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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Aug-2024 | /DT-BM NF-BM-P2 | Tolbatov, Iogann | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -1135.01737740; Eh | |||
 | 29-Aug-2024 | /NF-SOL NF-SOL-R1 | Tolbatov, Iogann | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -432.233833872; Eh | |||
 | 29-Aug-2024 | /DT-BM NF-BM-R2 | Tolbatov, Iogann | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -779.247746017; Eh | |||
 | 29-Aug-2024 | /NF-SOL NF-SOL-R3_P3 | Tolbatov, Iogann | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -229.195108211; Eh | |||
 | 19-Nov-2024 | /Ag/MD/K_72_H2O_CO2_1/slow_growth/K_move 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1373.75850691; eV | |||
 | 19-Nov-2024 | /Ag/MD/Ba_72_H2O_CO2/slow_growth/Ba_move 0 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1380.65499030; eV | |||
 | 19-Nov-2024 | /Ag/MD/Ba_72_H2O_CO2/slow_growth/Ba_move 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1380.31508212; eV | |||
 | 19-Nov-2024 | /Ag/MD/Ba_72_H2O_CO2/slow_growth/Ba_move 1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1381.47325271; eV | |||
 | 19-Nov-2024 | /Ag/MD/K_72_H2O_CO2_1/slow_growth/K_move 2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1373.68784776; eV | |||
 | 19-Nov-2024 | /Ag/MD/K_72_H2O_CO2_1/slow_growth/K_move 1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1373.48904324; eV |
Results 78431-78440 of 104126 (Search time: 0.045 seconds).
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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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