Computational Chemistry
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- 2023
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Mark
Particle Adsorption Using a Quartz Crystal Microbalance with Dissipation by Applying a Kelvin-Voigt-Based Viscoelastic Model and the Gauss-Newton Method
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- Contribution to journal › Article
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Mark
A study of hydroelastic fluid-structure interaction with application to immersed cantilevers
2023)(
- Thesis › Doctoral thesis (compilation)
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Mark
Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
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- Contribution to journal › Article
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Mark
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
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- Contribution to journal › Article
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Mark
Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose
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- Contribution to journal › Article
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Mark
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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Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
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- 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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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
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Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
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- Contribution to journal › Article