Assessment of TD-DFT and LF-DFT for study of d − d transitions in first row transition metal hexaaqua complexes

Photochemistry and photophysics of transition metal complexes: Quantum chemistry

(2015) Chantal Daniel   COORDINATION CHEMISTRY REVIEWS

First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets

(2015) Mihail Atanasov et al.   COORDINATION CHEMISTRY REVIEWS

DFT flavor of coordination chemistry

(2014) Athanassios C. Tsipis   COORDINATION CHEMISTRY REVIEWS

Spectroscopic effects resulting from interacting singlet and triplet excited states: vibronic structure involving the O–H stretching mode in d–d absorption bands of Ni(H2O)62+

(2014) Christopher Dobe et al.   DALTON TRANSACTIONS

A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

(2014) Hristina R. Zhekova et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Multireference Ab Initio Study of Ligand Field d–d Transitions in Octahedral Transition-Metal Oxide Clusters

(2014) Yang Yang et al.   Journal of Physical Chemistry C

Dye chemistry with time-dependent density functional theory

(2014) Adèle D. Laurent et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes

(2014) Tangui Le Bahers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin–orbit coupling

(2014) K. Mori et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ligand field density functional theory for the prediction of future domestic lighting

(2014) Harry Ramanantoanina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

(2014) Andreas Dreuw et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+

(2013) Harry Ramanantoanina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Configurational, LFDFT and NBO analysis of chromium(III) complexes of edta-type ligands

(2013) Zoran D. Matović et al.   POLYHEDRON

Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(ii) complexes with potential molecular magnet behavior

(2013) Maja Gruden-Pavlović et al.   Chemical Science

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Spin states of (bio)inorganic systems: Successes and pitfalls

(2012) Marcel Swart   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions

(2012) Mátyás Pápai et al.   Journal of Chemical Theory and Computation

Computational study of the spin-state energies and UV-Visspectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations

(2012) Matija Zlatar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hexaaquacobalt(II) and hexaaquanickel(II) bis(μ-pyridine-2,6-dicarboxylato)bis[(pyridine-2,6-dicarboxylato)bismuthate(III)] dihydrate

(2011) Vitalie Stavila et al.   ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems

(2011) Steven Vancoillie et al.   Journal of Chemical Theory and Computation

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT

(2011) Florian Senn et al.   MONATSHEFTE FUR CHEMIE

Hexaaquairon(II) bis[fac-tribromidotricarbonylferrate(II)]

(2009) Eva Becker et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di- and Trivalent Hexaquo−Chromium Complexes

(2009) Dimitrios G. Liakos et al.   INORGANIC CHEMISTRY

A new all-round density functional based on spin states and S[sub N]2 barriers

(2009) Marcel Swart et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Density functional theory for transition metals and transition metal chemistry

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

Solvation and electronic spectrum of Ni2+ ion in aqueous and ammonia solutions: A sequential Monte Carlo/TD-DFT study

(2008) Charles M. Aguilar et al.   CHEMICAL PHYSICS

Combined Ligand Field and Density Functional Theory Analysis of the Magnetic Anisotropy in Oligonuclear Complexes Based on FeIII−CN−MIIExchange-Coupled Pairs

(2008) Mihail Atanasov et al.   INORGANIC CHEMISTRY

Ligand Field Stabilization and Activation Energies Revisited: Molecular Modeling of the Thermodynamic and Kinetic Properties of Divalent, First-Row Aqua Complexes

(2008) Robert J. Deeth et al.   INORGANIC CHEMISTRY

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

(2008) Alessandro Bencini   INORGANICA CHIMICA ACTA