Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: Theory, implementation, and application

Noncollinear density functional theory having proper invariance and local torque properties

(2013) Ireneusz W. Bulik et al.   PHYSICAL REVIEW B

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

(2012) Yves A. Bernard et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical and numerical assessments of spin-flip time-dependent density functional theory

(2012) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation

(2012) Giovanni Scalmani et al.   Journal of Chemical Theory and Computation

Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization

(2012) Jordan J. Phillips et al.   Journal of Chemical Theory and Computation

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

Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT

(2011) Ke Yang 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

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

(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

Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory

(2011) Rosendo Valero et al.   Journal of Chemical Theory and Computation

Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II

(2011) Sijie Luo et al.   Journal of Physical Chemistry Letters

Derivative studies in hartree-fock and møller-plesset theories

(2010) J. A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition-Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II

(2009) Dimitrios A. Pantazis et al.   CHEMISTRY-A EUROPEAN JOURNAL

Trinuclear Terpyridine Frustrated Spin System with a MnIV3O4Core: Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its Magnetic Properties

(2009) Carole Baffert et al.   INORGANIC CHEMISTRY

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

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

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Magnetic exchange couplings from noncollinear spin density functional perturbation theory

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

A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters

(2008) Alessandro Bencini et al.   Journal of Chemical Theory and Computation