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| Issue Date | Title | Author(s) |
|---|---|---|
| 12-Nov-2018 | Effects of temperature on the shape and symmetry of molecules and solids | Carreras Conill, Abel; Bernuz, Efrem; Marugan, Xavier; Llunell Marí, Miquel; Alemany i Cahner, Pere |
| 21-Aug-2019 | Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states | Bofill i Villà, Josep M.; Ribas Ariño, Jordi; Valero Montero, Rosendo; Albareda, Guillermo; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang |
| 7-May-2018 | Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methods | Albareda, Guillermo; Bofill i Villà, Josep M.; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang; Rubio Martínez, Jaime |
| 15-Apr-1999 | Ab initio ground potential energy surface, VTST and QCT study of the O(3P) + CH4(X1A1) → OH(X2Π) + CH3(X2A2'') reaction | González Pérez, Miguel; Hernando, Jordi; Millán, Judith; Sayós Ortega, Ramón |
| 1-Nov-1999 | Ab initio ground potential energy surface and quasiclassical trajectory study of the O(1D)+CH4(X1A1)→OH(X 2Π)+CH3(X 2A ″2) reaction dynamics | González Pérez, Miguel; Hernando, Jordi; Baños, Irene; Sayós Ortega, Ramón |
| 2-Apr-2015 | Conditional Born-Oppenheimer dynamics: quantum dynamics simulations for the model porphine | Albareda, Guillermo; Bofill i Villà, Josep M.; Tavernelli, Ivano; Huarte Larrañaga, Fermín; Illas i Riera, Francesc; Rubio, Angel |
| 24-Oct-2014 | Experimental and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ions | López Marne, Estefanía; Lucas Alcorta, José María; Andrés Llopis, Jaime de; Albertí i Wirsing, Margarida; Bofill i Villà, Josep M.; Bassi, Davide; Aguilar Navarro, Antonio |
| 17-Feb-2021 | Combinatorial k-means clustering as a machine learning tool applied to diabetes mellitus type 2 | Nedyalkova, Miroslava; Madurga Díez, Sergio; Simeonov, Vasil |
| 27-Nov-2012 | Molecular dynamics study of hydrogen atom recombination over silica, based on a new analytical DFT potential energy surface | Gamallo Belmonte, Pablo; Rutigliano, Maria; Orlandini, S.; Cacciatore, M.; Sayós Ortega, Ramón |
| 30-Nov-2009 | Chiral selection by interfacial shearing of self-assembled achiral molecules | Petit Garrido, Núria; Ignés i Mullol, Jordi; Claret Bonet, Josep; Sagués i Mestre, Francesc |
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