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Author ​
  • Solà i Puig, Miquel  [201] ​
  • Luis Luis, Josep Maria  [112] ​
  • Costas Salgueiro, Miquel  [90] ​
  • Poater Teixidor, Albert  [84] ​
  • Ribas Salamaña, Xavi  [69] ​
  • Swart, Marcel  [62] ​
  • Cavallo, Luigi  [51] ​
  • Duran i Portas, Miquel  [46] ​
  • Poater i Teixidor, Jordi  [43] ​
  • Company Casadevall, Anna  [41] ​
  • ... View More​
Subject ​
  • Density functionals  [182] ​
  • Funcional de densitat, Teoria del  [177] ​
  • Dinàmica molecular  [73] ​
  • Molecular dynamics  [71] ​
  • Química quàntica  [64] ​
  • Quantum chemistry  [63] ​
  • Aromaticitat (Química)  [62] ​
  • Aromaticity (Chemistry)  [62] ​
  • Chemical reactions  [61] ​
  • Reaccions químiques  [58] ​
  • ... View More​
Date Issued ​
  • 2020 - 2021  [49] ​
  • 2010 - 2019  [604] ​
  • 2000 - 2009  [92] ​
  • 1990 - 1999  [36] ​
  • 1987 - 1989  [2] ​
Type ​
  • Article  [783] ​
Language (ISO) ​
  • English  [733] ​
  • Catalan  [37] ​
  • Spanish  [5] ​
  • German  [2] ​
Access conditions ​
  • open accessOpen  [408] ​
  • embargoed accessEmbargoed  [375] ​
​

Now showing items 1-24 of 783
1 2 | … 33

Electron localization function at the correlated level

2006 Article open access ​

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

Enric Canadell i la química teòrica

1997 Article open access ​

Miró i Ametller, Joan Vázquez Ramió, Eva ​

Critical thoughts on computing atom condensed Fukui functions

2007 Article open access ​

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 open access ​

Carbó-Dorca, Ramon Besalú i Llorà, Emili ​

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

2003 Article open access ​

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

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3

2009 Article open access ​

Luis Luis, Josep Maria Reis, Heribert Papadopoulos, Manthos G. Kirtman, Bernard ​

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

2008 Article open access ​

Kirtman, Bernard Luis Luis, Josep Maria ​

The hardness profile as a tool to detect spurious stationary points in the potential energy surface

2004 Article open access ​

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

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

2003 Article open access ​

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

Energy partitioning for "fuzzy" atoms

2004 Article open access ​

Salvador Sedano, Pedro Mayer, István ​

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

2000 Article open access ​

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

Panorama de la ignorancia

1996 Article open access ​

Miró i Ametller, Joan ​

Regioselectividad en fullerenos, una visión computacional

2012 Article open access ​

Swart, Marcel Osuna Oliveras, Sílvia Garcia Borràs, Marc Luis Luis, Josep Maria et al. ​

Synthetic Cyclolipopeptides Selective against Microbial, Plant and Animal Cell Targets by Incorporation of D-Amino Acids or Histidine

2016 Article open access ​

Vilà Roura, Sílvia Badosa Romañó, Esther Montesinos Seguí, Emilio Planas i Grabuleda, Marta et al. ​

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

2016-03-15 Article embargoed access ​

Blancafort San José, Lluís Ovejas, Virginia Montero, Raúl Fernández Fernández, Marta et al. ​

Negative Fukui functions: new insights based on electronegativity equalization

2003 Article open access ​

Bultinck, Patrick Carbó-Dorca, Ramon Langenaeker, Wilfried ​

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

2013 Article embargoed access ​

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

Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool?

1996 Article open access ​

Torrent Sucarrat, Miquel Gili Trujillo, Pedro Duran i Portas, Miquel Solà i Puig, Miquel ​

Fuzzy set Theory and Quantum Chemistry

1987 Article open access ​

Carbó-Dorca, Ramon ​

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

1991 Article open access ​

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

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

2013 Article embargoed access ​

Garcia Borràs, Marc Osuna Oliveras, Sílvia Swart, Marcel Luis Luis, Josep Maria et al. ​

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

2014-01-01 Article embargoed access ​

Aroua, Safwan Garcia Borràs, Marc Osuna Oliveras, Sílvia Yamakoshi, Yoko ​

Formulació matricial de la teoria de pertorbacions de Rayleigh-Schrödringer: monodimensional

1996 Article open access ​

Besalú i Llorà, Emili 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 open access ​

Moret Solà, Sònia Hidalgo Muñoz, Manuela Sánchez Navarro, Juan Manuel ​
Now showing items 1-24 of 783
1 2 | … 33
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Discover
Author ​
  • Solà i Puig, Miquel  [201] ​
  • Luis Luis, Josep Maria  [112] ​
  • Costas Salgueiro, Miquel  [90] ​
  • Poater Teixidor, Albert  [84] ​
  • Ribas Salamaña, Xavi  [69] ​
  • Swart, Marcel  [62] ​
  • Cavallo, Luigi  [51] ​
  • Duran i Portas, Miquel  [46] ​
  • Poater i Teixidor, Jordi  [43] ​
  • Company Casadevall, Anna  [41] ​
  • ... View More​
Subject ​
  • Density functionals  [182] ​
  • Funcional de densitat, Teoria del  [177] ​
  • Dinàmica molecular  [73] ​
  • Molecular dynamics  [71] ​
  • Química quàntica  [64] ​
  • Quantum chemistry  [63] ​
  • Aromaticitat (Química)  [62] ​
  • Aromaticity (Chemistry)  [62] ​
  • Chemical reactions  [61] ​
  • Reaccions químiques  [58] ​
  • ... View More​
Date Issued ​
  • 2020 - 2021  [49] ​
  • 2010 - 2019  [604] ​
  • 2000 - 2009  [92] ​
  • 1990 - 1999  [36] ​
  • 1987 - 1989  [2] ​
Type ​
  • Article  [783] ​
Language (ISO) ​
  • English  [733] ​
  • Catalan  [37] ​
  • Spanish  [5] ​
  • German  [2] ​
Access conditions ​
  • open accessOpen  [408] ​
  • embargoed accessEmbargoed  [375] ​
  • Browse  ​

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