QTEC
Theorical and computational chemistry
Supervised theses (12) Theses supervised by group members
2019
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Theoretical study of fullerene encapsulation by cycloparaphenylene-based carbon nanorings
González Veloso, Iván
Supervised by JESUS RODRIGUEZ OTERO y ENRIQUE MANUEL CABALEIRO LAGO
2017
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Beyond the harmonic approximation in the theoretical study of flexible molecules: application to chemical reactions and tunneling splittings
Simón Carballido, Luis
Supervised by ANTONIO FERNANDEZ RAMOS
2015
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Tailoring buckybowls for fullerene recognition
Josa, Daniela
Supervised by JESUS RODRIGUEZ OTERO y ENRIQUE MANUEL CABALEIRO LAGO -
Computational study of the capability of the side chains of amino acids for setting up cation···Π interactions relevant in protein stability and structure
Rodríguez Sanz, Ana Angustias
Supervised by ENRIQUE MANUEL CABALEIRO LAGO y JESUS RODRIGUEZ OTERO
2014
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On the interaction between ions and complex aromatic systems: amino acid side chains, ion channels and buckybowls
Campo Cacharrón, Alba
Supervised by JESUS RODRIGUEZ OTERO y ENRIQUE MANUEL CABALEIRO LAGO -
GAFit: a computational tool kit for parameterizations of potential energy surfaces
RODRÍGUEZ FERNÁNDEZ, ROBERTO
Supervised by EMILIO MARTINEZ NUÑEZ y SAULO ANGEL VAZQUEZ RODRIGUEZ -
Computational design of molecular tweezers and cranes with enhanced ion-pi interactions
Sánchez Lozano, Marta
Supervised by CARLOS MANUEL ESTEVEZ VALCARCEL
2011
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Dynamics study of hydrogen transfer reactions by variational transition state theory
Meana Pañeda, Rubén
Supervised by ANTONIO FERNANDEZ RAMOS -
Evaluación de espectros rovibracionales en complejos de Van der Waals de forma altamente precisa
Bouzón Capelo, Silvia Diana
Supervised by BERTA FERNANDEZ RODRIGUEZ -
Classical trajectory simulations of collisions between polyatomic molecules and a self-assembled monolayer surface
Nogueira Pérez, Juan José
Supervised by SAULO ANGEL VAZQUEZ RODRIGUEZ y EMILIO MARTINEZ NUÑEZ
2008
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Estudio teórico de reacciones pericíclicas catalizadas por litio y cicloadiciones multicomponente catalizadas por rodio y rutenio
Montero Campillo, María de la Merced
Supervised by JESUS RODRIGUEZ OTERO y ENRIQUE MANUEL CABALEIRO LAGO
2006
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Estudio Coupled Cluster de potenciales de interacción en complejos de Van der Waals
Cagide Fajín, Jose Luís
Supervised by BERTA FERNANDEZ RODRIGUEZ