QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients

Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling

(2011) Frédéric Labat et al.   Journal of Physical Chemistry C

ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: Energies and analytic gradients

(2010) Nicholas J. Mayhall et al.   JOURNAL OF CHEMICAL PHYSICS

On the Interfragment Exchange in the X-Pol Method

(2010) Alessandro Cembran et al.   Journal of Chemical Theory and Computation

Charge Transfer Across ONIOM QM:QM Boundaries: The Impact of Model System Preparation

(2010) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Generalized X-Pol Theory and Charge Delocalization States

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

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances

(2009) Frédéric Labat et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

One-electron quantum capping potential for hybrid QM/MM studies of silicate molecules and solids

(2008) N. Jardillier et al.   CHEMICAL PHYSICS LETTERS

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

A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes

(2008) Jerry M. Parks et al.   JOURNAL OF CHEMICAL PHYSICS

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

(2008) Wangshen Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Flexible-Boundary Quantum-Mechanical/Molecular-Mechanical Calculations:  Partial Charge Transfer between the Quantum-Mechanical and Molecular-Mechanical Subsystems

(2008) Yan Zhang et al.   Journal of Chemical Theory and Computation

Frontier Orbital Consistent Quantum Capping Potential (FOC-QCP) for Bulky Ligand of Transition Metal Complexes

(2008) Yu-ya Ohnishi et al.   JOURNAL OF PHYSICAL CHEMISTRY A