List of works - Francisco B C Machado

Accurate rovibrational energies of ozone isotopologues up to J = 10 utilizing artificial neural networks

scientific article published on 01 July 2018

Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios

scientific article published on 14 May 2018

Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation

scientific article published on 06 September 2019

Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots

scientific article published on 01 May 2019

High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

scientific article published on 01 March 2019

How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen.

scientific article published on 12 July 2017

Identification of Magic Numbers in Homonuclear Clusters: The ε3 Stability Ranking Function

scientific article published on 31 December 2019

Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods

scientific article published on 29 November 2018

Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI.

scientific article published in September 2017

Metal-Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy

scientific article published on 20 December 2019

Multireference Approaches for Excited States of Molecules

scientific article published on 24 July 2018

Potential Energy Curves for Formation of the CH2O2 Criegee Intermediate on the 3CH2 + 3O2 Singlet and Triplet Potential Energy Surfaces

scientific article published on 04 October 2019

Pushing 3c-4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms

scientific article published on 24 October 2019

Reply to "Comment on 'Thermochemical and Kinetics of the CH3OH+(4S)N Reactional System'"

scientific article published on 23 January 2019

Ruthenium-cymene containing pyridine-derived aldiimine ligands: Synthesis, characterization and application in the transfer hydrogenation of aryl ketones and kinetics studies

Singlet La and Lb Bands for N-Acenes (N = 2-7): A CASSCF/CASPT2 Study

scientific article published on 18 July 2017

Stability and Reactivity of Silicon Magic Numbers Doped with Aluminum and Phosphorus Atoms

scientific article published on 18 December 2018

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

scientific article published on 01 April 2020

Thermochemical and Kinetics of CH3SH + H Reactions: The Sensitivity of Coupling the Low and High-Level Methodologies.

scientific article published on 22 December 2016

Thermochemical and Kinetics of the CH3OH + (4S)N Reactional System

scientific article published on 10 July 2018

Tunneling Enhancement of the Gas-Phase CH + CO<sub>2</sub> Reaction at Low Temperature

scientific article published on 15 December 2020

List of works by Francisco B C Machado