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Results: 1193

Raül Xifra, Xavi Ribas, Antoni Llobet, Albert Poater, Miquel Duran, Miquel Solà, T. Daniel P. Stack, Jordi Benet-Buchholz, Bruno Donnadieu, José Mahía, Teodor Parella
Fine-Tuning the Electronic Properties of Highly Stable Organometallic CuIII Complexes Containing Monoanionic Macrocyclic Ligands
Chem-Eur J., 2005, 11, 5146-5156
DOI: 10.1002/chem.200500088

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Solà
The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center
Chem-Eur J., 2005, 11, 6024-6031
DOI: 10.1002/chem.200500223

Jordi Poater, Miquel Duran, Miquel Solà, Bernard Silvi
Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches
Chem. Rev., 2005, 105, 3911-3947
DOI: 10.1021/cr030085x

Mazhar Iqbal, Paul Evans, Agustí Lledó, Xavier Verdaguer, MiquelA. Pericàs, Antoni Riera, Christiane Loeffler, Alok K. Sinha, Martin J. Mueller
Total Synthesis and Biological Activity of 13,14-Dehydro-12-Oxo-Phytodienoic Acids (Deoxy-J1-Phytoprostanes)
ChemBioChem, 2005, 6, 276-280
DOI: 10.1002/cbic.200400259

Mireia Güell, Jordi Poater, Josep M. Luis, Otilia Mó, Manuel Yáñez, Miquel Solà
Aromaticity Analysis of Lithium Cation/ Complexes of Aromatic Systems
ChemPhysChem, 2005, 6, 2552-2561
DOI: 10.1002/cphc.200500216

Anbarasan Kalaiselvan, Ponnambalam Venuvanalingam, Jordi Poater, Miquel Solà
Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride
Int. J. Quantum Chem., 2005, 102, 139-146
DOI: 10.1002/qua.20364

Ove Christiansen, Josep M. Luis
Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene
Int. J. Quantum Chem., 2005, 104, 667-680
DOI: 10.1002/qua.20615
Keywords: Ab initio theory, Computational chemistry, Method development, Spectroscopy

Miquel Torrent-Sucarrat, Miquel Duran, Josep M. Luis, Miquel Solà
Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
J Chem Sci, 2005, 117, 549-554
DOI: 10.1007/BF02708361

Manuela Merchán, Luis Serrano-Andrés, Michael A. Robb, Lluís Blancafort
Triplet-State Formation along the Ultrafast Decay of Excited Singlet Cytosine
J. Am. Chem. Soc., 2005, 127, 1820-1825
DOI: 10.1021/ja044371h

Lluís Blancafort, Patricia Hunt, Michael A. Robb
Intramolecular Electron Transfer in Bis(methylene) Adamantyl Radical Cation: A Case Study of Diabatic Trapping
J. Am. Chem. Soc., 2005, 127, 3391-3399
DOI: 10.1021/ja043879h

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