Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 28 for “"TD-DFT"”.
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Development of New Computational Approaches to Predict the UV-Vis Behavior of Charge Transfer Organic Dyes and Application to Novel Silole Containing Dyes
… of time-dependent density functional theory (TD-DFT) predictions regarding the UV-Vis absorbance of organic dyes. This work also presents the study of three new dyes that incorporate a novel functionality into their structure using the new computational methods. The first improved method was …
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Estudio de propiedades de compuestos de Au(I) y Au(III) con ligandos N-dadores
… y teóricamente a nivel CASSCF/CASPT2 y DFT/TD-DFT la luminiscencia dual del ligando 4-(dimetilamino)piridina. Los resultados permiten validar el empleo de los cálculos DFT/TD-DFT para este tipo de análisis, lo que permite, a su vez, aplicarlos en el estudio de sistemas moleculares más …
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Synthesis, structure and spectroscopic investigations of luminescent heterobimetallic gold(I)-Rhodium(I) species
… and time-dependent density functional theory (TD-DFT) calculations. 2-5 are intensely luminescent at 77 K, with 4 and 5 exhibiting "dual emission."
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Quantum Chemical Studies for the Engineering of Metal Organic Materials
… PM7 Hamiltonian and, Density Functional Theory (DFT) to predict the geometry and electronic structure of the ground state, and Time Dependent DFT (TD-DFT) to predict the excited states and the optical properties. The molecular absorption capacity of aldoxime coordinated Zn(II) based MOMs …
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Diseño de sistemas pentafluorofenil-ciclometalados de PtII y PtIV. Estudio de sus propiedades
… ópticas, con ayuda de cálculos teóricos DFT y TD-DFT, de todos los derivados. Además, se estudia la citotoxicidad y localización celular por microscopía de fluorescencia de algunos de los derivados de Pt(II) en dmso. En el tercer Capítulo, se describe la síntesis y caracterización de …
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Synthesis and Computational Studies of a New Class of Lanthanide Niobate Cluster : [Ln<sub>4</sub>(H<sub>2</sub>O)<sub>8</sub>(SO<sub>4</sub>)<sub>5</sub>(NbO<sub>3</sub>)<sub>2</sub>]+3H<sub>2</sub>O; Ln= Dy, Tb
… and time-dependent density functional theory (TD-DFT) was used to provide insight into photo-induced electronic transitions. Supporting computational methods that are currently being developed for modeling these emerging cluster systems are described.</p>
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Ab-initio molecular dynamics studies of laser- and collision-induced processes in multielectron diatomics, organic molecules and fullerenes
… with time-dependent density functional theory (TD-DFT) in basis expansion. Depending on the actual system and physical process, well suited basis sets for the Kohn-Sham orbitals has to be chosen. For the ionization process a novel absorber acting in the energy space as well as additional basis …
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Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis
… corannulene as the final product. The TD-DFT calculation and laser flash photolysis study were applied to propose the conformation of complex. The structure of halogenated corannulene was confirmed by comparing the NMR spectra to the standard compound.</p>
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Compuestos fotoluminiscentes de Pt(II) y Pt(II)-Pb(II): modulación de sus propiedades
… molécula dadora. Se han llevado a cabo cálculos TD-DFT con objeto de comprender la naturaleza de las transiciones y el comportamiento vapoluminiscente, vapocrómico y mecanocrómico de algunos de los sistemas.
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Sistemas de Pt(II) y Pt(IV) basados en cromóforos 2-arilbenzotiazol: propiedades ópticas y aplicaciones biológicas
… selected complexes, have been also studied by DFT and TD-DFT theoretical calculations to support the assignments. Finally, the potential as anticancer drugs and as biomarkers of selected complexes have been studied in collaboration with the CIBIR. In particular their cytotoxicity towards cancer …
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Reactivity and Photoactivity of Rhenium and Molybdenum Complexes: A Theoretical Study
… de la teoría del funcional de la densidad (DFT) y su variante dependiente del tiempo (TD-DFT) y de clústers acoplados (CC) combinados con diferentes bases de cálculo y métodos de simulación de Dinámica Molecular. Los efectos del disolvente se tuvieron en cuenta mediante modelos de …
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Complejos metal-carbeno de Fischer nitrogenados: Mecanismos fotoquímicos y propiedades fotofísicas
… la forma de los espectros de absorción teóricos (TD-DFT) del alcoxicarbeno 4 y del iminocarbeno 11 con los espectros UV-visible. Se mide la luminiscencia de varios complejos alcoxi e iminocarbeno de Cr y W. Por último, se detecta por LFP una especie excitada triplete procedente del iminocarbeno …
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Ultrafast electron transfer and intersystem crossing in bimetallic molecules
… by time-dependent density functional theory (TD-DFT) find evidence of long-lived FeII ligand-field excited states, suggesting that the MMCT state decays by subpicosecond ISC and back ET (BET). Using synchrotron-based K-edge X-ray transient absorption (XTA), the longest-lived excited state is …
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Mixed-ligand diruthenium complexes: theoretical modelling and interpretation of electronic absorption spectra
… using time-dependent density functional theory (TD-DFT) calculations that utilize the PBE/LANL2DZ level of theory and an Integral Equation Formalism Polarizable Continuum (IEF-PCM) solvent model using water, DCM and DMSO. Calculation of natural transition orbitals (NTOs) and spectrum …
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Describing Charge Transfer in Extended Donor-Acceptor Systems with Density Functional Theory
… of (time-dependent) density functional theory ((TD)DFT) that traditional functionals severely underestimate charge transfer (CT) excitations. In particular, the theoretical description of donor-acceptor (DA) systems is plagued by this shortcoming. DA systems are frequently used as light absorbing …
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Estudio de complejos de oro(I) y ligandos nucleobase hidrosolubles: propiedades ópticas e hidrogelificación
… la emisión a partir de cálculos computacionales DFT y TD-DFT. Por último, se ha estudiado en profundidad el proceso de redistribución de ligandos que experimenta el derivado [{Au(PMe3)}2(1N,S-2-tiocitosinato)](CF3CO2) en disolución acuosa mediante medidas resueltas en el tiempo de …
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Quantum-Mechanical Investigations of Excited State and Catalytic Properties of Organic Luminophores and Zeolites
… for this group of systems is obtained using DFT functionals with an exact Hartree-Fock exchange of 0-10%. The intensities of the pyronin fluorophores are determined by TD-DFT calculations of interconversion barriers and energies between structures on the lowest excited singlet (S1) surface …
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Sistemas Luminiscentes Ciclometalados de Pt e Ir con Cromóforos 2-Arilbenzotiazol: Aplicaciones Biológicas y Fotocatalíticas
… also been compared and examined by theoretical TD- DFT calculations. This study suggest that phosphine ligands exert scarce or no influence on the excited states and that the Pt(II) compounds exhibit greater metallic contribution in the electronic transitions involved in their optical properties …
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Charge and excitation-energy transfer in time-dependent density functional theory
… In principle, density functional theory (DFT) and time-dependent density functional theory (TDDFT) appear as natural choices to study the relevant sizable molecules on a first-principles scale at bearable computational cost. However, the application of standard local and semilocal density …
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Towards Combined Computational and Experimental Studies on Toxicity of Silver Nanoparticles
… voltammetry and absorption spectroscopy that use DFT and TD-DFT, respectively, were improved to provide more accurate electronic and optical properties. Cyclopenta-fused polycyclic hydrocarbons (CP-PAHs) with available experimental data for HOMO, LUMO, ΔEgap and absorption spectra and have …
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