Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes

Copper in Microbial Pathogenesis: Meddling with the Metal

(2012) Marie I. Samanovic et al.   Cell Host & Microbe

Metal ions and amyloid fiber formation in neurodegenerative diseases. Copper, zinc and iron in Alzheimer's, Parkinson's and prion diseases

(2012) John H. Viles   COORDINATION CHEMISTRY REVIEWS

Copper Homeostasis at the Host-Pathogen Interface: FIGURE 1.

(2012) Victoria Hodgkinson et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Probing the electronic structure, chemical bonding, and excitation spectra of [CuE]+/0/−(E = 14 group element) diatomics employing DFT andab initiomethods

(2012) Athanassios C. Tsipis et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical Study of the Electronic Spectra of Small Molecules That Incorporate Analogues of the Copper–Cysteine Bond

(2012) Hainam Do et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Outer-Sphere Contributions to the Electronic Structure of Type Zero Copper Proteins

(2012) Kyle M. Lancaster et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The relationship of copper to DNA damage and damage prevention in humans

(2012) Maria C. Linder   MUTATION RESEARCH-FUNDAMENTAL AND MOLECULAR MECHANISMS OF MUTAGENESIS

Computational enzymatic catalysis – clarifying enzymatic mechanisms with the help of computers

(2012) Sérgio Filipe Sousa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

(2011) Lars Goerigk et al.   CHEMPHYSCHEM

Binding and activation of nitrite and nitric oxide by copper nitrite reductase and corresponding model complexes

(2011) Anna C. Merkle et al.   DALTON TRANSACTIONS

Quantum chemical assessment of the binding energy of CuO+

(2011) Elixabete Rezabal et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals

(2011) Xuefei Xu et al.   Journal of Chemical Theory and Computation

Accuracy of Density Functionals in the Prediction of Electronic Proton Affinities of Amino Acid Side Chains

(2011) Natércia F. Brás et al.   Journal of Chemical Theory and Computation

The Accuracy of Density Functional Theory in the Description of Cation−π and π–Hydrogen Bond Interactions

(2011) Ana Rute Neves et al.   Journal of Chemical Theory and Computation

Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru

(2011) Anant D. Kulkarni et al.   Journal of Chemical Theory and Computation

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

(2011) Noa Marom et al.   Journal of Chemical Theory and Computation

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

(2011) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

(2011) Yan Zhao et al.   Journal of Chemical Theory and Computation

Coordination chemistry of copper proteins: How nature handles a toxic cargo for essential function

(2011) Jeffrey T. Rubino et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods

(2011) Jens Antony et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ATP7A-related copper transport diseases—emerging concepts and future trends

(2011) Stephen G. Kaler   Nature Reviews Neurology

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cellular copper distribution: a mechanistic systems biology approach

(2010) Lucia Banci et al.   CELLULAR AND MOLECULAR LIFE SCIENCES

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Frontiers in electronic structure theory

(2010) C. David Sherrill   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking of DFT Functionals for the Hydrolysis of Phosphodiester Bonds

(2010) António J. M. Ribeiro et al.   Journal of Chemical Theory and Computation

Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆

(2010) Boris B. Averkiev et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Electron Affinities, Fluoride Affinities, and Heats of Formation of the Second Row Transition Metal Hexafluorides: MF6(M = Mo, Tc, Ru, Rh, Pd, Ag)

(2010) Raluca Craciun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!

(2010) Helge Krieg et al.   MOLECULAR PHYSICS

Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study

(2010) Robert Huenerbein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmark Data for Noncovalent Interactions in HCOOH···Benzene Complexes and Their Use for Validation of Density Functionals

(2009) Yan Zhao et al.   Journal of Chemical Theory and Computation

“Mindless” DFT Benchmarking

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models

(2009) Anastassia Sorkin et al.   Journal of Chemical Theory and Computation

Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods

(2009) Yan Zhao et al.   Journal of Chemical Theory and Computation

Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes

(2009) Sérgio F. Sousa et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Calculation of Exchange Coupling Constants of Transition Metal Complexes with DFT

(2009) Peter Comba et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational, Structural, and Mechanistic Analysis of the Electrochemically Driven Pirouetting Motion of a Copper Rotaxane

(2009) Ganga Periyasamy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Metalloproteins and neuronal death

(2009) David R. Brown   Metallomics

Metalloproteins and metal sensing

(2009) Kevin J. Waldron et al.   NATURE

Density functional theory for transition metals and transition metal chemistry

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

Density Functionals with Broad Applicability in Chemistry

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

Metals in Alzheimer's and Parkinson's Diseases

(2008) Kevin J Barnham et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Distortional isomerism with copper(i) complexes of 3,7-diazabicyclo[3.3.1]nonane derivatives

(2008) Karin Born et al.   DALTON TRANSACTIONS

On the Performance of Ligand Field Molecular Mechanics for Model Complexes Containing the Peroxido-Bridged [Cu2O2]2+Center

(2008) Christian Diedrich et al.   INORGANIC CHEMISTRY

Metal ions in biological catalysis: from enzyme databases to general principles

(2008) Claudia Andreini et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods

(2008) Yan Zhao et al.   Journal of Physical Chemistry C

NMR Hyperfine Shifts in Blue Copper Proteins:  A Quantum Chemical Investigation

(2008) Yong Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural and Spectroscopic Characterization of Mononuclear Copper(I) Nitrosyl Complexes:  End-on versus Side-on Coordination of NO to Copper(I)

(2008) Kiyoshi Fujisawa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spectroscopic and Computational Studies of Nitrite Reductase: Proton Induced Electron Transfer and Backbonding Contributions to Reactivity

(2008) Somdatta Ghosh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanisms for copper acquisition, distribution and regulation

(2008) Byung-Eun Kim et al.   Nature Chemical Biology

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

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