Formation of Coinage-Metal···Fullerene Adducts. Evaluation of the Interaction Nature between Triangular Coinage Metal Complexes (M3= Cu, Ag, and Au) and C60through Relativistic Density Functional Theory Calculations

Metal Complexes ◽

Density Functional ◽

Functional Theory ◽

Coinage Metal

A Joint Study on Juglone Metal Complexes by InfraredÂ Spectroscopy and Density Functional Theory Calculations

10.3390/ecsoc-17-e005 ◽

2013 ◽

Author(s):

Ines Mancini ◽

Andrea Defant ◽

Costantino Tomasi

Keyword(s):

Metal Complexes ◽

Density Functional ◽

Functional Theory ◽

Joint Study

Preferential Location of Coinage Metal Dopants (M = Ag or Cu) in [Au25–xMx(SC2H4Ph)18]−(x∼ 1) As Determined by Extended X-ray Absorption Fine Structure and Density Functional Theory Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp5085372 ◽

2014 ◽

Vol 118 (43) ◽

pp. 25284-25290 ◽

Cited By ~ 69

Author(s):

Seiji Yamazoe ◽

Wataru Kurashige ◽

Katsuyuki Nobusada ◽

Yuichi Negishi ◽

Tatsuya Tsukuda

Keyword(s):

Fine Structure ◽

Density Functional ◽

Functional Theory ◽

Coinage Metal ◽

X Ray ◽

Absorption Fine ◽

Preferential Location ◽

X Ray Absorption

Vibrational spectra of phthalazine by density functional theory calculations and assignment of its metal complexes

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.12.001 ◽

2005 ◽

Vol 717 (1-3) ◽

pp. 171-178 ◽

Cited By ~ 5

Author(s):

M. Kurt ◽

Ş. Yurdakul

Keyword(s):

Metal Complexes ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory

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 ◽

Cited By ~ 53

Author(s):

Teresa B. Freedman ◽

Xiaolin Cao ◽

Daryl A. Young ◽

Laurence A. Nafie

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Ion Association ◽

Chloride Ion ◽

Vibrational Circular Dichroism ◽

Functional Theory

Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes

Journal of Computational Chemistry ◽

10.1002/jcc.21385 ◽

2009 ◽

pp. NA-NA ◽

Cited By ~ 2

Author(s):

Jason P. Holland ◽

Jennifer C. Green

Keyword(s):

Metal Complexes ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Exchange Correlation ◽

Dependent Density

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) ◽

Cited By ~ 4

Author(s):

Fatma Sahan ◽

Muhammet Kose ◽

Ceylan Hepokur ◽

Duran Karakas ◽

Mukerrem Kurtoglu

Keyword(s):

Solid State ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

State Structure ◽

Functional Theory ◽

Structure Density

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 ◽

Cited By ~ 30

Author(s):

Sebastian Gohr ◽

Peter Hrobárik ◽

Michal Repiský ◽

Stanislav Komorovský ◽

Kenneth Ruud ◽

...

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Hyperfine Coupling ◽

Spin Orbit ◽

Functional Theory ◽

Hybrid Functionals

Infrared spectra and density functional theory calculations of coinage metal disulfide molecules and complexes

Dalton Transactions ◽

10.1039/b902115a ◽

2009 ◽

pp. 4190 ◽

Cited By ~ 11

Author(s):

Xuefeng Wang ◽

Binyong Liang ◽

Lester Andrews

Keyword(s):

Infrared Spectra ◽

Density Functional ◽

Functional Theory ◽

Coinage Metal

Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

Materials Research Express ◽

10.1088/2053-1591/ab6922 ◽

2020 ◽

Vol 7 (1) ◽

pp. 016311

Author(s):

Anu ◽

Anurag Srivastava ◽

Mohd Shahid Khan

Keyword(s):

Thermodynamic Properties ◽

Metal Complexes ◽

Density Functional ◽

Functional Theory

Electrochemical, Linear Optical, and Nonlinear Optical Properties and Interpretation by Density Functional Theory Calculations of (4-N,N-Dimethylaminostyryl)-Pyridinium Pendant Group Associated with Polypyridinic Ligands and Respective Multifunctional Metal Complexes (RuIIor ZnII)

Inorganic Chemistry ◽

10.1021/ic900060d ◽

2009 ◽

Vol 48 (17) ◽

pp. 8120-8133 ◽

Cited By ~ 29

Author(s):

Frédéric Dumur ◽

Cédric R. Mayer ◽

Khuyen Hoang-Thi ◽

Isabelle Ledoux-Rak ◽

Fabien Miomandre ◽

...

Keyword(s):

Optical Properties ◽

Metal Complexes ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Pendant Group ◽

Functional Theory ◽

Linear Optical