Mostrando ítems 1-6 de 6
Acuña-Parés, Ferran (Fecha de defensa: 2016-07-20)
One of the major current scientific goals is the development of renewable energy sources. An effective alternative to fossil fuels consists in the conversion of the sunlight energy into chemical fuels. ...
García Borràs, Marc (Fecha de defensa: 2015-05-29)
It all started in 1985, when Kroto, Smalley and Curl discovered by serendipity a new carbon allotrope. They synthesized for the first time the C60 molecule, and named it as ”Buckminsterfullerene”, because ...
Torrent Sucarrat, Miquel (Fecha de defensa: 2004-06-11)
El coneixement de la superfície d'energia potencial (PES) ha estat essencial en el món de la química teòrica per tal de discutir tant la reactivitat química com l'estructura i l'espectroscòpia molecular. ...
Güell Serra, Mireia (Fecha de defensa: 2009-07-30)
La presència de la química teòrica i computacional està augmentant en quasi tots els camps de la recerca en química. Els càlculs teòrics poden ajudar a entendre millor l'estructura, les propietats i la ...
Postils Ribó, Verònica (Fecha de defensa: 2018-05-07)
In this thesis, the three constituent areas of chemistry (in agreement with Jensen's quotation in his "Introduction to Computational Chemistry" book), which are construction, transformation, and properties ...
Roldán Gómez, Steven (Fecha de defensa: 2020-01-14)
During the last decades, computational chemistry has become a resourceful tool in the quest to understand and predict the mechanism and the reactivity of chemical systems. This is especially true in ...