Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin–Orbit Effects

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b10996 ◽

2015 ◽

Vol 119 (51) ◽

pp. 12892-12905 ◽

Author(s):

Sebastian Gohr ◽

Peter Hrobárik ◽

Michal Repiský ◽

Stanislav Komorovský ◽

Kenneth Ruud ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Hyperfine Coupling ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hybrid Functionals

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Density Functional Theory Calculations of Vibrational Circular Dichroism in Transition Metal Complexes: Identification of Solution Conformations and Mode of Chloride Ion Association for (+)-Tris(ethylenediaminato)cobalt(III)†

The Journal of Physical Chemistry A ◽

10.1021/jp015519b ◽

2002 ◽

Vol 106 (14) ◽

pp. 3560-3565 ◽

Author(s):

Teresa B. Freedman ◽

Xiaolin Cao ◽

Daryl A. Young ◽

Laurence A. Nafie

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Ion Association ◽

Chloride Ion ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory

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New azo‐azomethine‐based transition metal complexes: Synthesis, spectroscopy, solid‐state structure, density functional theory calculations and anticancer studies

Applied Organometallic Chemistry ◽

10.1002/aoc.4954 ◽

2019 ◽

Vol 33 (7) ◽

Author(s):

Fatma Sahan ◽

Muhammet Kose ◽

Ceylan Hepokur ◽

Duran Karakas ◽

Mukerrem Kurtoglu

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

State Structure ◽

Functional Theory ◽

Structure Density

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An Investigation of Chlorine Ligands in Transition-Metal Complexes via 35Cl Solid-State NMR and Density Functional Theory Calculations

Inorganic Chemistry ◽

10.1021/ic501004u ◽

2014 ◽

Vol 53 (18) ◽

pp. 9581-9597 ◽

Author(s):

Christopher A. O’Keefe ◽

Karen E. Johnston ◽

Kiplangat Sutter ◽

Jochen Autschbach ◽

Régis Gauvin ◽

...

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Solid State Nmr ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00208 ◽

2021 ◽

Author(s):

Chen Zhou ◽

Dihua Wu ◽

Laura Gagliardi ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Zeeman Effect ◽

Functional Theory ◽

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Ability of fullerenes to act as ?6 ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study

Journal of Computational Chemistry ◽

10.1002/jcc.1138 ◽

2001 ◽

Vol 22 (16) ◽

pp. 1881-1886 ◽

Author(s):

Sor-Koon Goh ◽

Dennis S. Marynick

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube models

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06024f ◽

2017 ◽

Vol 19 (43) ◽

pp. 29068-29076 ◽

Author(s):

Yu-Te Chan ◽

Ming-Kang Tsai

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Co2 Reduction ◽

Functional Theory ◽

Square Planar ◽

Planar Transition

The CO2 reduction capabilities of transition-metal-chelated nitrogen-substituted carbon nanotube models (TM-4N2v-CNT, TM = Fe, Ru, Os, Co, Rh, Ir, Ni, Pt or Cu) are characterized by density functional theory.

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Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6

Chemical Physics ◽

10.1016/j.chemphys.2009.05.006 ◽

2009 ◽

Vol 361 (1-2) ◽

pp. 49-60 ◽

Author(s):

M. Stener ◽

G. Fronzoni ◽

P. Decleva

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Giant Resonances ◽

Functional Theory ◽

Dependent Density

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Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00763 ◽

2015 ◽

Vol 11 (12) ◽

pp. 5804-5809 ◽

Author(s):

Yu Zhang ◽

Shaul Mukamel ◽

Munira Khalil ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Emission Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Dependent Density

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Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct800172j ◽

2008 ◽

Vol 4 (9) ◽

pp. 1449-1459 ◽

Author(s):

Michael Bühl ◽

Christoph Reimann ◽

Dimitrios A. Pantazis ◽

Thomas Bredow ◽

Frank Neese

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Functional Theory

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Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches

The Journal of Chemical Physics ◽

10.1063/1.1999631 ◽

2005 ◽

Vol 123 (7) ◽

pp. 074102 ◽

Author(s):

Eliseo Ruiz ◽

Antonio Rodríguez-Fortea ◽

Javier Tercero ◽

Thomas Cauchy ◽

Carlo Massobrio

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Exchange Coupling ◽

Density Functional ◽

Basis Set ◽

Functional Theory ◽

Theory Comparison

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