QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients
Published 2011 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 1, Pages 014105
Publisher
AIP Publishing
Online
2011-07-07
DOI
10.1063/1.3603450
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now