4.7 Article

Molecular binding energies from partition density functional theory

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Embedded density functional theory for covalently bonded and strongly interacting subsystems

Jason D. Goodpaster et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Quantum mechanical embedding theory based on a unique embedding potential

Chen Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Computer Science, Interdisciplinary Applications

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

M. Valiev et al.

COMPUTER PHYSICS COMMUNICATIONS (2010)

Article Chemistry, Physical

Exact nonadditive kinetic potentials for embedded density functional theory

Jason D. Goodpaster et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Transferability of Atomic Properties in Molecular Partitioning: A Comparison

Yu Zhang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Optics

Partition density-functional theory

Peter Elliott et al.

PHYSICAL REVIEW A (2010)

Article Chemistry, Physical

Density Functional Partition Theory with Fractional Occupations

Peter Elliott et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

Physical Understanding through Variational Reasoning: Electron Sharing and Covalent Bonding

Klaus Ruedenberg et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

Fractional spins and static correlation error in density functional theory

Aron J. Cohen et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

An inversion technique for the calculation of embedding potentials

O. Roncero et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Partition theory: A very simple illustration

Morrel H. Cohen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Physics, Multidisciplinary

Optimized effective potentials in finite basis sets

Tim Heaton-Burgess et al.

PHYSICAL REVIEW LETTERS (2007)

Article Chemistry, Physical

On the foundations of chemical reactivity theory

Morrel H. Cohen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Multidisciplinary

Why does electron sharing lead to covalent bonding? A variational analysis

Klaus Ruedenberg et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Review Chemistry, Multidisciplinary

Toward a physical understanding of electron-sharing two-center bonds. I. General aspects

T. Bitter et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Physics, Mathematical

On hardness and electronegativity equalization in chemical reactivity theory

Morrel H. Cohen et al.

JOURNAL OF STATISTICAL PHYSICS (2006)

Article Chemistry, Multidisciplinary

Revisiting N-continuous density-functional theory: Chemical reactivity and atoms in molecules

MH Cohen et al.

ISRAEL JOURNAL OF CHEMISTRY (2003)