Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
Delocalization error: The greatest outstanding challenge in density‐functional theory
Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …
molecules and materials with the expectation of high accuracy. However, in certain …
Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
Toward the next generation of density functionals: Esca** the zero-sum game by using the exact-exchange energy density
Conspectus Kohn–Sham density functional theory (KS DFT) is arguably the most widely
applied electronic-structure method with tens of thousands of publications each year in a …
applied electronic-structure method with tens of thousands of publications each year in a …
Full implementation, optimization, and evaluation of a range-separated local hybrid functional with wide accuracy for ground and excited states
We report the first full and efficient implementation of range-separated local hybrid
functionals (RSLHs) into the TURBOMOLE program package. This enables the computation …
functionals (RSLHs) into the TURBOMOLE program package. This enables the computation …
Embedding methods for quantum chemistry: applications from materials to life sciences
Quantum mechanical embedding methods hold the promise to transform not just the way
calculations are performed, but to significantly reduce computational costs and improve …
calculations are performed, but to significantly reduce computational costs and improve …
Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond
TM Maier, AV Arbuznikov… - Wiley Interdisciplinary …, 2019 - Wiley Online Library
The state of the art in the development, implementation, validation, and application of local
hybrid functionals with position‐dependent exact‐exchange admixture is reviewed …
hybrid functionals with position‐dependent exact‐exchange admixture is reviewed …
Assessing the accuracy of local hybrid density functional approximations for molecular response properties
A comprehensive overview of the performance of local hybrid functionals for molecular
properties like excited states, ionization potentials within the GW framework, polarizabilities …
properties like excited states, ionization potentials within the GW framework, polarizabilities …
Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
Long-range corrected (range-separated hybrid) functionals represent a relatively new class
of functionals for generalized Kohn-Sham theory that have proven to be very successful, for …
of functionals for generalized Kohn-Sham theory that have proven to be very successful, for …
New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides
P Liao, EA Carter - Chemical Society Reviews, 2013 - pubs.rsc.org
Photocatalytic production of transportation fuels should be among our long term strategies to
achieve energy and environmental sustainability for the planet, but the technology is …
achieve energy and environmental sustainability for the planet, but the technology is …