List of works by Marilia J. Caldas

Ab Initio Study of Chemisorption Reactions for Carboxylic Acids on Hydrogenated Silicon Surfaces

article

Ab initio study of atomic oxygen adsorption on the Si surface

Ab-initio study of Coulomb-correlated optical properties in conjugated polymers

Anisotropy and size effects on the optical spectra of polycyclic aromatic hydrocarbons. ⬇️

scientific article published on 17 July 2014

Charge transport and radiative recombination in polythiophene crystals: a first-principles study

article

Competitive Chemisorption of Bifunctional Carboxylic Acids on H:Si(100): A First-Principles Study

Concavity Effects on the Optical Properties of Aromatic Hydrocarbons

Designing All-Graphene Nanojunctions by Covalent Functionalization

Effect of uniaxial strain on the excitonic properties of monolayer C 3 N : A symmetry-based analysis

scientific article published on 30 January 2023

Electronic and optical properties of doped TiO2 by many-body perturbation theory

scientific article published on 2 April 2019

Electronics and Optics of Graphene Nanoflakes: Edge Functionalization and Structural Distortions

Excitonic effects in graphene-like C 3 N

scientific article published on 23 March 2022

Interchain interaction and Davydov splitting in polythiophene crystals: An ab initio approach

article

Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GWapproach ⬇️

scholarly article in Physical Review B, vol. 92 no. 19, November 2015

Light-Emitting Polymers: a First-Principles Analysis of Singlet-Exciton Harvesting in PPV

Metastable transition of EL2 in GaAs: The electron-phonon-coupling channel

Optical Excitations and Field Enhancement in Short Graphene Nanoribbons

scientific article published on 16 March 2012

Optical Properties and Charge-Transfer Excitations in Edge-Functionalized All-Graphene Nanojunctions

scientific article published on 16 May 2011

Optical Properties of Bilayer Graphene Nanoflakes

Optical emission from small Si particles

Oxygen-mediated electron transport through hybrid silicon–organic interfaces

scientific article published on 02 June 2008

Quenching of low-energy optical absorption in bilayer C 3 N polytypes

scientific article published on 20 June 2023

Relationship between structural and optoelectronic properties in semiconducting polymers

Saturated carboxylic acids on silicon: a first-principles study

Spectroscopic characterization of schiff base-copper complexes immobilized in smectite clays

Tailoring of light emission properties of functionalized oligothiophenes

Tailoring optical properties and stimulated emission in nanostructured polythiophene

scientific article published on 14 May 2019

Tailoring the electronic properties of silicon with cysteine: A first-principles study

scholarly article in Physical Review B, vol. 72 no. 24, December 2005

Thermally Activated Delayed Fluorescence Mediated through the Upper Triplet State Manifold in Non-Charge-Transfer Star-Shaped Triphenylamine–Carbazole Molecules

scientific article published on 28 September 2018

Trimming Si surfaces for molecular electronics

Unraveling effects of disorder on the electronic structure ofSiO2from first principles

scholarly article in Physical Review B, vol. 81 no. 8, February 2010

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