Dipole preserving and polarization consistent charges

Generalized X-Pol Theory and Charge Delocalization States

(2010) Jiali Gao et al.   Journal of Chemical Theory and Computation

Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions

(2009) Orlando Acevedo et al.   ACCOUNTS OF CHEMICAL RESEARCH

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

(2009) Wangshen Xie et al.   Journal of Chemical Theory and Computation

A Coupled Polarization-Matrix Inversion and Iteration Approach for Accelerating the Dipole Convergence in a Polarizable Potential Function†

(2009) Wangshen Xie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory†

(2009) Lingchun Song et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges

(2008) Priya V. Parandekar et al.   JOURNAL OF CHEMICAL PHYSICS

QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework

(2008) Hrant P. Hratchian et al.   JOURNAL OF CHEMICAL PHYSICS

OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application

(2008) Tell Tuttle et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS