tiheysfunktionaaliteoria
http://www.yso.fi/onto/yso/p28852
Liittyvät julkaisut ja muut tuotokset
1/16
- Measurements of binding energies and electromagnetic moments of silver isotopes : A complementary benchmark of density functional theory (2024) de Groote, R. P.; et al.; A1; OA
- A novel alpha-amylase inhibitor-based spirooxindole-pyrrolidine-clubbed thiochromene-pyrzaole pharmacophores : Unveiling the [3+2] cycloaddition reaction by molecular electron density theory (2023) Islam, Mohammad Shahidul; et al.; A1
- Approximating constant potential DFT with canonical DFT and electrostatic corrections (2023) Domínguez-Flores, Fabiola; et al.; A1; OA
- Directing Intrinsic Chirality in Gold Nanoclusters : Preferential Formation of Stable Enantiopure Clusters in High Yield and Experimentally Unveiling the “Super” Chirality of Au144 (2023) Truttmann, Vera; et al.; A1; OA
- Electronic and optical properties of gold clusters with carbene ligands using density functional theory calculations (2023) Sabooni Asre Hazer, Maryam; G5; OA; 978-951-39-9635-2
- Electronic structure and elasticity of two-dimensional metals of group 10 : A DFT study (2023) Abidi, Kameyab Raza; et al.; A4; OA
- Grand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe2 Edges (2023) Pedersen, Pernille D.; et al.; A1; OA
- Insight into a novel cobalt complex with promising electric energy stocker properties : A combined DFT and experimental study (2023) Makhlouf, Jawher; et al.; A1
- N−X···O−N Halogen Bonds in Complexes of N‐Haloimides and Pyridine‐N‐oxides : A Large Data Set Study (2023) Puttreddy, Rakesh; et al.; A1; OA
- ReO as a Brønsted acidic modifier in glycerol hydrodeoxygenation : Computational insight into the balance between acid and metal catalysis (2023) Korpelin, Ville; et al.; A1; OA
