Hazel Vazquez

Químico. Estudiante de doctorado.

[Hazel Vazquez @hazeluh]

Hi @LatinXChem, presenting my work ‘An approach for comparing the spatial configuration of molecules in crystal lattices using dual quaternions’ at #LatinXChem23 #LatinXChemComp #Comp178 @digital_rsc, @PCCP, @ChemRxiv, @LufacIDT #dualquaternions #molecularcrystals

[Hazel Vazquez @hazeluh]

https://t.co/AvHQriIu1s

[Saúl Salazar @SjcSalazar]

Hi everyone, I'm Saúl Salazar, and this is my work "Thermal States of Bosons and Fermions" #Shannon_information, #Comp174 #LatinXChemComp @digital_rsc, @PCCP, @ChemRxiv, @LufacIDT

[Hazel Vazquez @hazeluh]

@ed_chamorro9 @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT 2/2 Moreover, quaternions can be used to define relative orientations unequivocally in contrast to Euler angles that present a singularity problem. Additionally, dual quaternions (8 elms.) offer a more compact form for representing molecular configurations than matrices (12 elms)

[Hazel Vazquez @hazeluh]

Hi @LatinXChem, presenting my work ‘An approach for comparing the spatial configuration of molecules in crystal lattices using dual quaternions’ at #LatinXChem23 #LatinXChemComp #Comp178 @digital_rsc, @PCCP, @ChemRxiv, @LufacIDT #dualquaternions #molecularcrystals

[Hazel Vazquez @hazeluh]

@ed_chamorro9 @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT 1/2 Hi Eduardo. Thanks. Dual quaternions are a unified representation of translations and rotations; hence we can propose metrics in a same metric space as opposed to measuring distances and angles separately.

[Hazel Vazquez @hazeluh]

@Trujillo_Group @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT 5/n This approach can help to reduce the number of structures to analysis before considering an exhaustive energetic screening and it can improve the prediction of the crystal structures by providing additional information to discern between polymorphs.

[Hazel Vazquez @hazeluh]

@Trujillo_Group @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT 4/n We propose an analysis based on dual quaternions because they allow us to define the relative orientations of the molecules in a crystal lattice unequivocally. This is important because the relative orientations are related to intermolecular interactions.

[Lexin Chen @lexinc_]

👋@LatinXChem, presenting my work🔎"Molecular Dynamics Analysis with N-ary Clustering Ensembles (MDANCE), a novel clustering package based on extended similarity". @GroupQuintana @NIGMS #LatinXChemComp @digital_rsc @PCCP @ChemRxiv @LufacIDT

[Joanatan Michael Bautista Renedo @jmbrq2014]

hello everyone in the @LatinXChem community. #Comp150 #LatinXChemComp

[Boris Daniel @Boris_Daniel_G]

Hi @LatinXChem, presenting my work "Determinación de energía libre en cristales moleculares usando métodos ab initio" #LatinXChem23 #Comp161 #LatinXChemComp #Abinitio #vasp #periodic
#DFT

[Luis Diego González Garrido @die10453748]

Hi @LatinXChem, presenting my work ‘Determination of acidity constants (pKa) of tetracycline in aqueous medium’ at #LatinXChem23 #LatinXChemAna #Ana45 #UvVis #acidityconstants @MethodsRSC @AnalysisSensing @beyondbenign @green_rsc @RSC_Sus

[Hazel Vazquez @hazeluh]

En train de regarder La traversée #myparistrip2023 https://t.co/FhAEOz0siG

[guadalupe cas @lunamgcg]

Hi @LatinXChem, this is my work 'Decomposition mechanism of titanium compounds by radicals', #LatinXChem22 #LXChemComp #Comp117 #DFT #OH_radical #Titaniumcompounds

[Silvia Rojas @SilviaRojasReg]

Hi @LatinXChem, this is my work ‘Description of hydrogen bonds using polarized dipoles’, #LatinXChem22 #LXChemComp #Comp175

[Hazel Vazquez @hazeluh]

@GroupQuintana @LatinXChem Thanks. I think it could be very useful. I'll check it out.

[Hazel Vazquez @hazeluh]

Hi @LatinXChem, this is my work ‘Configurational analysis of molecular crystals’, #LatinXChem22 #LXChemComp #Comp079 #Polymorphism #MolecularCrystals #dualquaternions

[Hazel Vazquez @hazeluh]

@GroupQuintana @LatinXChem Thanks. We considered also the RCD descriptor (reference in the poster), which is a vector descriptor, and the mean square error (MSE) of the euclidean distances between the atoms for each pair of molecules. So far we've found better agreement between the MSE and the z measures.