DFT

Publicação

Structure and Torsional Potential of p-phenyl-thiophene: A Theoretical Comparative Study

Energy Gap of alpha,alpha'-substituted oligothiophenes from Semiempirical, Ab initio and Density Functional Methods

Ab Initio and Density Functional Study of the 5-pentacyclo[6.2.1.13,6.02,7.04,10]dodecyl Cation. A Symmetrical u-hydride Bridged Carbocation

Structure and Electronic Properties of Cyanothiophene Derivatives: A Theoretical Ab initio and DFT Study

Magnetic exchange interaction between paramagnetic transition metal ions and radical ligands. A 9,10-dioxophenanthrenesemiquinonato adduct of a nickel(ii)¿tetraazamacrocycle complex and DFT description

Geometrical and Vibrational DFT Studies of HOBr.(H2O)n Clusters

Crystal and Molecular Structure and Magnetic Exchange Properties of Bis(di- μ -ethoxo-bis(3,5-di- tert -butylsemiquinonato)dicopper(II)) Complex. A Synergy between DFT and Experimental Magnetochemistry

Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations

Structure and Electronic Properties of Alkylthiophenes coupled by HT-HT and HH-TT- Regioselectivity

Relative Pka Determination for Histamine

An Investigation of the Dispersion Forces in Weakly Bound Complexes using Ab initio, Density Functional Theory and Multipole Expansion Methods

Structural and Electronic Behavior of Unprecedent Five-coordinate Iron(III) and Gallium (III) Complexes with a New Phenol-rich Electroactive Ligand

Electronic effects of electron-donating and -withdrawing groups in model complexes for iron-tyrosine-containing metalloenzymes

Conformational Analysis of 8-Oxabicyclo[3.2.1]Oct-6-en-3-one Derivativatives by NMR and Theoretical Calculations

Divacancies in Graphene and Carbon Nanotubes

Rearrangement, Nucleophilic Substitution and Halogen Switch Reactions of Alkyl Halides over NaY Zeolite: Formation of the Bicyclobutonium Cation Inside the Zeolite Cavity

DFT studies of structure and vibrational frequencies of isotopically substituted diamin uranyl nitrate using relativistic effective core potentials

Structure and Properties of the New Complexes of Platinum (Ii) with the Chemically Modified Tetracycline Cmt-3: A Theoretical DFT Study

Density Functional Theory studies on interactions of phosphoryl ligands with the Ca2+ cation: Affinity and associated parameters

Density Functional Theory studies on interactions of phosphoryl ligands with the Ca2+ cation: Affinity and associated parameters

Experimental and Theoretical Investigation of Epoxide Quebrachitol Derivatives Through Spectroscopic Analysis

DFT Study of the Full Catalytic Cycle for the Propene Hydroformylation Catalyzed by a Heterobimetallic HPt(SnCl3)(Ph3)2 Model Catalyst.

Broken Symmetry Density Functional Study of a Mixed-Valence Unsymmetrical Dinuclear Iron Complex

An Investigattion of the BSSE Effects on Ab Initio and DFT Interaction Energies for the Cisplatin-Water Complexes using Effective Core Potential

A Promiscuous Dicopper(II) System Promoting the Hydrolysis of Bis(2,4-Dinitrophenyl)Phosphate:

Theoretical Study of Molecular Wires formed from Polythiophenes and Cyclodextrins

Quantum Chemical Study of Cisplatin-Water Complexes: An Investigation on the Nature of the Intermolecular Interactions

Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg2+ cation for phosphoryl ligands

Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands

Energetics and stability of vacancies in carbon nanotubes

Enhanced nonlinearites of functionalized single wall carbon nanotubes with diethynylsilane derivatives

Donor-Acceptor Diethynylsilane Oligomers: A Second-Order Nonlinear Optical Material

DFT Study of the Ligand Effects on the Regioselectivity of the Insertion Reaction of Olefins in the Complexes [HRh(CO)2(PR3)(L)] (R=H, F, Et, Ph, OEt, OPh and L= Propene, Styrene).

Interaction between alkaline earth cations and oxo ligands: a DFT study of the affinity of Mg2+ for carbonyl ligands

Interaction between alkaline earth cations and oxo ligands: a DFT study of the affinity of Mg2+ for carbonyl ligands

Density Functional Theory studies on interactions of phosphoryl ligands with a pentaaqua Ca2+ complex: Bond interaction analysis

DFT study of cisplatin@carbon nanohorns complexes

Coordination Ability of Polyether and Polyamine Ligands: A Density Functional Theory Study of First- and Second-Row Transition Metals

Density Functional Theory Study of the Effects of Substituents on the 13 C NMR Chemical Shifts of Asphaltene Model Compounds

Computational Study of the Effect of Dispersion Interactions on the Thermochemistry of Aggregation of Fused Polycyclic Aromatic Hydrocarbons as Model Asphaltene Compounds in Solution

A Quantum Chemistry Study for Ionic Liquids Applied to Gas Capture and Separation

The effect of methoxy group rotation and hydrogen bonding on the redox properties of ubiquinone

Computational study of the interaction between the [Pb(H2O)3]2+ cation with ligands containing oxygen, nitrogen and sulfur donor atoms

Vibrational spectroscopy of lapachol, α- and β-lapachone: Theoretical and experimental elucidation of the Raman and infrared spectra

Structure and toxicity of clozapine and olanzapine on agranulocytosis

Theoretical Study of the Interaction of 1,2-Dithiolene Ligands with the Mg2+ and Ca2+ Aquacations: Electronic, Geometric and Energetic Analysis

Structural Analysis of High-Spin States of S0-S4 at OEC Complex: A Theoretical Approach of Small Models

Structural analysis of flavonoids in solution through DFT 1 H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

Novel Co III complexes containing fluorescent coumarin-N-acylhydrazone hybrid ligands: Synthesis, crystal structures, solution studies and DFT calculations

First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers

Design of Molecular Building Blocks for the Development of Nickel(II)-Chelating Agents

Theoretical investigation of the photophysical properties of donor-acceptor dyes containing coumarin and naphthoquinone moieties linked by an aminomethylene bridge

Theoretical investigation on the molecular inclusion process of urease inhibitors into p -sulfonic acid calix[4,6]arenes

Inclusion complexes between cisplatin and oxidized carbon nanostructures: A theoretical approach

Experimental and DFT evaluation of the 1 H and 13 C NMR chemical shifts for calix[4]arenes

Estudo teórico da eficiência de inibidores orgânicos de corrosão derivados do benzimidazol

An Esculetin-Cobalt(III) Archetype for Redox-Activated Drug Delivery Platforms with Hypoxic Selectivity

A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis

Structure and bonding in triorganotin chlorides: a perspective from energy decomposition analysis

Experimental and Theoretical Study of LiMn2O4 Synthesized by the Solution Combustion Method Using Corn Starch as Fuel

Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3-dithiole-2-thione-4,5-dithiolate ligand on TiO2(101) surface from first-principles calculations

DFT Study of The Interaction between the Ni2+ and Zn2+ Metal Cations and The 1,2-Dithiolene Ligands: Electronic, Geometric and Energetic Analysis

Alternative Non-Ionic Pathway for Uncatalyzed Prins Cyclization: DFT Approach

What are the preferred CeO2 exposed planes for the synthesis of dimethyl carbonate? Answers from theory and experiments

Experimental and Theoretical Study of LiMn2O4 Synthesized by the Solution Combustion Method Using Corn Starch as Fuel

Estudo teórico da relação dos orbitais de fronteira com eficiência de inibição de compostos modelo de derivados da 2-Aminopirazina

A theoretical investigation on the encapsulation process of mepivacaine into β-cyclodextrin

Quantum chemical investigation of beta-CD-catechin flavonoid encapsulation in solution through NMR analysis: an adequate controlled drug-delivery system

Nonlinear Optical and Spectroscopical Properties of Functionalized Oligoanilines

Conformational analysis and reactivity of naringenin

Comparative study of oxazolidine and imidazolidine compounds as inhibitors of SAE 1020 steel corrosion in aqueous HCl solution

Cisplatin release from inclusion complex formed by oxidized carbon nanotube: A DFT study

1 H and 195 Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

Pesquisador

Eluzir Pedrazzi Chacon

Possui graduação em Licenciatura em Química (1985), em Bacharelado em Química (1985) e em Química Industrial (1987) pela Universidade Federal Fluminense, mestrado em Geociências (1990) e doutorado em Química Orgânica pela Universidade Federal Fluminense (2007). É professora Titular da Universidade Federal Fluminense, exercendo suas atividades didático-pedagógicas no Departamento de Química Inorgânica, na Pós-graduação em Ensino de Ciências da Natureza (Mestrado Profissional) e no Centro de Divulgação de Ciências da UFF - Casa da Descoberta.