Related references
Note: Only part of the references are listed.Constrained Density Functional Theory
Benjamin Kaduk et al.
CHEMICAL REVIEWS (2012)
Magnetic exchange couplings from constrained density functional theory: An efficient approach utilizing analytic derivatives
Jordan J. Phillips et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets
Vincenzo Barone et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Intra- and Interatomic Spin Interactions by the Density Functional Theory plus U Approach: A Critical Assessment
Yachao Zhang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory
Rosendo Valero et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
Troy Van Voorhis et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set
Harald Oberhofer et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Magnetostructural Dynamics from Hubbard-U Corrected Spin-Projection: [2Fe-2S] Complex in Ferredoxin
Nisanth N. Nair et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Revealing the Magnetostructural Dynamics of [2Fe-2S] Ferredoxins from Reduced-Dimensionality Analysis of Antiferromagnetic Exchange Coupling Fluctuations
S. Annamaria Fiethen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges
Vincenzo Barone et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
Carmen J. Calzado et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions
Harald Oberhofer et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights
Qin Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Performance of Plane-Wave-Based LDA plus U and GGA plus U Approaches to Describe Magnetic Coupling in Molecular Systems
Pablo Rivero et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Ab initio computational models in materials science: A common playground for surface chemistry and solid-state physics
Francesc Illas
CHEMICAL ENGINEERING COMMUNICATIONS (2008)
Controlling spin contamination using constrained density functional theory
J. R. Schmidt et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Magnetostructural dynamics with the extended broken symmetry formalism: Antiferromagnetic [2Fe-2S] complexes
Nisanth N. Nair et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Dynamical magnetostructural properties of Anabaena ferredoxin
Eduard Schreiner et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
Predicting exchange coupling constants in frustrated molecular magnets using density functional theory
Indranil Rudra et al.
INORGANIC CHEMISTRY (2007)
Development of exchange-correlation functionals with minimal many-electron self-interaction error
Aron J. Cohen et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe-2S] cluster
Mitsuo Shoji et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)
Extracting electron transfer coupling elements from constrained density functional theory
Qin Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Density functional theory in transition-metal chemistry:: A self-consistent Hubbard U approach
Heather J. Kulik et al.
PHYSICAL REVIEW LETTERS (2006)
Spin states in polynuclear clusters:: The [Fe2O2] core of the methane monooxygenase active site
Carmen Herrmann et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Constrained density functional theory and its application in long-range electron transfer
Qin Wu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory
I Rudra et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics
IPR Moreira et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error
E Ruiz et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Direct optimization method to study constrained systems within density-functional theory
Q Wu et al.
PHYSICAL REVIEW A (2005)
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
M Cococcioni et al.
PHYSICAL REVIEW B (2005)
Dissociation of O2 at Al(111):: The role of spin selection rules -: art. no. 036104
J Behler et al.
PHYSICAL REVIEW LETTERS (2005)
Magnetic coupling interaction under different spin multiplets in neutral manganese dimer: CASPT2 theoretical investigation
BW Wang et al.
CHEMICAL PHYSICS LETTERS (2004)
Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems
F Neese
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2004)
Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: Glycyl radical as a case study
I Ciofini et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
DFT calculations of molecular magnetic properties of coordination compounds
I Ciofini et al.
COORDINATION CHEMISTRY REVIEWS (2003)
Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
CJ Calzado et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Sulfur K-edge X-ray absorption spectroscopy of 2Fe-2S ferredoxin:: Covalency of the oxidized and reduced 2Fe forms and comparison to model complexes
E Anxolabéhère-Mallart et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (I):: UBLYP, UB3LYP, and UHF calculations
M Mitani et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Share Paper
