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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2026 | au_constant_potential_o_1_0_994 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -17.49411485; eV | |||
 | 19-Jan-2026 | au_constant_potential_bare_1_006 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -30.52284297; eV | |||
 | 19-Jan-2026 | au_constant_potential_bare_0_994 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -13.28293869; eV | |||
 | 19-Jan-2026 | au_constant_potential_bare | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -23.06957400; eV | |||
 | 19-Jan-2026 | au_oh_4 | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -61.42520427; eV | |||
 | 13-Apr-2026 | /NOx_adsorbates/NO3/Ag3/tridentate no3_ag3_tridentate-flat_freq | Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max | vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex | Single point | DFT | - | -70.63224606; eV | |||
| 13-Apr-2026 | /NOx_adsorbates/NO3/Ag3/tridentate no3_ag3_tridentate-flat_opt | Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max | vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex | Single point | DFT | - | -70.63305901; eV | |||
| 13-Apr-2026 | /NOx_adsorbates/NO3/Ag3/center no3_ag3_bridge_freq | Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max | vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex | Single point | DFT | - | -70.63302812; eV | |||
| 13-Apr-2026 | /NOx_adsorbates/NO3/Ag3/bridge no3_ag3_bridge_freq | Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max | vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex | Single point | DFT | - | -70.62138813; eV | |||
| 13-Apr-2026 | /NOx_adsorbates/NO3/Ag3/chelate no3_ag3_chelate_opt | Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max | vasp; 6.4.1; 05Apr23 (build May 28 2025 13:56:54) complex | Single point | DFT | - | -70.62482468; eV |
Results 392561-392570 of 397899 (Search time: 0.224 seconds).
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- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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