| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3233 | 2015 |
| Shape maps and polyhedral interconversion paths in transition metal chemistry S Alvarez, P Alemany, D Casanova, J Cirera, M Llunell, D Avnir Coordination chemistry reviews 249 (17-18), 1693-1708, 2005 | 1063 | 2005 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 917 | 2021 |
| SHAPE, version 2.1 M Llunell, D Casanova, J Cirera, P Alemany, S Alvarez Universitat de Barcelona, Barcelona, Spain 2103, 2013 | 888 | 2013 |
| The rich stereochemistry of eight‐vertex polyhedra: a continuous shape measures study D Casanova, M Llunell, P Alemany, S Alvarez Chemistry–A European Journal 11 (5), 1479-1494, 2005 | 859 | 2005 |
| Mechanism for singlet fission in pentacene and tetracene: From single exciton to two triplets PM Zimmerman, F Bell, D Casanova, M Head-Gordon Journal of the American Chemical Society 133 (49), 19944-19952, 2011 | 508 | 2011 |
| Theoretical modeling of singlet fission D Casanova Chemical reviews 118 (15), 7164-7207, 2018 | 461 | 2018 |
| Minimal distortion pathways in polyhedral rearrangements D Casanova, J Cirera, M Llunell, P Alemany, D Avnir, S Alvarez Journal of the American Chemical Society 126 (6), 1755-1763, 2004 | 446 | 2004 |
| Distortions in Octahedrally Coordinated d0 Transition Metal Oxides: A Continuous Symmetry Measures Approach KM Ok, PS Halasyamani, D Casanova, M Llunell, P Alemany, S Alvarez Chemistry of materials 18 (14), 3176-3183, 2006 | 385 | 2006 |
| Polyhedral structures with an odd number of vertices: nine‐coordinate metal compounds A Ruiz‐Martínez, D Casanova, S Alvarez Chemistry–A European Journal 14 (4), 1291-1303, 2008 | 381 | 2008 |
| SHAPE v. 2.1 M Llunell, D Casanova, J Cirera, P Alemany, S Alvarez University of Barcelona: Barcelona, Spain, 2013 | 280 | 2013 |
| Shape M Llunell, D Casanova, J Cirera, P Alemany, S Alvarez Program for the Stereochemical Analysis of Molecular Fragments by Means of …, 2013 | 270 | 2013 |
| Shape and Symmetry of Heptacoordinate Transition‐Metal Complexes: Structural Trends D Casanova, P Alemany, JM Bofill, S Alvarez Chemistry–A European Journal 9 (6), 1281-1295, 2003 | 262 | 2003 |
| Restricted active space spin-flip configuration interaction approach: theory, implementation and examples D Casanova, M Head-Gordon Physical Chemistry Chemical Physics 11 (42), 9779-9790, 2009 | 257 | 2009 |
| Coupling of molecular emitters and plasmonic cavities beyond the point-dipole approximation T Neuman, R Esteban, D Casanova, FJ García-Vidal, J Aizpurua Nano letters 18 (4), 2358-2364, 2018 | 187 | 2018 |
| Spin-flip methods in quantum chemistry D Casanova, AI Krylov Physical Chemistry Chemical Physics 22 (8), 4326-4342, 2020 | 154 | 2020 |
| Electronic structure study of singlet fission in tetracene derivatives D Casanova Journal of chemical theory and computation 10 (1), 324-334, 2014 | 148 | 2014 |
| Donor–Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes … R Long, D Casanova, WH Fang, OV Prezhdo Journal of the American Chemical Society 139 (7), 2619-2629, 2017 | 147 | 2017 |
| Higher order π-conjugated polycyclic hydrocarbons with open-shell singlet ground state: nonazethrene versus nonacene R Huang, H Phan, TS Herng, P Hu, W Zeng, S Dong, S Das, Y Shen, ... Journal of the American Chemical Society 138 (32), 10323-10330, 2016 | 144 | 2016 |
| High yield ultrafast intramolecular singlet exciton fission in a quinoidal bithiophene O Varnavski, N Abeyasinghe, J Arago, JJ Serrano-Perez, E Ortí, ... The Journal of Physical Chemistry Letters 6 (8), 1375-1384, 2015 | 138 | 2015 |
Pere AlemanyDepartament de Ciència de Materials i Química Física, Universitat de BarcelonaE-mail megerősítve itt: ub.edu