Electronic Structures of “Low-Valent” Neutral Complexes [NiL2]0(S= 0; L = bpy, phen, tpy) - An Experimental and DFT Computational Study

Molecular and Electronic Structures of the Members of the Electron Transfer Series [Mn(bpy)3]n (n = 2+, 1+, 0, 1−) and [Mn(tpy)2]m (m = 4+, 3+, 2+, 1+, 0). An Experimental and Density Functional Theory Study

(2014) Mei Wang et al.   INORGANIC CHEMISTRY

New Complexes of Chromium(III) Containing Organic π-Radical Ligands: An Experimental and Density Functional Theory Study

(2013) Mei Wang et al.   INORGANIC CHEMISTRY

A Homologous Series of First-Row Transition-Metal Complexes of 2,2′-Bipyridine and their Ligand Radical Derivatives: Trends in Structure, Magnetism, and Bonding

(2012) Mark Irwin et al.   INORGANIC CHEMISTRY

Experimental Fingerprints for Redox-Active Terpyridine in [Cr(tpy)2](PF6)n (n = 3–0), and the Remarkable Electronic Structure of [Cr(tpy)2]1–

(2012) Christopher C. Scarborough et al.   INORGANIC CHEMISTRY

Preservation of Chirality and Polarity between Chiral and Polar Building Units in the Solid State

(2012) Romain Gautier et al.   INORGANIC CHEMISTRY

Supramolecular interactions between chiral ions: Synthesis and characterization of [MII(bpy)3][VO(O2)(ox)(bpy)]⋅7H2O (M=Fe and Ni)

(2012) Peter Antal et al.   JOURNAL OF MOLECULAR STRUCTURE

Redox Trends in Terpyridine Nickel Complexes

(2011) James T. Ciszewski et al.   INORGANIC CHEMISTRY

Complexation of Metal Ions, Including Alkali-Earth and Lanthanide(III) Ions, in Aqueous Solution by the Ligand 2,2′,6′,2′′-Terpyridyl

(2011) Joanna M. Hamilton et al.   INORGANIC CHEMISTRY

Electronic and Molecular Structures of the Members of the Electron Transfer Series [Cr(tbpy)3]n(n= 3+, 2+, 1+, 0): An X-ray Absorption Spectroscopic and Density Functional Theoretical Study

(2011) Christopher C. Scarborough et al.   INORGANIC CHEMISTRY

Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds

(2011) Waldemar Hujo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Comparison of two efficient approximate Hartee–Fock approaches

(2009) Simone Kossmann et al.   CHEMICAL PHYSICS LETTERS

Synthesis and Characterization of Alkali-Metal Salts of 2,2′- and 2,4′-Bipyridyl Radicals and Dianions

(2009) Edward Gore-Randall et al.   INORGANIC CHEMISTRY

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

An Efficient Ullmann-Type C−O Bond Formation Catalyzed by an Air-Stable Copper(I)−Bipyridyl Complex

(2008) Jiajia Niu et al.   JOURNAL OF ORGANIC CHEMISTRY

Neutral Bis(α-iminopyridine)metal Complexes of the First-Row Transition Ions (Cr, Mn, Fe, Co, Ni, Zn) and Their Monocationic Analogues:  Mixed Valency Involving a Redox Noninnocent Ligand System

(2008) Connie C. Lu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY