Quantum mechanical continuum solvation models
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
Recent advances and perspectives on nonadiabatic mixed quantum–classical dynamics
Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …
computational theoretical approaches in quantum chemistry tailored to investigate the time …
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two …
We present two new hybrid meta exchange-correlation functionals, called M06 and M06-2X.
The M06 functional is parametrized including both transition metals and nonmetals, whereas …
The M06 functional is parametrized including both transition metals and nonmetals, whereas …
Toward reliable density functional methods without adjustable parameters: The PBE0 model
We present an analysis of the performances of a parameter free density functional model
(PBE0) obtained combining the so called PBE generalized gradient functional with a …
(PBE0) obtained combining the so called PBE generalized gradient functional with a …
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
Time-dependent density-functional (TDDFT) methods are applied within the adiabatic
approximation to a series of molecules including C 70. Our implementation provides an …
approximation to a series of molecules including C 70. Our implementation provides an …
Facet-Dependent Activation of Oxalic Acid over Magnetic Recyclable Fe3S4 for Efficient Pollutant Removal under Visible Light Irradiation: Enhanced Catalytic …
Z Yang, Z Wang, J Wang, Y Li… - Environmental Science & …, 2022 - ACS Publications
Photo-Fenton-like reaction based on oxalic acid (OA) activation is a promising method for
the fast degradation of pollutants due to the low cost and safety. Hence, the magnetic …
the fast degradation of pollutants due to the low cost and safety. Hence, the magnetic …
Purely organic electroluminescent material realizing 100% conversion from electricity to light
H Kaji, H Suzuki, T Fukushima, K Shizu… - Nature …, 2015 - nature.com
Efficient organic light-emitting diodes have been developed using emitters containing rare
metals, such as platinum and iridium complexes. However, there is an urgent need to …
metals, such as platinum and iridium complexes. However, there is an urgent need to …
Highly Efficient Photocatalytic H2 Evolution from Water using Visible Light and Structure‐Controlled Graphitic Carbon Nitride
The major challenge of photocatalytic water splitting, the prototypical reaction for the direct
production of hydrogen by using solar energy, is to develop low‐cost yet highly efficient and …
production of hydrogen by using solar energy, is to develop low‐cost yet highly efficient and …
Time-dependent density functional theory within the Tamm–Dancoff approximation
A computationally simple method for molecular excited states, namely, the Tamm–Dancoff
approximation to time-dependent density functional theory, is proposed and implemented …
approximation to time-dependent density functional theory, is proposed and implemented …
Adiabatic time-dependent density functional methods for excited state properties
F Furche, R Ahlrichs - The Journal of chemical physics, 2002 - pubs.aip.org
There is a broad interest in properties of electronic excited states ranging from spectroscopy
to photochemistry and biology. 1, 2 In fact, for a deeper understanding of most photophysical …
to photochemistry and biology. 1, 2 In fact, for a deeper understanding of most photophysical …