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List of works by Ana Paula de Lima Batista

A theoretical study of SnF2+, SnCl2+, and SnO2+ and their experimental search

scientific article published on 01 October 2012

Computational mechanistic investigation of the Fe + CO2 → FeO + CO reaction

scientific article published on 16 July 2020

Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO2 Capture, Activation, and Storage

scientific article published on 30 January 2017

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

scientific article published on 27 September 2017

Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach.

scientific article published on 17 May 2017

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

scientific article published on 18 October 2024

Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods

scientific article published on 28 December 2015

Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models.

scientific article

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