Comparison of the Structure and Stability of New α-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental

Vitor Rosa; Carla I. M. Santos; Richard Welter; Gabriel Aullón; Carlos Lodeiro; Teresa Avilés

doi:10.1021/ic100450y

Comparison of the Structure and Stability of New α-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental

Inorganic Chemistry ◽

10.1021/ic100450y ◽

2010 ◽

Vol 49 (19) ◽

pp. 8699-8708 ◽

Cited By ~ 31

Author(s):

Vitor Rosa ◽

Carla I. M. Santos ◽

Richard Welter ◽

Gabriel Aullón ◽

Carlos Lodeiro ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Structure And Stability ◽

Theory Versus ◽

Diimine Complexes

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Structure and stability of AlnMgm (n = 4–8, m = 1–3) clusters: Genetic algorithm and density functional theory approach

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.02.006 ◽

2018 ◽

Vol 1128 ◽

pp. 15-23 ◽

Cited By ~ 2

Author(s):

Jieqiong Wang ◽

Ning Du ◽

Hongshan Chen

Keyword(s):

Genetic Algorithm ◽

Density Functional Theory ◽

Density Functional ◽

Theory Approach ◽

Functional Theory ◽

Structure And Stability

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Structure and stability of theSi(331)−(12×1)surface reconstruction investigated with first-principles density functional theory

Physical Review B ◽

10.1103/physrevb.80.214102 ◽

2009 ◽

Vol 80 (21) ◽

Cited By ~ 10

Author(s):

Corsin Battaglia ◽

Giovanni Onida ◽

Katalin Gaál-Nagy ◽

Philipp Aebi

Keyword(s):

Density Functional Theory ◽

Surface Reconstruction ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Structure And Stability

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Molecular structure and vibrational IR spectra of the system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(95)09075-4 ◽

1996 ◽

Vol 376 (1-3) ◽

pp. 325-342 ◽

Cited By ~ 22

Author(s):

Józef S. Kwiatkowski ◽

Jerzy Leszczynski

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Theory Versus

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Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.107912 ◽

2021 ◽

Vol 106 ◽

pp. 107912

Author(s):

Maha Laajimi ◽

Houcine Ghalla ◽

Safa Mtiri

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Potassium Cation ◽

Functional Theory ◽

Helium Clusters ◽

Theory Versus

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Electronic Structure and Stability of Lead-free Hybrid Halide Perovskites: A Density Functional Theory Study

Journal of Shanghai Jiaotong University (Science) ◽

10.1007/s12204-018-1926-9 ◽

2018 ◽

Vol 23 (1) ◽

pp. 202-208

Author(s):

Jiayi Wu ◽

Wen Qi ◽

Zhe Luo ◽

Ke Liu ◽

Hong Zhu

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Lead Free ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structure And Stability ◽

Halide Perovskites

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Structure and stability of Fe2C phases from density-functional theory calculations

Scripta Materialia ◽

10.1016/j.scriptamat.2010.04.042 ◽

2010 ◽

Vol 63 (4) ◽

pp. 418-421 ◽

Cited By ~ 40

Author(s):

C.M. Fang ◽

M.A. van Huis ◽

H.W. Zandbergen

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Structure And Stability

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Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio

The Journal of Chemical Physics ◽

10.1063/1.3264570 ◽

2009 ◽

Vol 131 (22) ◽

pp. 224316 ◽

Cited By ~ 12

Author(s):

Samir Zein ◽

Mahboubeh Poor Kalhor ◽

Liviu F. Chibotaru ◽

Henry Chermette

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Heisenberg Exchange ◽

Theory Versus ◽

Exchange Constants ◽

Magnetic Compounds

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Isotropic-polar phase transitions in an amphiphilic fluid: Density functional theory versus computer simulations

Physical Review E ◽

10.1103/physreve.87.012313 ◽

2013 ◽

Vol 87 (1) ◽

Cited By ~ 9

Author(s):

Stefano Giura ◽

Bence G. Márkus ◽

Sabine H. L. Klapp ◽

Martin Schoen

Keyword(s):

Density Functional Theory ◽

Phase Transitions ◽

Computer Simulations ◽

Density Functional ◽

Polar Phase ◽

Fluid Density ◽

Functional Theory ◽

Theory Versus

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Electronic structure and stability of hydrogen defects in diamond and boron doped diamond: A density functional theory study

Computational Materials Science ◽

10.1016/j.commatsci.2014.03.022 ◽

2014 ◽

Vol 89 ◽

pp. 257-263 ◽

Cited By ~ 2

Author(s):

Ashutosh Upadhyay ◽

Akhilesh Kumar Singh ◽

Amit Kumar

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Study ◽

Boron Doped Diamond ◽

Functional Theory ◽

Structure And Stability ◽

Boron Doped ◽

Hydrogen Defects

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Erratum to “Electronic structure and spectra of ruthenium diimine complexes by density functional theory and INDO/S. Comparison of the two methods” [J. Organomet. Chem. 635 (2001) 187–196]

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(02)01699-6 ◽

2002 ◽

Vol 659 (1-2) ◽

pp. 202 ◽

Cited By ~ 7

Author(s):

Sergei I Gorelsky ◽

A.B.P Lever

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Functional Theory ◽

Diimine Complexes ◽

Ruthenium Diimine Complexes

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Comparison of the Structure and Stability of New α-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental

Structure and stability of AlnMgm (n = 4–8, m = 1–3) clusters: Genetic algorithm and density functional theory approach

Structure and stability of theSi(331)−(12×1)surface reconstruction investigated with first-principles density functional theory

Molecular structure and vibrational IR spectra of the system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method

Electronic Structure and Stability of Lead-free Hybrid Halide Perovskites: A Density Functional Theory Study

Structure and stability of Fe2C phases from density-functional theory calculations

Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio

Isotropic-polar phase transitions in an amphiphilic fluid: Density functional theory versus computer simulations

Electronic structure and stability of hydrogen defects in diamond and boron doped diamond: A density functional theory study

Erratum to “Electronic structure and spectra of ruthenium diimine complexes by density functional theory and INDO/S. Comparison of the two methods” [J. Organomet. Chem. 635 (2001) 187–196]

Structure and stability of AlnMgm (n = 4–8, m = 1–3) clusters: Genetic algorithm and density functional theory approach