Driving Forces for Covalent Assembly of Porphyrins by Selective C–H Bond Activation and Intermolecular Coupling on a Copper Surface

Originally posted on Centre for Computational Physics:
Andrea Floris, Sam Haq, Mendel In’t Veld, David B. Amabilino, Rasmita Raval, and Lev Kantorovich, J. Am. Chem. Soc., 2016, 138 (18), pp 5837–5847  Abstract Recent synthesis of covalent organic assemblies at surfaces has opened the promise of producing robust nanostructures for functional interfaces. To uncover how this…

Andrea Floris joins the HPC Material Chemistry Consortium

Originally posted on Centre for Computational Physics:
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Public Lecture by Prof. Bruno D’Aguanno: Entering the Solar Century

Originally posted on Centre for Computational Physics:
As part of his visit, Prof.  Bruno D’ Aguanno from CIC Energigune, Parque Tecnológico, Miñano, Álava, Spain, will give a Public Lecture on Thursday the 7th of April, at 5.30 pm (room ENG207 in the Engineering Hub, building 13 on the university map). Everybody is welcome to join us in attending…

Andrea Floris participated to the Advanced Quantum ESPRESSO developers’ meeting: linear response

Dr Andrea Floris participated to the Advanced Quantum ESPRESSO developers’ meeting: linear response, held the 18 – 21 January 2016 in Trieste, Italy http://www.quantum-espresso.org/resources/advanced-quantum-espresso-developers-meeting-linear-response/ Andrea gave a talk about the extension and the implementation of  “The Density Functional Perturbation Theory + Hubbard U” in the Quantum ESPRESSO code. The implementation allows to calculate more accurately the vibrational […]

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