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Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on Dimer
The incorporation of mutual polarization in multiscale simulations where different regions of the system are treated at different level …
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Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on Dimer
The diamine cation is not a chemical example where density functional theory fails
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Calculations of Al dopant in α-quartz using a variational implementation of the Perdew--Zunger self-interaction correction
The energetics and atomic structure associated with the localized hole formed near an Al-atom dopant in α-quartz are calculated using a …
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Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators
The shift from iodide-based redox mediators in dye-sensitized solar cells toward octahedral cobalt complexes has led to a significant …
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Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators
Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form
Perdew–Zunger self-interaction corrected (PZ-SIC) density functional theory calculations of the atomization energy of 35 molecules are …
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Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects
By using a newly implemented QM/MM multiscale MD method to simulate the excited state dynamics of the Ir 2(dimen)42+ (dimen = …
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Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects
Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex
Coordination chemistry has been a consistently active branch of chemistry since Werner’s seminal theory of coordination compounds …
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Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions
Os(II)/(III) and Co(II)/(III) polypyridine complexes in aqueous solution are robust molecular entities both in freely solute state and …
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Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions
Folding of the cocaine aptamer studied by EPR and fluorescence spectroscopies using the bifunctional spectroscopic probe Ç
The cocaine aptamer is a DNA molecule that binds cocaine at the junction of three helices. The bifunctional spectroscopic probe Ç was …
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Folding of the cocaine aptamer studied by EPR and fluorescence spectroscopies using the bifunctional spectroscopic probe Ç