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Skip to Search Results- 2Mixed Quantum-Classical Dynamics
- 2Proton Transfer
- 1 Computational Chemistry
- 1 Metal-Organic Frameworks
- 1 Molecular Dynamics
- 1Carbonic acid
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Applications of DECIDE Quantum-Classical Dynamics: Proton Transfer and Quantum Battery Models
DownloadSpring 2022
The quantum-classical Liouville equation (QCLE) provides a foundation for simulating the dynamics of quantum systems coupled to classical environments. Many processes including proton-transfer reactions, electron-transfer reactions, and heat transport in molecular junctions, for example, take...
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Computational Investigation of Electrical Conductivities and Magnetism of Phosphonate Metal-Organic Frameworks and Frontier Orbital Gaps, Structure, and Proton Transfer Mechanisms in Phosphonate Hydrogen-Bonded Organic Frameworks
DownloadSpring 2024
The study of metal-organic frameworks (MOFs) and hydrogen-bonded organic frameworks (HOFs) has gained much interest over the last decade. MOFs and HOFs are constructed through the self-assembly of organic building units and metals (in the case of MOFs), giving rise to a diverse range of...
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Insights into the reactivity of H2CO3 and its derivatives in bulk water, water clusters, and at the air/water interface: Ab initio molecular dynamics and metadynamics studies
DownloadFall 2014
H2CO3 can decompose into CO2 in water either via the water route (H2CO3 ↔ CO2+H2O ) or the hydroxide route (H2CO3 + H2O ↔ CO2+OH−+H3O+). The water route reactions play a fundamental role in the global carbon cycle, and the hydroxide route reactions play an important role in the regulation of...
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Fall 2021
The study of energy transport through molecules has gathered much attention in recent years due to its crucial role in the operation of a host of nano-devices. Understanding the details of such processes can aid in the development of novel molecular electronics and nanophononic devices. Over the...
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Testing the Limits of Approximate Solutions of the Quantum-Classical Liouville Equation for Modelling Quantum Processes Occurring in Condensed Phase Environments
DownloadFall 2018
Many methods exist for simulating the nonadiabatic dynamics of mixed quantum-classical systems, some of which are more accurate than others. Some of the most accurate methods are based on solving the quantum-classical Liouville equation (QCLE) represented in the adiabatic basis, in terms of an...
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Theoretical Studies of Proton-Coupled Electron Transfer Reactions via the Mixed Quantum-Classical Liouville Approach
DownloadSpring 2016
The nonadiabatic dynamics of model proton-coupled electron transfer (PCET) reactions were investigated for the first time using a surface-hopping algorithm based on the solution of the mixed quantum-classical Liouville (MQCL) equation. This method provides a rigorous treatment of quantum...