Computational Chemistry
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- 2023
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Phase transitions of ionic fluids in nanoporous electrodes
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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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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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A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
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- Contribution to journal › Article
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Chemometrics in Protein Formulation : Stability Governed by Repulsion and Protein Unfolding
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- Contribution to journal › Article
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(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
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- Contribution to journal › Debate/Note/Editorial
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Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
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- Contribution to journal › Article
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Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
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- Contribution to journal › Article
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Direct Determination of the Rate of Intersystem Crossing in a Near-IR Luminescent Cr(III) Triazolyl Complex
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- Contribution to journal › Article
- 2022
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A modified Jarzynski free-energy estimator to eliminate non-conservative forces and its application in nanoparticle-membrane interactions
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- Contribution to journal › Article