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Journal of Physical Chemistry A, ISSN 1089-5639, 08/2018, Volume 122, Issue 32, pp. 6532 - 6545
We demonstrate that DFT-based calculations can provide straightforward means to analyze the effect of aggregation on the optical properties of regioregular... 
PHOTOEXCITATIONS | EXCITON MODEL | ENERGY | LONGEST OLIGOTHIOPHENES | LENGTH | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MECHANISMS | SPECTRA | OLIGOMERS | SINGLET | MOLECULES | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 04/2007, Volume 46, Issue 8, pp. 3154 - 3165
By means of Delta-SCF and time-dependent density functional theory (DFT) calculations on [Ru(LL)3]2+ (LL = bpy = 2,2'-bipyridyl or bpz = 2,2' -bipyrazyl)... 
Quantum Theory | Models, Chemical | Pyridines - chemistry | Models, Molecular | Ligands | Organometallic Compounds - chemistry | Molecular Structure | Ruthenium - chemistry | Photochemistry | or physical chemistry | Inorganic chemistry | Chemical Sciences | Theoretical and
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 03/2018, Volume 137, Issue 3
Extensive experimental data covering 40 years of research are available on Ru(bpy) 3 2+ and Ru(tpy) 2 2+ , which are the archetypes of inorganic... 
Energy barriers | Theoretical photochemistry | Ruthenium | Photophysics | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 06/2016, Volume 55, Issue 11, pp. 5089 - 5091
In this study, we examine a large range of organometallic iron(II) complexes with the aim of computationally identifying the most promising ones in terms of... 
SENSITIZED SOLAR-CELLS | FE(II) COMPLEXES | LIGANDS | POLYPYRIDINES | LIGHT | CHARGE-TRANSFER STATES | PHOTOSENSITIZATION | EXCITED-STATE LIFETIME | TIO2 | CHEMISTRY, INORGANIC & NUCLEAR | Computational chemistry | Usage | Iron compounds | Optical properties | Analysis | Chemical properties | Electron transport | Inorganic chemistry | Chemical Sciences
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2017, Volume 13, Issue 12, pp. 6120 - 6130
The N -> O linkage photoisomerization mechanism in a ruthenium nitrosyl complex, [RuCl(NO)(py)(4)](2+), for which a quasicomplete photoconversion between the... 
PERTURBATION-THEORY | ABSORPTION-SPECTROSCOPY | EXCITED-STATE | TRANSITION-METAL-COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NITRIC-OXIDE | CHEMISTRY, PHYSICAL | NO DONORS | SULFOXIDE COMPLEXES | DENSITY-FUNCTIONAL THEORY | CHARGE-TRANSFER | INDUCED METASTABLE STATES | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
INORGANIC CHEMISTRY, ISSN 0020-1669, 07/2014, Volume 53, Issue 13, pp. 6752 - 6760
A mechanistic study of the intramolecular S -> O linkage photoisomerization in the cis and trans isomers of [Ru(bpy)(2)(DMSO)(2)](2+) was performed using... 
ELECTRON-TRANSFER | MOLECULAR-ORBITAL METHODS | EFFECTIVE CORE POTENTIALS | DIMETHYLSULFOXIDE COMPLEXES | ISOMERIZATION | RUTHENIUM | STATE | BASIS-SETS | MODEL | ROOM-TEMPERATURE LUMINESCENCE | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2009, Volume 131, Issue 18, pp. 184308 - 184308-9
We present in this article a detailed study of the photophysics of the Ru ( bpy ) 3 2 + complex based on a formalism using density functional theory and an a... 
Journal Article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), ISSN 1432-881X, 03/2018, Volume 137, Issue 3, p. 1
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s00214-018-2216-1 Extensive... 
Analysis | Density functionals | Activation energy
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 3/2018, Volume 137, Issue 3, pp. 1 - 11
Extensive experimental data covering 40 years of research are available on Ru(bpy)32+ and Ru(tpy)22+, which are the archetypes of inorganic photochemistry. The... 
Theoretical and Computational Chemistry | Energy barriers | Chemistry | Ruthenium | Physical Chemistry | Atomic/Molecular Structure and Spectra | Theoretical photochemistry | Inorganic Chemistry | Photophysics | Organic Chemistry
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 40, pp. 27765 - 27778
Journal Article
Dalton Transactions, ISSN 1477-9226, 11/2014, Volume 43, Issue 42, pp. 15898 - 15905
The abundance and low toxicity of iron with respect to ruthenium would certainly make it valuable for photophysical applications if one could circumvent its... 
SPIN-CROSSOVER | RU-II COMPLEXES | EXCITED-STATE | ELECTROCHEMICAL PROPERTIES | COMPUTATIONAL EXPLORATION | TRANSITION-METAL-COMPLEXES | CYCLOMETALATED COMPLEXES | PHOTOISOMERIZATION | RUTHENIUM | LIGAND | CHEMISTRY, INORGANIC & NUCLEAR | Ruthenium | Toxicity | Mathematical analysis | Abundance | Ground state | Iron | Excitation | Indicators | Chemical Sciences
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 12/2013, Volume 52, Issue 23, pp. 13369 - 13374
The ground and excited states of iron(II) bis(dipyridylbenzene) were probed by means of DFT and TDDFT. In comparison to the well-known Fe(tpy)2(2+), this... 
Quantum Theory | Pyridines - chemistry | Models, Molecular | Ferrous Compounds - chemistry | Benzene Derivatives - chemistry | Spectrophotometry | Photochemistry
Journal Article
New Journal of Chemistry, ISSN 1144-0546, 2016, Volume 40, Issue 9, pp. 7326 - 7337
New A-D-A-D-A unsophisticated small molecules based on benzothiadiazole and thiophene were designed and synthesized in a two-step pathway, involving the... 
PCPDTBT | DESIGN | SOLAR-CELLS | CONJUGATED POLYMERS | PERFORMANCE | OLIGOTHIOPHENE | ENABLES | DERIVATIVES | EFFICIENCY | THIOPHENE | CHEMISTRY, MULTIDISCIPLINARY | Chemical Sciences
Journal Article
Applied Physics Letters, ISSN 0003-6951, 03/2014, Volume 104, Issue 10, p. 103302
Journal Article
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