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

Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application

(2011) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-flip time dependent density functional theory for singlet–triplet splittings in σ,σ-biradicals

(2010) Zilvinas Rinkevicius et al.   CHEMICAL PHYSICS LETTERS

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis

(2010) Ke Yang et al.   JOURNAL OF CHEMICAL PHYSICS

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory

(2010) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

(2010) Zilvinas Rinkevicius et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

(2010) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

(2010) Steven Vancoillie et al.   Journal of Chemical Theory and Computation

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Challenges with range-separated exchange-correlation functionals in time-dependent density functional theory calculations

(2010) Ganglong Cui et al.   MOLECULAR PHYSICS

Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane

(2010) Miquel Huix-Rotllant et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional approximations for charge transfer excitations with intermediate spatial overlap

(2010) Ruifang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry

(2010) Y. Zhao et al.   Reviews in Mineralogy & Geochemistry

Minimally augmented Karlsruhe basis sets

(2010) Jingjing Zheng et al.   THEORETICAL CHEMISTRY ACCOUNTS

A Theoretical Challenge: Transition-Metal Compounds

(2009) Markus Reiher   CHIMIA

Dioxygen Activation by Mononuclear Copper Enzymes: Insights from a Tripodal Ligand Mimicking Their CuMCoordination Sphere

(2009) Aurélien de la Lande et al.   INORGANIC CHEMISTRY

On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.

(2009) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Can short-range hybrids describe long-range-dependent properties?

(2009) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent-field calculations of core excited states

(2009) Nicholas A. Besley et al.   JOURNAL OF CHEMICAL PHYSICS

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

(2009) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

Is charge transfer transitions really too difficult for standard density functionals or are they just a problem for time-dependent density functional theory based on a linear response approach

(2009) Tom Ziegler et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

(2009) Andrei Ipatov et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes

(2009) Kasper P. Jensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene

(2009) Noriyuki Minezawa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of atomic excitation energies by time-dependent density functional theory within a modified linear response

(2009) Chunping Hu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density functional theory for transition metals and transition metal chemistry

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

Brief review related to the foundations of time-dependent density functional theory

(2009) Thomas A. Niehaus et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways

(2008) Aurélien de la Lande et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

How to optimize a CH cleavage with a mononuclear copper–dioxygen adduct?

(2008) A. De La Lande et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

(2008) Kristine Pierloot et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai 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

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

(2008) Mireia Güell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Calculations on the Intramolecular Electron Transfer Rates of a Bis(hydrazine) Radical Cation

(2008) Weiwei Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reply to “Comment on ‘Critique of the foundations of time-dependent density-functional theory’ ”

(2008) J. Schirmer et al.   PHYSICAL REVIEW A