Magnetic exchange couplings from constrained density functional theory: An efficient approach utilizing analytic derivatives

The role of range-separated Hartree–Fock exchange in the calculation of magnetic exchange couplings in transition metal complexes

(2011) Jordan J. Phillips et al.   JOURNAL OF CHEMICAL PHYSICS

Magnetic exchange couplings evaluated with Rung 3.5 density functionals

(2011) Jordan J. Phillips et al.   JOURNAL OF CHEMICAL PHYSICS

Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin–Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases

(2011) Hristina Zhekova et al.   Journal of Chemical Theory and Computation

Exchange coupling constants using density functional theory: Long-range corrected functionals

(2011) Eliseo Ruiz   JOURNAL OF COMPUTATIONAL CHEMISTRY

Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals

(2010) Juan E. Peralta et al.   Journal of Chemical Theory and Computation

Calculation of Magnetic Couplings with Double-Hybrid Density Functionals

(2010) Tobias Schwabe et al.   Journal of Physical Chemistry Letters

Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

(2009) Carmen J. Calzado et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of plane-wave-based LDA+Uand GGA+Uapproaches to describe magnetic coupling in molecular systems

(2009) Pablo Rivero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Density Functional Theory Study of the Magnetic Exchange Coupling in Dinuclear Manganese(II) Inverse Crown Structures

(2009) Ederley Vélez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

(2009) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Some considerations on the proper use of computational tools in transition metal chemistry

(2008) Alessandro Bencini   INORGANICA CHIMICA ACTA

Magnetic exchange couplings from noncollinear spin density functional perturbation theory

(2008) Juan E. Peralta et al.   JOURNAL OF CHEMICAL PHYSICS

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

(2008) Rosendo Valero et al.   JOURNAL OF CHEMICAL PHYSICS

Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems

(2008) Pablo Rivero et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE