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- 2024
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A comprehensive exploration of structural and electronic properties of molybdenum clusters
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- Contribution to journal › Article
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Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
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- Contribution to journal › Article
- 2023
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The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
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- Contribution to journal › Article
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An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
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- Contribution to journal › Article
- 2022
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Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
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- Contribution to journal › Article
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Benchmarking ANO-R basis set for multiconfigurational calculations
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- Contribution to journal › Article
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Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
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- Contribution to journal › Article
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A program system for self-consistent embedded potentials for ionic crystals
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- Contribution to journal › Article
- 2020
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Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
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- Contribution to journal › Article
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The ANO-R Basis Set
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- Contribution to journal › Article