Hubbard‐corrected DFT energy functionals: The LDA+ U description of correlated systems
The aim of this review article is to assess the descriptive capabilities of the Hubbard‐rooted
LDA+ U method and to clarify the conditions under which it can be expected to be most …
LDA+ U method and to clarify the conditions under which it can be expected to be most …
Constrained density functional theory
Among the diverse and ever-expanding array of approaches to the electronic structure
problem, the rise of approximate density functional theory (DFT) as the method of choice for …
problem, the rise of approximate density functional theory (DFT) as the method of choice for …
Tuning nitrogen reduction reaction activity via controllable Fe magnetic moment: A computational study of single Fe atom supported on defective graphene
X Guo, S Huang - Electrochimica Acta, 2018 - Elsevier
The design and development of low-cost and highly efficient electrocatalysts for nitrogen
reduction reaction is crucial for NH 3 synthesis. Herein, by means of comprehensive density …
reduction reaction is crucial for NH 3 synthesis. Herein, by means of comprehensive density …
The DFT+ U: Approaches, accuracy, and applications
This chapter introduces the Hubbard model and its applicability as a corrective tool for
accurate modeling of the electronic properties of various classes of systems. The attainment …
accurate modeling of the electronic properties of various classes of systems. The attainment …
Rational Design of Mononuclear Iron Porphyrins for Facile and Selective 4e–/4H+ O2 Reduction: Activation of O–O Bond by 2nd Sphere Hydrogen Bonding
Facile and selective 4e–/4H+ electrochemical reduction of O2 to H2O in aqueous medium
has been a sought-after goal for several decades. Elegant but synthetically demanding …
has been a sought-after goal for several decades. Elegant but synthetically demanding …
Nonadiabatic proton-coupled electron transfer at a graphitic surface immobilized cobalt porphyrin
Immobilized molecular electrocatalysts can exhibit altered proton-coupled electron transfer
(PCET) chemistry compared to their nonimmobilized counterparts. Recent experiments …
(PCET) chemistry compared to their nonimmobilized counterparts. Recent experiments …
Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)
LM Lawson Daku, F Aquilante… - Journal of chemical …, 2012 - ACS Publications
Highly accurate estimates of the high-spin/low-spin energy difference Δ E HLel in the high-
spin complexes [Fe (NCH) 6] 2+ and [Co (NCH) 6] 2+ have been obtained from the results of …
spin complexes [Fe (NCH) 6] 2+ and [Co (NCH) 6] 2+ have been obtained from the results of …
Applications of large-scale density functional theory in biology
Density functional theory (DFT) has become a routine tool for the computation of electronic
structure in the physics, materials and chemistry fields. Yet the application of traditional DFT …
structure in the physics, materials and chemistry fields. Yet the application of traditional DFT …
A density functional theory study of catalytic sites for oxygen reduction in Fe/N/C catalysts used in H 2/O 2 fuel cells
The oxygen reduction catalytic activity of carbon-supported FeN4 moieties bridging
micropores between two graphene sheets was investigated by density functional theory …
micropores between two graphene sheets was investigated by density functional theory …
Electronic Structure of Partially Reduced Rutile TiO2(110) Surface: Where Are the Unpaired Electrons Located?
S Chretien, H Metiu - The Journal of Physical Chemistry C, 2011 - ACS Publications
When an oxygen atom is removed from the surface of rutile TiO2 (110), to make an oxygen
vacancy, two unpaired electrons are left in the oxide. We perform density functional …
vacancy, two unpaired electrons are left in the oxide. We perform density functional …