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Electron localization function at the correlated level

2006 Article

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

Essential factors for control of the equilibrium in the reversible rearrangement of M3N@Ih-C80 fulleropyrrolidines: Exohedral functional groups versus endohedral metal clusters

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Operator expansion: definition and molecular integral applications

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Carbó-Dorca, Ramon Besalú i Llorà, Emili Lobato, Miquel

Triplet Mediated C−N Dissociation versus Internal Conversion in Electronically Excited N‑Methylpyrrole

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Enric Canadell i la química teòrica

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Miró i Ametller, Joan Vázquez Ramió, Eva

Electrochemical control of the regioselectivity in the exohedral functionalization of C60: The role of aromaticity

2013 Article

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One- and two-center physical space partitioning of the energy in the density functional theory

2007 Article

Salvador Sedano, Pedro Mayer, István

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

1999 Article

Luis Luis, Josep Maria Duran i Portas, Miquel Andrés, José Luís Champagne, Benoît et al.

Semblança molecular: representació n-dimensional d'un conjunt de molècules

1991 Article

Calabuig Cabanes, Blanca Carbó-Dorca, Ramon Martínez, Antoni

Fuzzy set Theory and Quantum Chemistry

1987 Article

Carbó-Dorca, Ramon

Simple and fast methods based on solid-phase extraction coupled to liquid chromatography with UV detection for the monitoring of caffeine in natural and waste waters as marker of anthropogenic impact

2012 Article

Moret Solà, Sònia Hidalgo Muñoz, Manuela Sánchez Navarro, Juan Manuel

Critical thoughts on computing atom condensed Fukui functions

2007 Article

Bultinck, Patrick Fias, Stijn Alsenoy, Christian van Ayers, Paul W. et al.

El mètode APT (Auto Adjusting Perturbation Theory) de diagonalització de matrius

1997 Article

Carbó-Dorca, Ramon Besalú i Llorà, Emili

Predicció dels períodes de les seques

1988 Article

Besalú i Llorà, Emili Mestres i López, Jordi Vilardell i Coderch, Pere Casamitjana, Xavier

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

A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

2006 Article

Luis Luis, Josep Maria Kirtman, Bernard Christiansen, Ove

Effective atomic orbitals for fuzzy atoms

2009 Article

Mayer, István Salvador Sedano, Pedro

Estimates of electronic coupling for excess electron transfer in DNA

2005 Article

Voityuk, Alexander A.

Photophysics of fulvene under the non-resonant stark effect: shaping the conical intersection seam

2013 Article

Ruiz-Barragán, Sergi Blancafort San José, Lluís

Selected configuration interaction with truncation energy error and application to the Ne atom

2006 Article

Bunge, Carlos F.

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Electron localization function at the correlated level

Essential factors for control of the equilibrium in the reversible rearrangement of M3N@Ih-C80 fulleropyrrolidines: Exohedral functional groups versus endohedral metal clusters

Conformations of poly{G}-poly{C} π stacks with high hole mobility

Ein biomimetischer Eisenkatalysator für die Epoxidation von Olefinen mit molekularem Sauerstoff bei Raumtemperatur

Serendipitous metal-catalyzed H-H/Si-H exchange

Operator expansion: definition and molecular integral applications

Triplet Mediated C−N Dissociation versus Internal Conversion in Electronically Excited N‑Methylpyrrole

Enric Canadell i la química teòrica

Electrochemical control of the regioselectivity in the exohedral functionalization of C60: The role of aromaticity

One- and two-center physical space partitioning of the energy in the density functional theory

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

Semblança molecular: representació n-dimensional d'un conjunt de molècules

Fuzzy set Theory and Quantum Chemistry

Simple and fast methods based on solid-phase extraction coupled to liquid chromatography with UV detection for the monitoring of caffeine in natural and waste waters as marker of anthropogenic impact

Critical thoughts on computing atom condensed Fukui functions

El mètode APT (Auto Adjusting Perturbation Theory) de diagonalització de matrius

Predicció dels períodes de les seques

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

A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

Effective atomic orbitals for fuzzy atoms

Estimates of electronic coupling for excess electron transfer in DNA

Photophysics of fulvene under the non-resonant stark effect: shaping the conical intersection seam

Selected configuration interaction with truncation energy error and application to the Ne atom