Bond energy decomposition analysis for subsystem density functional theory
Published 2013 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Bond energy decomposition analysis for subsystem density functional theory
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 138, Issue 9, Pages 094113
Publisher
AIP Publishing
Online
2013-03-08
DOI
10.1063/1.4793629
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Energy Component Analysis of π Interactions
- (2012) C. David Sherrill ACCOUNTS OF CHEMICAL RESEARCH
- Free energy decomposition analysis of bonding and nonbonding interactions in solution
- (2012) Peifeng Su et al. JOURNAL OF CHEMICAL PHYSICS
- A Simple, Exact Density-Functional-Theory Embedding Scheme
- (2012) Frederick R. Manby et al. Journal of Chemical Theory and Computation
- Analysis of Solute–Solvent Interactions in the Fragment Molecular Orbital Method Interfaced with Effective Fragment Potentials: Theory and Application to a Solvated Griffithsin–Carbohydrate Complex
- (2012) Takeshi Nagata et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Molecular binding energies from partition density functional theory
- (2011) Jonathan Nafziger et al. JOURNAL OF CHEMICAL PHYSICS
- PyADF - A scripting framework for multiscale quantum chemistry
- (2011) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method
- (2011) Dmitri G. Fedorov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory
- (2010) S. Maya Beyhan et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Analysis of Energy Stabilization inside the Hydrophobic Core of Rubredoxin
- (2009) Karel Berka et al. CHEMPHYSCHEM
- An efficient algorithm for the density-functional theory treatment of dispersion interactions
- (2009) Jürgen Gräfenstein et al. JOURNAL OF CHEMICAL PHYSICS
- Energy decomposition analysis of covalent bonds and intermolecular interactions
- (2009) Peifeng Su et al. JOURNAL OF CHEMICAL PHYSICS
- Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
- (2009) Takeshi Sato et al. JOURNAL OF CHEMICAL PHYSICS
- Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
- (2009) Stephan N. Steinmann et al. Journal of Chemical Theory and Computation
- Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory
- (2009) Andreas W. Götz et al. Journal of Chemical Theory and Computation
- Density Functional Partition Theory with Fractional Occupations
- (2009) Peter Elliott et al. Journal of Chemical Theory and Computation
- Dispersion interactions in density-functional theory
- (2009) Erin R. Johnson et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
- Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
- (2009) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds
- (2008) Samuel Fux et al. CHEMICAL PHYSICS LETTERS
- Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory
- (2008) Karin Kiewisch et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach
- (2008) Y. Y. Sun et al. JOURNAL OF CHEMICAL PHYSICS
- A subsystem density-functional theory approach for the quantum chemical treatment of proteins
- (2008) Christoph R. Jacob et al. JOURNAL OF CHEMICAL PHYSICS
- NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations
- (2008) Rosa E. Bulo et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Toward an Accurate and Efficient Theory of Physisorption. I. Development of an Augmented Density-Functional Theory Model
- (2008) Garold Murdachaew et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory
- (2008) Johannes Neugebauer JOURNAL OF PHYSICAL CHEMISTRY B
- Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
- (2008) André Severo Pereira Gomes et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now