Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory

Maylis Orio; Dimitrios A. Pantazis; Taras Petrenko; Frank Neese

doi:10.1021/ic9005899

Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory

Inorganic Chemistry ◽

10.1021/ic9005899 ◽

2009 ◽

Vol 48 (15) ◽

pp. 7251-7260 ◽

Cited By ~ 80

Author(s):

Maylis Orio ◽

Dimitrios A. Pantazis ◽

Taras Petrenko ◽

Frank Neese

Keyword(s):

Density Functional Theory ◽

Systematic Study ◽

Density Functional ◽

Mixed Valence ◽

Spectroscopic Properties ◽

Broken Symmetry ◽

Functional Theory

Download Full-text

MOLECULAR STRUCTURE, QUANTUM CHEMICAL AND SPECTROSCOPIC PROPERTIES OF 2,6–DIBROMONAPHTHALENE BY DENSITY FUNCTIONAL THEORY CALCULATIONS

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131834 ◽

2021 ◽

pp. 131834

Author(s):

Tevfik Raci SERTBAKAN ◽

Fatmanur ÖZÇELİK

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Quantum Chemical ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Properties ◽

Functional Theory

Download Full-text

Electronic transfer dynamics for bridged binuclear mixed-valence compounds: Density functional theory study on electronic structure in the ground state for the Creutz–Taube ion under asymmetric distortions

The Journal of Chemical Physics ◽

10.1063/1.480456 ◽

1999 ◽

Vol 111 (24) ◽

pp. 10926-10933 ◽

Cited By ~ 4

Author(s):

Zhida Chen ◽

Jiang Bian ◽

Lei Zhang ◽

Shuzhou Li

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Ground State ◽

Density Functional ◽

Mixed Valence ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Transfer ◽

Mixed Valence Compounds

Download Full-text

Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition

Journal of Chemical Theory and Computation ◽

10.1021/ct5005214 ◽

2014 ◽

Vol 10 (9) ◽

pp. 3871-3884 ◽

Cited By ~ 9

Author(s):

Patrick G. Blachly ◽

Gregory M. Sandala ◽

Debra Ann Giammona ◽

Tiqing Liu ◽

Donald Bashford ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Broken Symmetry ◽

Functional Theory

Download Full-text

Effect of multivalent counterions on the spherical electric double layers with asymmetric mixed electrolytes: A systematic study by Monte Carlo simulations and density functional theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.01.003 ◽

2018 ◽

Vol 270 ◽

pp. 151-156 ◽

Cited By ~ 3

Author(s):

Chandra N. Patra

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Systematic Study ◽

Density Functional ◽

Double Layers ◽

Mixed Electrolytes ◽

Functional Theory ◽

Electric Double Layers

Download Full-text

A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00360e ◽

2016 ◽

Vol 18 (16) ◽

pp. 10906-10917 ◽

Cited By ~ 18

Author(s):

Andreas W. Hauser ◽

Paul R. Horn ◽

Martin Head-Gordon ◽

Alexis T. Bell

Keyword(s):

Density Functional Theory ◽

Systematic Study ◽

Density Functional ◽

Bimetallic Nanoparticles ◽

Cluster Models ◽

Functional Theory ◽

Alkane Dehydrogenation ◽

Alloy Cluster

The dehydrogenation of propane over platinum-based bimetallic nanoparticles is analyzed by the application of density functional theory to a series of tetrahedral Pt3X cluster models.

Download Full-text

A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

Molecular Physics ◽

10.1080/00268976.2015.1059959 ◽

2015 ◽

Vol 113 (17-18) ◽

pp. 2842-2854 ◽

Cited By ~ 24

Author(s):

Arindam Bankura ◽

Biswajit Santra ◽

Robert A. DiStasio ◽

Charles W. Swartz ◽

Michael L. Klein ◽

...

Keyword(s):

Density Functional Theory ◽

Systematic Study ◽

Density Functional ◽

Van Der Waals ◽

Chloride Ion ◽

Ion Solvation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

Download Full-text

A Time-Dependent Density Functional Theory Investigation of the Spectroscopic Properties of the β-Subunit in C-Phycocyanin

The Journal of Physical Chemistry B ◽

10.1021/jp064734v ◽

2006 ◽

Vol 110 (37) ◽

pp. 18665-18669 ◽

Cited By ~ 13

Author(s):

Yanliang Ren ◽

Jian Wan ◽

Xin Xu ◽

Qingye Zhang ◽

Guangfu Yang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Properties ◽

Time Dependent ◽

Β Subunit ◽

Functional Theory ◽

Dependent Density

Download Full-text

Modeling the MoFe Nitrogenase System with Broken Symmetry Density Functional Theory

Nitrogen Fixation - Methods in Molecular Biology ◽

10.1007/978-1-61779-194-9_19 ◽

2011 ◽

pp. 293-312 ◽

Cited By ~ 11

Author(s):

Gregory M. Sandala ◽

Louis Noodleman

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Broken Symmetry ◽

Functional Theory

Download Full-text

Spectroscopic Properties Obtained from Time-Dependent Density Functional Theory (TD-DFT)

Encyclopedia of Inorganic Chemistry ◽

10.1002/0470862106.ia600 ◽

2009 ◽

Cited By ~ 1

Author(s):

Jochen Autschbach

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Properties ◽

Time Dependent ◽

Functional Theory ◽

Td Dft ◽

Dependent Density

Download Full-text

Energy decomposition analysis based on broken symmetry unrestricted density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5114611 ◽

2019 ◽

Vol 151 (24) ◽

pp. 244106 ◽

Cited By ~ 4

Author(s):

Zhen Tang ◽

Zhen Jiang ◽

Hongjiang Chen ◽

Peifeng Su ◽

Wei Wu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Decomposition Analysis ◽

Broken Symmetry ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Functional Theory

Download Full-text