Machine learning for electronically excited states of molecules
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
Semiconductor-based dynamic heterojunctions as an emerging strategy for high direct-current mechanical energy harvesting
Direct-current (DC) power generation through mechanically modulated semiconductor-
based heterojunctions is a newly found physical phenomenon, where mechanical-to-electric …
based heterojunctions is a newly found physical phenomenon, where mechanical-to-electric …
[HTML][HTML] Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
MM Melander - Current Opinion in Electrochemistry, 2021 - Elsevier
The unique feature of electrochemistry is the ability to control reaction thermodynamics and
kinetics by the application of electrode potential. Recently, theoretical methods and …
kinetics by the application of electrode potential. Recently, theoretical methods and …
First-principles nonadiabatic dynamics of molecules at metal surfaces with vibrationally coupled electron transfer
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving
electron transfer has been a long-standing challenge for theory. Here, we tackle this …
electron transfer has been a long-standing challenge for theory. Here, we tackle this …
Theoretical study of nonadiabatic hydrogen atom scattering dynamics on metal surfaces using the hierarchical equations of motion method
Hydrogen atom scattering on metal surfaces is investigated based on a simplified Newns–
Anderson model. Both the nuclear and electronic degrees of freedom are treated quantum …
Anderson model. Both the nuclear and electronic degrees of freedom are treated quantum …
A Linearized Semiclassical Dynamics Study of the Multiquantum Vibrational Relaxation of NO Scattering from a Au (111) Surface
The vibrational relaxation of NO molecules scattering from a Au (111) surface has served as
the focus of efforts to understand nonadiabatic energy transfer at metal–molecule interfaces …
the focus of efforts to understand nonadiabatic energy transfer at metal–molecule interfaces …
Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective
Heterogeneous catalysis plays a critical role in many industrial processes, including the
production of fuels, chemicals, and pharmaceuticals, and research to improve current …
production of fuels, chemicals, and pharmaceuticals, and research to improve current …
Nonadiabatic dynamics near metal surfaces with periodic drivings: A generalized surface hop** in Floquet representation
With light–matter interaction extending into the strong regime, as well as rapid development
of laser technology, systems subjecting to a time-periodic perturbation have attracted broad …
of laser technology, systems subjecting to a time-periodic perturbation have attracted broad …
First-principles insights into adiabatic and nonadiabatic vibrational energy-transfer dynamics during molecular scattering from metal surfaces: the importance of …
Energy transfer is ubiquitous during molecular collisions and reactions at gas–surface
interfaces. Of particular importance is vibrational energy transfer because of its relevance to …
interfaces. Of particular importance is vibrational energy transfer because of its relevance to …
Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic dynamics of molecules on metal surfaces
Mixed quantum-classical (MQC) methods for simulating the dynamics of molecules at metal
surfaces have the potential to accurately and efficiently provide mechanistic insight into …
surfaces have the potential to accurately and efficiently provide mechanistic insight into …