussions.

An algorithm to delineate and integrate topological basins in a three‐dimensional quantum mechanical density function

Nathaniel O. J. Malcolm, Paul L. A. Popelier, P. Popelier, 2003, J. Comput. Chem..

An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY

Nathaniel O. J. Malcolm, Paul L. A. Popelier, P. Popelier, 2003, J. Comput. Chem..

Assessment of the Langevin dipoles solvation model for Hartree-Fock wavefunctions

J. McDouall, N. Malcolm, 1996 .

On the full topology of the Laplacian of the electron density II: Umbrella inversion of the ammonia molecule

P. Popelier, N. Malcolm, 2001 .

ELECTRONIC STRUCTURE AND MOLECULAR DYNAMICS OF NA2LI

J. McDouall, N. Malcolm, 1997 .