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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2025 | E4_m06l_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06L | GENECP | -3751.2110901; Eh | |||
 | 20-May-2025 | E4_bp86_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | GENECP | -3751.8264062; Eh | |||
 | 20-May-2025 | E4_bmk_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | GENECP | -3748.8516099; Eh | |||
 | 20-May-2025 | E4_m06_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | GENECP | -3750.6687635; Eh | |||
 | 2-Dec-2025 | /Interlayer_Spacing/2Pd_pore L1_L2 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -723.21095658; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/rh/111 rh-4a14-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -414.82917268; eV | |||
 | 2-Dec-2025 | /Ab-inito-molecular-dynamics/In(OH)3-m-HfO2/In(OH)3-m-HfO2-CH3O In(OH)₃-m-HfO₂-CH₃O-part4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Ab-Initio Molecular Dynamics | DFT | - | -1983.04879412; eV | |||
 | 2-Dec-2025 | /Ab-inito-molecular-dynamics/In(OH)3-m-HfO2/In(OH)3-m-HfO2-HCOO In(OH)₃-m-HfO₂-HCOO-part3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Ab-Initio Molecular Dynamics | DFT | - | -1979.38592849; eV | |||
 | 2-Dec-2025 | /Ab-inito-molecular-dynamics/In(OH)3-m-ZrO2/In(OH)3-m-ZrO2-pristine In(OH)₃-m-ZrO₂-pristine-part4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Ab-Initio Molecular Dynamics | DFT | - | -1845.36932011; eV | |||
 | 19-Jan-2026 | /MDs/2.5nm/vacancy/shell0.05 cubic | Ibáñez-Alé, Enric | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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