BrainMap

Ana Maria Toader

Ph.D.

Researcher III - INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU

Researcher

Web of Science ResearcherID: AAD-2978-2019

Curriculum Vitae (16/04/2025)

Expertise & keywords

New Advances in Theoretical Understanding of Rare-Earth Emission. Fundaments for Applications by Rational Property Design. Call name: P 4 - Proiecte de cercetare exploratorie - PCE-2021
PN-III-P4-PCE-2021-1881 2022 - 2024

Role in this project:

Coordinating institution: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU

Project partners: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU (RO)

Affiliation:

Project website: https://www.icf.ro/pr_2022/NATURE/NATURE.html

Abstract:

As logic and logistic, the project is constructed from objectives related with the audacious and substantiated claim of being able to do realistic simulations and rational predictions with applicational relevance extrapolated in devising new lanthanide-based phosphors (scintillators) to be used in energy-saving lighting devices based on LED technology,

The project is built on the solid ground of pioneering breakthroughs in the subtle and difficult topic of lanthanide quantum chemistry. It is conceived as fundamental research, although the structure-property rationales are of true interest, as guidelines for synthetic and instrumental experiments. The methodological issues are implying non-routine first-principle calculations, deep insight in intriguing new aspects of chemical bonding and investment in phenomenological models (Ligand Field) with great heuristic power.

Critical analyses and fundamental theoretical developments in computational chemistry Call name: P 4 - Proiecte de Cercetare Exploratorie
PN-III-P4-ID-PCE-2016-0689 2017 - 2019

Role in this project:

Coordinating institution: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU

Project partners: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU (RO)

Affiliation: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU (RO)

Project website: http://www.icf.ro/pr_2016/PN-III-P4-ID-PCE-2016-0689/FC-PCE-2016.html

Abstract:

We advance audacious revisiting of backgrounds of computational chemistry, by key revisions of basis set conceptual and technical aspects and innovative contributions to the Density Functional Theory (DFT).

The Gaussian Type Orbitals (GTOs) were drawn at dawn of computational chemistry as replacement of Slater type functions. Initial compromises done in this view became, in meanwhile, hidden and overlooked, since the intense routine with GTOs seemed to act are quality warrantor. However, the drawbacks and limitations of GTOs are serious, denounced in actual project, altogether with a plan of rationales to cure the situation. A major issue is the tacit limitation of radial factors to r^l powers related with the l secondary quantum number of a given shell, impeding the account of radial profile at superior orbital levels. A good part of the rich bases are unnecessarily oversized patches to these limitations, while introducing the higher radial monomial factors is a better alternative. We also devised a strategy to tailor basis sets by equating the spectral terms with the help of Slater-Condon integrals, done by radial-angular factorization (a regularity obscured in GTO practice).

In DFT, we point the inconsistencies emerging from Local Density Approximation (LDA), assuming spherical symmetry of exchange hole, valid for homogenous electron gas, but offending the symmetry in atoms, when placed in general acentric position. The gradient corrected methods are only partly alleviating the effect. We propose a new principle, imposing, for atoms, exchange-correlation hole devised as spherical crust with sharp cusp profile. Conceiving the atomic body energy as continuous function of shell populations, we draw unprecedented strategies to asses DFT-alike energy derivatives based on experimental spectroscopy or multi-configuration calculations. The principle leads to a new generation of Density Functional Tight Binding (DFTB) approximate methods, best suited for nanoscale system

Molecular control over single-crystalline GaAs(hkl) surface electronic properties by using bio-thiols Call name: Exploratory Research Projects - PCE-2011 call
PN-II-ID-PCE-2011-3-0304 2012 - 2016

Role in this project:

Coordinating institution: Institutul de Chimie Fizica Ilie Murgulescu al Academiei Romane

Project partners: Institutul de Chimie Fizica Ilie Murgulescu al Academiei Romane (RO)

Affiliation: Institutul de Chimie Fizica Ilie Murgulescu al Academiei Romane (RO)

Project website: http://www.icf.ro/pr_2011/PN-II-ID-PCE-2011-3-0304.pps

Abstract:

The project aims to explore the control exerted by the adsorbed cysteine over the electronic properties of the GaAs (hkl) surfaces. Beside the thiol group that binds to substrate with high affinity, this small highly polar molecule owns carboxyl and amino functional groups whose intramolecular and intermolecular interactions with themselves or other ions present in its environment play a key role in determining adsorbate conformation and overlayer structure. The complexity of the interfacial phenomena accompanying its binding to GaAs (hkl) requires an interdisciplinary approach. This is mainly achieved by correlating the information concerning the interplay of the semiconductor surface states- and field-effects supplied by electrochemical impedance spectroscopy with that referring to the changes in the surface chemistry furnished by XPS and surface morphology provided by the fractal analysis of the AFM / STM images. UV-VIS-NIR and IR spectroellipsometry investigations on the surface morphology are also considered. Special attention will be focused on pH and doping effects as well as on the influence exerted by the metal cations (e.g. Ca2+/Mg+/ Ni2+), anions (e.g. Cl-) and redox probes (e.g. Fe(CN)63-/4- on the electrochemical properties of the self-assembled monolayer of cysteine on GaAs(hkl) electrodes. Electrochemical response of the cysteine-modified GaAs (hkl) electrodes in the presence of two important neurotransmitters (dopamine / epinephrine) will be also examined.

Electrochemical properties of the glutathione-covered Cu(hkl)electrodes Call name: Postdoctoral Research Projects - PD-2012 call
PN-II-RU-PD-2012-3-0086 2013 - 2015

Role in this project:

Coordinating institution: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU

Project partners: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU (RO)

Affiliation: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU (RO)

Project website: http://www.icf.ro/pr_2012/AMT.pdf

Abstract:

Functionalization of metallic surfaces with bioorganic molecular assemblies is of great interest, especially in the field of biosensors and biomimetics. In this context, the project is intended to explore the electrochemical response of the glutathione modified Cu(hkl) electrodes and its potential applications in neurotransmitters detection. The study of the self-assembled monolayer of glutathione on Cu(hkl) surfaces requires an analysis of the conformational structure of the adsorbed molecule, which is closely related to the action of an electroactive species in the electrolyte solution. The complexity of the interfacial phenomena requires an interdisciplinary approach. This is intended to be mainly achieved by correlating the information concerning the electrochemical reactivity of the glutathione-covered Cu(hkl) substrates available by cyclic (CV), differential pulse voltammetry (DPV), electrochemical impedance spectroscopy (EIS) and scanning electrochemical microscopy (SECM), the surface chemistry furnished by X-ray photoelectron spectroscopy (XPS) and surface morphology provided by atomic force microscopy (AFM). In addition, density functional theory (DFT) calculations will be made for a better understanding of adsorption process by taking into account different ionic forms of GSH (zwitterions, cations, anions) and possible orientations as well as the interaction between glutathione and neurotransmitters.

Optical and electrochemical properties of single crystalline GaAs(hkl) electrodes chemically modified Call name:
Grant CNCSIS 1190 2006 - 2008

Role in this project:

Coordinating institution: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU

Project partners: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU ()

Affiliation: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU ()

Project website:

Abstract:

Self assembled modified (SAM) semiconductor electrodes with thiols Call name:
2005 - 2007

Role in this project:

Coordinating institution: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU

Project partners: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU ()

Affiliation: INSTITUTUL DE CHIMIE FIZICA - ILIE MURGULESCU ()

Project website:

Abstract:

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List of research grants as project coordinator or partner team leader
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