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Highly Effective Water Oxidation Catalysis with Iridium Complexes through the Use of NaIO4

2013 Article

Codolà Duch, Zoel Cardoso, Joao M. S. Royo, Beatriz Costas Salgueiro, Miquel et al.

Critical analysis and extension of the Hirshfeld atoms in molecules

2007 Article

Bultinck, Patrick Alsenoy, Christian van Ayers, Paul W. Carbó-Dorca, Ramon

Variational calculation of static and dynamic vibrational nonlinear optical properties

2007 Article

Luis Luis, Josep Maria Torrent Sucarrat, Miquel Christiansen, Ove Kirtman, Bernard

The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization

2005 Article

Matito i Gras, Eduard Duran i Portas, Miquel Solà i Puig, Miquel

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)

2003 Article

Salvador Sedano, Pedro Szczȩśniak, Malgorzata M.

Effect of basis set superposition error on the electron density of molecular complexes

2000 Article

Salvador Sedano, Pedro Fradera i Llinàs, Xavier Duran i Portas, Miquel

Toward a Unique Definition of the Local Spin

2012 Article

Ramos Cordoba, Eloy Matito i Gras, Eduard Mayer, István Salvador Sedano, Pedro

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

2002 Article

Torrent Sucarrat, Miquel Luis Luis, Josep Maria Duran i Portas, Miquel Solà i Puig, Miquel

Density functional energy decomposition into one- and two-atom contributions

2005 Article

Vyboishchikov, Sergei F. Salvador Sedano, Pedro Duran i Portas, Miquel

L'ensenyança de les matemàtiques i les ciències segons Baldiri Reixac

1999 Article

Miró i Ametller, Joan

Lluís Oliver i els components fonamentals de la matèria

1994 Article

Miró i Ametller, Joan Vázquez Ramió, Eva

Els estudiants de la Universitat de Girona

1995 Article

Miró i Ametller, Joan

Variational calculation of vibrational linear and nonlinear optical properties

2005 Article

Torrent Sucarrat, Miquel Luis Luis, Josep Maria Kirtman, Bernard

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

1997 Article

Simon i Rabasseda, Sílvia Duran i Portas, Miquel

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

1996 Article

Simon i Rabasseda, Sílvia Duran i Portas, Miquel Dannenberg, J. J.

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

2002 Article

Torrent Sucarrat, Miquel Solà i Puig, Miquel Duran i Portas, Miquel Luis Luis, Josep Maria et al.

Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

2008 Article

Lasorne, Benjamin Sicilia, Fabrizio Bearpark, Michael J. Robb, Michael A. et al.

Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects

2005 Article

Voityuk, Alexander A.

A new efficient approach to the direct restricted active space self-consistent field method

2003 Article

Klene, Michael Robb, Michael A. Blancafort San José, Lluís Frisch, Michael J.

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

2003 Article

Poater i Teixidor, Jordi Lenthe, Erik van‏ Baerends, Evert Jan

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

2000 Article

Fradera i Llinàs, Xavier Duran i Portas, Miquel Mestres i López, Jordi

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

1998 Article

Bishop, David M. Luis Luis, Josep Maria Kirtman, Bernard

The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers

1999 Article

Salvador Sedano, Pedro Duran i Portas, Miquel

Negative Fukui functions: new insights based on electronegativity equalization

2003 Article

Bultinck, Patrick Carbó-Dorca, Ramon Langenaeker, Wilfried

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Highly Effective Water Oxidation Catalysis with Iridium Complexes through the Use of NaIO4

Critical analysis and extension of the Hirshfeld atoms in molecules

Variational calculation of static and dynamic vibrational nonlinear optical properties

The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)

Effect of basis set superposition error on the electron density of molecular complexes

Toward a Unique Definition of the Local Spin

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Density functional energy decomposition into one- and two-atom contributions

L'ensenyança de les matemàtiques i les ciències segons Baldiri Reixac

Lluís Oliver i els components fonamentals de la matèria

Els estudiants de la Universitat de Girona

Variational calculation of vibrational linear and nonlinear optical properties

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects

A new efficient approach to the direct restricted active space self-consistent field method

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers

Negative Fukui functions: new insights based on electronegativity equalization