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 | 708 | 2021 |
Nine questions on energy decomposition analysis J Andrés, PW Ayers, RA Boto, R Carbó‐Dorca, H Chermette, J Cioslowski, ... Journal of Computational Chemistry 40 (26), 2248-2283, 2019 | 131 | 2019 |
Separation of dynamic and nondynamic correlation E Ramos-Cordoba, P Salvador, E Matito Physical Chemistry Chemical Physics 18 (34), 24015-24023, 2016 | 111 | 2016 |
Oxidation states from wave function analysis E Ramos-Cordoba, V Postils, P Salvador Journal of chemical theory and computation 11 (4), 1501-1508, 2015 | 101 | 2015 |
Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations E Ramos-Cordoba, DS Lambrecht, M Head-Gordon Faraday discussions 150, 345-362, 2011 | 84 | 2011 |
Communication: an approximation to Bader's topological atom P Salvador, E Ramos-Cordoba The Journal of Chemical Physics 139 (7), 2013 | 69 | 2013 |
Toward a unique definition of the local spin E Ramos-Cordoba, E Matito, I Mayer, P Salvador Journal of chemical theory and computation 8 (4), 1270-1279, 2012 | 68 | 2012 |
Local descriptors of dynamic and nondynamic correlation E Ramos-Cordoba, E Matito Journal of Chemical Theory and Computation 13 (6), 2705-2711, 2017 | 62 | 2017 |
How Aromatic Are Molecular Nanorings? The Case of a Six‐Porphyrin Nanoring I Casademont‐Reig, R Guerrero‐Avilés, E Ramos‐Cordoba, ... Angewandte Chemie 133 (45), 24282-24290, 2021 | 49 | 2021 |
How do the Hückel and baird rules fade away in annulenes? I Casademont-Reig, E Ramos-Cordoba, M Torrent-Sucarrat, E Matito Molecules 25 (3), 711, 2020 | 47 | 2020 |
Comprehensive benchmarking of density matrix functional approximations M Rodríguez-Mayorga, E Ramos-Cordoba, M Via-Nadal, M Piris, E Matito Physical Chemistry Chemical Physics 19 (35), 24029-24041, 2017 | 43 | 2017 |
Local spin analysis and chemical bonding E Ramos‐Cordoba, P Salvador, M Reiher Chemistry–A European Journal 19 (45), 15267-15275, 2013 | 36 | 2013 |
Local spins: improved Hilbert-space analysis E Ramos-Cordoba, E Matito, P Salvador, I Mayer Physical Chemistry Chemical Physics 14 (44), 15291-15298, 2012 | 36 | 2012 |
The atomic orbitals of the topological atom E Ramos-Cordoba, P Salvador, I Mayer The Journal of Chemical Physics 138 (21), 2013 | 32 | 2013 |
H4: A challenging system for natural orbital functional approximations E Ramos-Cordoba, X Lopez, M Piris, E Matito The Journal of chemical physics 143 (16), 2015 | 29 | 2015 |
Singling out dynamic and nondynamic correlation M Via-Nadal, M Rodríguez-Mayorga, E Ramos-Cordoba, E Matito The Journal of Physical Chemistry Letters 10 (14), 4032-4037, 2019 | 25 | 2019 |
Diradical character from the local spin analysis E Ramos-Cordoba, P Salvador Physical Chemistry Chemical Physics 16 (20), 9565-9571, 2014 | 25 | 2014 |
Bonding description of the Harpoon mechanism M Rodríguez-Mayorga, E Ramos-Cordoba, P Salvador, M Solà, E Matito Molecular Physics 114 (7-8), 1345-1355, 2016 | 20 | 2016 |
Two new constraints for the cumulant matrix E Ramos-Cordoba, P Salvador, M Piris, E Matito The Journal of Chemical Physics 141 (23), 2014 | 20 | 2014 |
Electron correlation effects in third-order densities M Rodriguez-Mayorga, E Ramos-Cordoba, F Feixas, E Matito Physical Chemistry Chemical Physics 19 (6), 4522-4529, 2017 | 18 | 2017 |