Jon Uranga visiting Darrin York’s group

Posted by admin On February 16, 2016 ADD COMMENTS

Conferences page updated

Posted by admin On December 12, 2012 ADD COMMENTS

The conference page for 2012 has been updated. Now you may find a link to this page via a new Category in the group’s page, named Conferences. Please, read it to check for mistakes.

Publication List

Posted by admin On October 9, 2012 ADD COMMENTS

The Publication List has been updated.

Publications

Posted by admin On April 18, 2012 ADD COMMENTS

The Publication list has been updated !

Protected: Saldos en cuentas en marcha

Posted by admin On February 27, 2012 Enter your password to view comments.

This content is password protected. To view it please enter your password below:

Summary/Guide of this page

Posted by admin On February 15, 2012 ADD COMMENTS

In this page we will summarize all the bureaucratic issues the group must deal with along the common day by day work.

Summary (more…)

Protected: Ongoing Research Projects

Posted by admin On February 15, 2012 Enter your password to view comments.

This content is password protected. To view it please enter your password below:

New Paper Published

Posted by admin On February 6, 2012 ADD COMMENTS

A new paper has been accepted for publication and is now online on the Physical Chemistry Chemical Physics website. The article “A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+” by O. Lakuntza , J. M. Matxain , F. Ruipérez , M. Besora , F. Maseras , J. M. Ugalde , M. Schlangen and H. Schwarz can now be accessed at doi: 10.1039/C2CP23502A

New PaperS published

Posted by admin On January 11, 2012 ADD COMMENTS

Three new papers by Merino have been published in 2011. Check the publication list !
We had a total of 27 papers published last year and already 3 for the 2012. We beat by far the record of 19 of last year.
Congratulations to all and keep up the good work !

New Paper Published

Posted by admin On January 9, 2012 ADD COMMENTS

A new paper has been accepted for publication and is now online on the The Journal of Physical Chemistry C website. The article “Modeling Surface Passivation of ZnS Quantum Dots” by Jon Mikel Azpiroz, Xabier Lopez, Jesus M. Ugalde, Ivan Infante can now be accessed at doi: 10.1021/jp209863p

New Paper Published

Posted by admin On December 20, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the Organic & Biomolecular Chemistry website. The article “Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations” by Jon I. Mujika, Xabier Lopez, Adrian J. Mulholland can now be accessed at doi: 10.1039/C1OB06444D

New Paper Published

Posted by admin On December 15, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the The Chemical Physics Letters website. The article “Planar tetracoordinate carbon in CE42 (E=AlTl) clusters” by Abril Carolina Castro, Martha Audiffred, Jose M. Mercero, Jesus M. Ugalde, Miguel A. Mndez-Rojas, Gabriel Merino can now be accessed at doi: 10.1016/j.cplett.2011.11.030

New Paper Published

Posted by admin On December 5, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the The Journal of Physical Chemistry C website. The article “Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties” by Jon M. Azpiroz, Edoardo Mosconi, and Filippo De Angelis can now be accessed at doi: 10.1021/jp2083709

New Paper published

Posted by admin On November 3, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the The Journal of Physical Chemistry A website. The article “Halogen Bond and Its Counterparts: Bents Rule Explains the Formation of Nonbonding Interactions” by Slawomir J. Grabowski can now be accessed at doi: 10.1021/jp205019s

New paperS published

Posted by admin On September 22, 2011 ADD COMMENTS

Four new papers have been published. Check the publication list !
We are already at 22 papers published this year !

New Paper Published

Posted by admin On September 14, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the Physical Chemistry Chemical Physics website. The article “Homolytic molecular dissociation in natural orbital functional theory” by J. M. Matxain, M. Piris, F. Ruipérez, X. Lopez and J. M. Ugalde can now be accessed at doi: 10.1039/C1CP21696A

New Paper Published

Posted by admin On September 12, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the Inorganic Chemistry website. The article “Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study” by Fernando Ruiperez, Jesus M. Ugalde, Ivan Infante can now be accessed at doi: 10.1021/ic200061h

New Paper Published

Posted by admin On September 12, 2011 ADD COMMENTS

A new paper has been accepted for publication and is now online on the European Journal of Inorganic Chemistry website. The article “Matrix Infrared Spectroscopy and a Theoretical Investigation of SUO and US2“” by Lester Andrews, Xuefeng Wang, Binyong Liang, Fernando Ruiprez, Ivan Infante, Adam D. Raw, James A. Ibers can now be accessed at doi: 10.1002/ejic.201100561