Tag: Non-Covalent Interaction

Psi-k Highlight of the Week

Our article “Simplified DFT methods for consistent structures and energies of large systems” has appeared as Psi-k Scientific Highlight of the month. While many-body electronic structure methods become affordable for single-point energies, we see DFT as an irreplaceable tool for

Tagged with: , , , , , , ,

water at molecular scale

A great meeting just takes place at the National Graphene Institute in Manchester. We discuss the interaction of water in various phases, interfaces, and nano-confinement. Aside from impressive experimental analysis, Andrea Zen and I contributed to the theoretical understanding of

Tagged with: , , ,

Surprisingly affordable QMC

Our recent work on “surprisingly affordable” quantum Monte-Carlo for molecular crystals has been published: Proc. Natl. Acad. Sci. U.S.A, 2018, 115, 1724. PNAS Significance statement: “Computational approaches based on the fundamental laws of quantum mechanics are now integral to almost

Tagged with: , , , ,

Quantum chemistry meets semi-classical potentials

Our new composite electronic structure methods is published and has been selected as JCP editor’s pick: J. Chem. Phys. 2018, 148, 064104. B97-3c combines a well-established density functional evaluated in compact orbital expansions with correction potentials yielding excellent molecular and

Tagged with: , , , ,

ACS editors choice

Our article on “Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation” has been chosen as ACS Editors’ Choice. We show how different crystal packings in racemic and enentiopure crystals lead to different thermodynamic stabilities. This can possibly

Tagged with: , , , ,

100 citations in 1 year

Our chemical review on “Dispersion-corrected mean field electronic structure methods” published last year in the “Noncovalent interaction” special issue received a lot of attention. According to the google scholar database our article was cited over 100 times within one year

Tagged with: , , , ,

Screened exchange hybrid HSE-3c

TOC graphic HSE manuscript

A new composite electronic structure method has been proposed in my recent PCCP communication: The HSE-3c density functional based method combines the excellent results of PBEh-3c with the numerical robust screened exchange treatment based on the Henderson-Janesko-Scuseria exchange hole model.

Tagged with: , , , , ,

ICE10: From low to high pressure ice

Ice, Polymorphism, Non-Covalent Interaction, London dispersion Correction, Density Functionals

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

Tagged with: , , , ,

Perspective is open access

Non-Covalent Interaction, Dispersion Correction, Semiempirical MO, Organic Crystals, Supramolecular Complexes

The perspective Low-cost quantum chemical methods for noncovalent interactions is open access via the ACS AuthorChoice.

Tagged with: , , , ,