Search Results - "de Lima Batista, Ana Paula"

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment? by Aoto, Yuri A, de Lima Batista, Ana Paula, Köhn, Andreas, de Oliveira-Filho, Antonio G. S

“…With the objective of analyzing which kind of reference data is appropriate for benchmarking quantum chemical approaches for transition metal compounds, we…”
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Assessing and applying DFT approaches for geometries and UV–Vis absorption spectra of tetragonal iron(II) complexes by Martins Ramos, Vania, Campana Severino, Bruno, Milanez Brugnari, Fernanda, de Lima Conceição, Lívia, Santos Rocha, Amanda, de Lima Batista, Ana Paula

“…The performance of density functional theory (DFT)-based calculations combined with different basis set was evaluated on potential iron (II) photosensitizer…”
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Unveiling the electronic and molecular structure of a trinuclear ruthenium cluster containing one nitrosyl ligand by de Lima Batista, Ana Paula, Pavan, Jamile Rocha, Ribeiro, Marcos Antônio, Nikolaou, Sofia

“…•Molecular and electronic structure of the [Ru3O(CH3COO)6(py)2NO]PF6 cluster.•The Ru-NO bond is strongly correlated.•The Ru2O{Ru(NO)}6 has a RuIII–NO0…”
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Solvatochromism and solution π-stacking of N-(4-pyridyl)-1,8-naphthalimide and its corresponding triruthenium coordination complex by Mateus, Douglas Braz Gonçalves, Paula de Lima Batista, Ana, da Silva Souza, Sâmya, Jean-François Demets, Grégoire, Nikolaou, Sofia

“…[Display omitted] •N-(4-pyridyl)-1,8-naphthalimide (NI-py) molecules interact in aqueous media through π-stacking.•NI-py display positive solvatochromism of…”
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Computational study of the boraformylation of allenes catalyzed by copper complexes by Domingos, Ivanna Gisele Rosenda, de Lima Batista, Ana Paula, Braga, Ataualpa A.C.

“…[Display omitted] •Cu-catalyzed boraformylation of allenes occur assisted by non-covalent interactions.•The higher energy barrier is associated with the…”
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Biobased Polymer Recycling: A Comprehensive Dive into the Recycling Process of PLA and Its Decontamination Efficacy by Paiva, Robert, Aznar, Margarita, Wrona, Magdalena, de Lima Batista, Ana Paula, Nerín, Cristina, Cruz, Sandra A.

“…The recycling process and the presence of contaminants play important roles in alimentary security. In this research, poly­(lactic acid) (PLA) samples were…”
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CASSCF and MRMP2 investigation of the interaction of arsenic adatoms with carbon dimers on the diamond (100)-2×1 surface by de Lima Batista, Ana Paula, Ornellas, Fernando R.

“…CASSCF optimizations combined with MRMP2 single point calculations were performed in the investigation of the C(100) and C(100)+As systems in order to model…”
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Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion by de Lima Batista, Ana Paula, de Oliveira-Filho, Antonio G. S., Braga, Ataualpa A. C.

“…The transformation of CO 2 to more reactive and value-added chemical species is a crucial way of reducing environmental impact. The CO 2 + M + → MO + + CO…”
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Trihalide-included (I2, Br2 and IBrCl−) bambus[6]urils in halogenation and iodine-catalysed reactions by Cicolani, Renato Salviato, Sampaio de Oliveira-Filho, Antonio Gustavo, de Lima Batista, Ana Paula, Demets, Grégoire Jean-François

“…We have prepared two new heterotrihalides inside methyl-bambus[6]uril, [Br 2 Cl] − @ MeBU[6] and [BrICl] − @ MeBU[6] , both in solution and in the solid state…”
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The search for a potentially new molecular species, SiAs: A theoretical contribution by Batista, Ana Paula de Lima, Ornellas, Fernando R.

“…Electronic states of a new molecular species, SiAs, correlating with the three lowest dissociation channels are characterized at a high-level of theory using…”
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Excited Electronic States, Transition Probabilities, and Radiative Lifetimes of CAs: A Theoretical Contribution and Challenge to Experimentalists by de Lima Batista, Ana Paula, Sampaio de Oliveira-Filho, Antonio Gustavo, Ornellas, Fernando R

“…High-level CASSCF/MRCI calculations with a quintuple-ζ quality basis set are reported by characterizing for the first time a manifold of electronic states of…”
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ELECTRONIC SPECTRUM OF THE I 2 MOLECULE: A BRIEF INTRODUCTION TO SCIENTIFIC PROGRAMMING by Oliveira Filho, Antonio G. Sampaio de, Batista, Ana Paula de Lima

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Computationally Designed 1,2,4-Triazolylidene-Derived N‑Heterocyclic Olefins for CO2 Capture, Activation, and Storage by de Lima Batista, Ana Paula, de Oliveira-Filho, Antonio G. S., Galembeck, Sérgio Emanuel

“…In this article, triazolylidene-derived N-heterocyclic olefins (trNHOs) are designed using computational quantum tools, and their potential to promote CO2…”
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ESPECTRO ELETRÔNICO DA MOLÉCULA I2: UMA BREVE INTRODUÇÃO À PROGRAMAÇÃO CIENTÍFICA by Antonio G. Sampaio de Oliveira Filho, Ana Paula de Lima Batista

“…This study proposes an activity to introduce scientific programming. In particular, the multidisciplinary concepts of scientific programming, quantum…”
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Reactivity of the p‐Cymene‐Ruthenium Complex with Two Phenylamines for Metathesis Polymerization of Norbornene Compared to the Reactivity of Complexes with a Single Benzylamine or Dibenzylamine by A. Silva, Eliada, Santiago, Pedro H. O., Ellena, Javier A., Oliveira‐Filho, Antônio G. S., de Lima Batista, Ana Paula, Lima‐Neto, Benedito S.

“…Abstract The complexes [RuCl(Cy)(NH 2 Ph) 2 ]Cl ( 1 ), [RuCl 2 (Cy)(NH 2 Bz)] ( 2 ), and [RuCl 2 (Cy)(NHBz 2 )] ( 3 ) were synthesized under identical…”
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Homogeneous Catalytic CO 2 Hydrogenation by [Fe]-Hydrogenase Bioinspired Complexes: A Computational Study by Ramos, Vania M, de Oliveira-Filho, Antonio G S, de Lima Batista, Ana Paula

“…Computational modeling at the DLPNO-CCSD(T)/CBS//M06-L/def2-TZVP level of theory was used to propose four different iron catalysts whose structures were…”
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Homogeneous Catalytic CO2 Hydrogenation by [Fe]-Hydrogenase Bioinspired Complexes: A Computational Study by Ramos, Vania M, de Oliveira-Filho, Antonio G. S, de Lima Batista, Ana Paula

“…Computational modeling at the DLPNO-CCSD­(T)/CBS//M06-L/def2-TZVP level of theory was used to propose four different iron catalysts whose structures were…”
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Probing solvents effects on the absorption spectrum of oxo-centered carbonyl-triruthenium clusters by Perez, Natália Marcomini, Higashijima, Gabrielle Yumi, Ramos, Vania Martins, de Lima Batista, Ana Paula, Nikolaou, Sofia

“…A multiparametric solvatochromism analysis of the [Ru3O(CH3COO)6(L)2CO] charge-transfer (CT) band was combined with a theoretical analysis of the CT…”
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Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated $$\hbox {CO}_2$$ to CO conversion by de Lima Batista, Ana Paula, de Oliveira-Filho, Antonio G. S., Braga, Ataualpa A. C.

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Theoretical study on selectivity trends in (N‐heterocyclic carbene)‐Pd catalyzed mizoroki–heck reactions: Exploring density functionals methods and molecular models by Menezes da Silva, Vitor H., de Lima Batista, Ana Paula, Navarro, Oscar, Braga, Ataualpa A. C.

“…The regioselectivity of the NHC‐Pd catalyzed Heck coupling reaction between phenyl bromide and styrene has been investigated using the density functional…”
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