Luis Roy Quispe Corimayhua

[Luis Roy Quispe Corimayhua @luisroy_2397]

@bessvlai @LatinXChem Thanks for your kind words, Bess! It's exciting to hear that you've also been working on arene binding, including reverse sandwiches. Magnetization is definitely a fascinating aspect of these complexes that's worth exploring. I look forward to sharing more about our work.

[Luis Roy Quispe Corimayhua @luisroy_2397]

Hi @LatinXChem, presenting my work "Exploration of Local and Global Magnetic Properties in U(III) Inverted-sandwich Structure: A theoretical study" at #LatinXChem24 #LatinXChemComp #Comp113 .

[Surajit Das @surajit_das_x]

Hi @LatinXChem, presenting my work "Machine Learning Prediction of NMR Chemical Shifts Using Discrete Representation" at #LatinXChem24 #LatinXChemComp #Comp061
#ML #NMR

[Luis Roy Quispe Corimayhua @luisroy_2397]

@joaquinbarroso @LatinXChem Similarly, after performing the CASSCF calculations, the Spin-Orbital Coupling (scalar relativistic effects) and second-order perturbation theory (PT2) must be considered for energy corrections. All this before starting with the magnetic properties.

[Luis Roy Quispe Corimayhua @luisroy_2397]

@joaquinbarroso @LatinXChem Thank you very much Joaquin. In this work, both for the Density Functional Theory and Wave Function Theory parts, we use the Douglas-Kroll-Hess approximation to include these effects in the Hamiltonian.

[Dumer Sacanamboy @dumers97]

Hi
@LatinXChem, presenting my work ‘Exploring Aromatic Rings with Planar Tetracoordinate Group 13-15 Atoms’ at #LatinXChem24 #Comp052 #LatinXChemComp
@ctcgunab

[Luis Roy Quispe Corimayhua @luisroy_2397]

@rgraucrespo @LatinXChem This work was done to corroborate with experimental results, but our final objective of the work is more related to understanding this nature of the magnetic coupling through superexchange from a more quantitative point of view.

[Luis Roy Quispe Corimayhua @luisroy_2397]

@rgraucrespo @LatinXChem Delocalized electrons can exist even without strong antiferromagnetic (AF) coupling due to their inherent mobility and the nature of electron interactions. In metals, for instance, electrons are completely delocalized and not confined to specific bonds.

[Luis Roy Quispe Corimayhua @luisroy_2397]

@JeremyMCarr @LatinXChem That's right Jeremy. Apparently the graph does not reflect the hyperbolic tendency of the susceptibility due to graphical issues (Computational data). I will take these technical factors into account for future publications.

[Luis Roy Quispe Corimayhua @luisroy_2397]

@SRDChem @LatinXChem @bessvlai Thank you very much for your help, Soumya. I appreciate it a lot.

[Luis Roy Quispe Corimayhua @luisroy_2397]

@GustavMondragon @LatinXChem Uno de nuestros objetivos esta relacionada a entender el acoplamiento mágnetico y el rol de la deslocalizacion debido al superintercambio entre metales; por lo tanto, contemplar estos factores sera fundamental para un mejor entendimiento de su naturaleza.

[Luis Roy Quispe Corimayhua @luisroy_2397]

@GustavMondragon @LatinXChem Hola Gustavo. Agradecido con tu comentario y respondiendo tu pregunta: El análisis de la densidad si lo tenemos contemplado ya que este trabajo solo es una parte de una tesis en desarrollo.

[Luis Roy Quispe Corimayhua @luisroy_2397]

@Frailejon_EP Noviembre
Diciembre
Enero .... y asi hasta el final chacalito