TYC talk
I just introduced myself to the Thomas Young Center with a talk on “Organic crystal modeling: A hierarchy of quantum chemical methods”. [pdf of talk]
Don’t rely on error compensation!
The ChemistryOpen review article on “Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources” has been highlighted by Computational Chemistry Highlights. The article describes the problems in utilizing
PBEh-3c: A popular new composite method
Our article “Consistent structures and interactions by density functional theory with small basis sets for large molecules” is among the most read papers of J. Chem. Phys. in 2015. We have implemented the PBEh-3c composite method in the current version
ICE10: From low to high pressure ice
J. Chem. Phys. has highlighted our article “Benchmarking DFT and Semiempirical Methods on Structures and Lattice Energies for Ten Ice Polymorphs” as most innovative and influential in the field of chemical physics 2015 (JCP Editors’ Choice for 2015). That means
Prediction and Calculation of Crystal Structures
Our article “Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction” in the Topics of Current Chemistry book “Prediction and Calculation of Crystal Structures” has been downloaded over 1,000 times. Previously, it has been mentioned by the
Perspective is open access
The perspective Low-cost quantum chemical methods for noncovalent interactions is open access via the ACS AuthorChoice.
