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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 studiesDownload
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...
Testing the Limits of Approximate Solutions of the Quantum-Classical Liouville Equation for Modelling Quantum Processes Occurring in Condensed Phase EnvironmentsDownload
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...
Theoretical Studies of Proton-Coupled Electron Transfer Reactions via the Mixed Quantum-Classical Liouville ApproachDownload
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...