Empirical double‐hybrid density functional theory: A 'third way'in between WFT and DFT
Double hybrid density functional theory arguably sits on the seamline between wavefunction
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …
Data science meets physical organic chemistry
Conspectus At the heart of synthetic chemistry is the holy grail of predictable catalyst design.
In particular, researchers involved in reaction development in asymmetric catalysis have …
In particular, researchers involved in reaction development in asymmetric catalysis have …
Minimally empirical double-hybrid functionals trained against the GMTKN55 database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
We present a family of minimally empirical double-hybrid DFT functionals parametrized
against the very large and diverse GMTKN55 benchmark. The very recently proposed …
against the very large and diverse GMTKN55 benchmark. The very recently proposed …
Model chemistry recommendations for scaled harmonic frequency calculations: A benchmark study
Despite the widespread popularity of scaled harmonic frequency calculations to predict
experimental fundamental frequencies in chemistry, sparse benchmarking is available to …
experimental fundamental frequencies in chemistry, sparse benchmarking is available to …
The quest for highly accurate excitation energies: A computational perspective
We provide an overview of the successive steps that made it possible to obtain increasingly
accurate excitation energies with computational chemistry tools, eventually leading to …
accurate excitation energies with computational chemistry tools, eventually leading to …
Bulk and interfacial nanostructure and properties in deep eutectic solvents: Current perspectives and future directions
Deep eutectic solvents (DESs) are a tailorable class of solvents that are rapidly gaining
scientific and industrial interest. This is because they are distinct from conventional …
scientific and industrial interest. This is because they are distinct from conventional …
Quantum chemistry calculations for metabolomics: Focus review
A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …
composition of complex biological and environmental samples. However, despite advances …
Influence of functional groups on low-temperature combustion chemistry of biofuels
Ongoing progress in synthetic biology, metabolic engineering, and catalysis continues to
produce a diverse array of advanced biofuels with complex molecular structure and …
produce a diverse array of advanced biofuels with complex molecular structure and …
The quest for superheavy elements and the limit of the periodic table
The borders of the periodic table of the elements and of the chart of nuclides are not set in
stone. The desire to explore the properties of atoms and their nuclei in a regime of very large …
stone. The desire to explore the properties of atoms and their nuclei in a regime of very large …
The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations
Density functional theory (DFT) has become ubiquitous for chemical applications in research
and in education. The exact functional at the foundation of DFT is unfortunately unknown …
and in education. The exact functional at the foundation of DFT is unfortunately unknown …