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General Theoretical and Computational Chemistry

In this area, there is a wide range of applications of computational chemistry tools and also development of new methodological aspects.


Some relevant publications in this topic are:


Zn-Zn double bonds, a theoretical study.
J. Echeverría, A. Falceto, S. Alvarez.
Angew. Chem. Int. Ed., 56 (2017) 10151-10155.


Frustrated Lewis trios and long-range hole interactions: a combined structural and theoretical study of LB−AX3---LB and LB---AX3---LB (A=B, Al, Ga, In) systems.
J. Echeverría.
ChemPhysChem 18 (2017) 2864-2872.


Mechanochemistry on the Müller-Brown surface.
W. Quapp, J. M. Bofill.
Int. J. Quantum Chem., (2017) e25522, 1-14 (doi: 10.1002/qua.25522).


Quantum dynamics of H2 in a carbon nanotube: separation of time scales and resonance enhanced tunneling.
M. Mondelo-Martell, F. Huarte- Larrañaga, U. Manthe.
J. Chem. Phys., 147 (2017) 084103.


An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis.
J. M. Bofill, J. Ribas-Ariño, S. P. García, W. Quapp.
J. Chem. Phys., 147 (2017) 152710-152719.


Ionization and conformational equilibria of citric acid: delocalized proton binding in solution
S. Madurga, M. Nedylkova, F. Mas, J. L. Garcés.
J. Phys. Chem. A 121 (2017) 5894-5906.


The atmospheric oxidation of HONO by OH, Cl, and ClO radicals.
J. M. Anglada, A. Solé.
J. Phys. Chem. A 121 (2017) 9698-9707.


Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution.
P. Dopieralski, J. Ribas-Ariño, P. Anjukandi, M. Krupicka, D. Marx.
Nat. Chem., 9 (2017) 164-170.



Functionalized surfaces with tailored wettability determine influenza A infectivity.
I. Mannelli, R. Reigada, I. Suárez, D. Janner, A. Carrilero, P. Mazumder, F. Sagués, V. Pruneri, M. Lakadamyali.
ACS Appl. Mater. Interfaces 8 (2016) 15058.


Highly versatile polyelectrolyte complexes for improving the enzyme replacement therapy of lysosomal storage disorders.

M. I. Giannotti, I. Abasolo, M. Oliva, F. Andrade, N. Garcia-Aranda, M. Melgarejo, D. Pulido, J. L. Corchero, Y. Fernandez, A. Villaverde, M. Royo, M. F. Garcia-Parajo, F. Sanz, S. Schwartz.
ACS Appl. Mater. Interfaces 8 (2016) 25741.


Force-induced reversal of ß-eliminations: stressed disulfide bonds in alkaline solution.
P. Dopieralski, J. Ribas-Ariño, P. Anjukandi, M. Krupicka, D. Marx.
Angew. Chem. Int. Ed. 55 (2016) 1304.


Reaction mechanism and regioselectivity of the Bingel-Hirsch addition of dimethyl bromomalonate to La@C2v-C82.

J. P. Martínez, M. Garcia-Borràs, S. Osuna, J. Poater, F. M. Bickelhaupt, M. Solà.
Chem. Eur. J. 22 (2016) 5953.


Hückel’s rule of aromaticity categorizes aromatic closo boron hydride clusters.

J. Poater, M. Solà, C. Viñas, F. Teixidor.
Chem. Eur. J. 22 (2016) 7437.


From widely accepted concepts in coordination chemistry to inverted ligand fields.
R. Hoffmann, S. Alvarez, C. Mealli, A. Falceto, T. J. Cahill, T. Zeng, G. Manca.
Chem. Rev. 116 (2016) 8173.


Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO.

P. S. Bagus, C. Sousa, F. Illas.
J. Chem. Phys. 145 (2016) 144303.


Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces.
N. Pueyo-Bellafont, F. Viñes, F. Illas.

J. Chem. Theo. Comput. 12 (2016) 324.


Molecular dynamics simulations of small clusters and liquid hydrogen sulfide at different thermodynamic conditions.

M. Albertí, A. Amat, A. Aguilar; F. Pirani.
J. Phys. Chem. A 120 (2016) 4749.


Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution.

P. Dopieralski, J. Ribas-Ariño, P. Anjukandi, M. Krupicka, D. Marx.
Nature Chem. (2016) doi: 10.1038/nchem.2632




Ruthenium-catalyzed O- to S-alkyl migration: A pseudoreversible Barton-McCombie pathway.

W. Mahy, P. Plucinski, J. Jover, C. G. Frost.

Angew. Chem. Int. Ed. 54 (2015) 10944.


Force-induced Reversal of β-Eliminations: Stressed Disulfide Bonds in Alkaline Solution.

P. Dopieralski, J. Ribas-Arino, P. Anjukandi, M. Krupicka, D. Marx.

Angew. Chem. Int. Ed. Accepted. DOI: 10.1002/anie.201508005


Electronic-Structure-Based Material Descriptors: (In)Dependence on Self-Interaction and Hartree-Fock Exchange.

A. Notario-Estévez, S.M. Kozlov, F. Viñes, F. Illas.

Chem. Commun.51 (2015) 5602.


Experimental and Computational Studies of the Molybdenum-Flanking Arene Interaction in Quadruply Bonded Dimolybdenum Complexes with Terphenyl Ligands.

M. Carrasco, I. Mendoza, E. Alvarez, C. Maya, R. Peloso, A. Rodríguez, A. Falceto, S. Alvarez, E. Carmona.

Chem. Eur. J. 21 (2015) 410.


Distortion Pathways of Transition Metal Coordination Polyhedra Induced by Chelating Topology.

S. Alvarez.

Chem. Rev. published ASAP (2015), doi: 10.1021/acs.chemrev.5b00537


Electronic Structure and Magnetic Properties of CuFeS2.

S. Conejeros, P. Alemany, M. Llunell, I.D.R. Moreira, V. Sánchez, J. Llanos.

Inorg. Chem. 54 (2015) 4840.


5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational- translational coupling.

M. Mondelo-Martell, F. Huarte-Larrañaga.

J. Chem. Phys. 142 (2015) 084304.


Prediction of Core Level Binding Energies in Density Functional Theory: Rigorous Definition of Initial and Final State Contributions and Implications on the Physical Meaning of Kohn-Sham Energies.

N. Pueyo-Bellafont, P.S. Bagus, F. Illas.

J. Chem. Phys. 142 (2015) 214102.


Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Prophine.

G. Albareda, J.M. Bofill, I. Tavernelli, F. Huarte-Larrañaga, F. Illas, A. Rubio.

J. Phys. Chem. Lett6 (2015) 1529.


Nanomechanics of Bidentate Thiolate Ligands on Gold Surfaces

M. E. Zoloff-Michoff, J. Ribas-Arino, D. Marx
Phys. Rev. Lett. 114 (2015) 075501.


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