Computational Chemistry
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- 2023
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Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
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- Contribution to journal › Article
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Phase transitions of ionic fluids in nanoporous electrodes
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- Contribution to journal › Article
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Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
2023) In Journal of Chemical Theory and Computation(
- Contribution to journal › Article
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Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
2023) In Journal of Chemical Theory and Computation(
- Contribution to journal › Article
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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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Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
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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
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Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose
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- Contribution to journal › Article
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Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
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Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
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- Contribution to journal › Article