The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison

Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

(2009) Sofie Van Damme et al.   Journal of Chemical Theory and Computation

Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis

(2009) Toon Verstraelen et al.   TOPICS IN CATALYSIS

Covalent radii revisited

(2008) Beatriz Cordero et al.   DALTON TRANSACTIONS

ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks

(2008) T. Verstraelen et al.   Journal of Chemical Information and Modeling

Origin and control of superlinear polarizability scaling in chemical potential equalization methods

(2008) G. Lee Warren et al.   JOURNAL OF CHEMICAL PHYSICS

A unified theoretical framework for fluctuating-charge models in atom-space and in bond-space

(2008) Jiahao Chen et al.   JOURNAL OF CHEMICAL PHYSICS

MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth

(2008) David Lesthaeghe et al.   Journal of Physical Chemistry C

Biomolecular simulation and modelling: status, progress and prospects

(2008) M. W van der Kamp et al.   Journal of the Royal Society Interface

Thermodynamic and structural properties of methanol–water solutions using nonadditive interaction models

(2007) Yang Zhong et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY