Publication

Minimizing Density Functional Failures for Non-covalent Interactions beyond van der Waals Complexes

Related publications (178)

About
Privacy
Disclaimer

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Minimizing Density Functional Failures for Non-covalent Interactions beyond van der Waals Complexes

Graph Chatbot

Chat with Graph Search

Ab initio-driven trajectory-based nuclear quantum dynamics in phase space

Accelerated bacterial inactivation obtained by HIPIMS sputtering on low cost surfaces with concomitant reduction in the metal/semiconductor content

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

Two-dimensional short-range interacting attractive and repulsive Fermi gases at zero temperature

Position-Dependent Extension of π-Conjugation in D-π-A Dye Sensitizers and the Impact on the Charge-Transfer Properties

Exploring the Limits of DFT for Interaction Energies of Molecular Precursors to Organic Electronics

Understanding and Minimizing Density Functional Failures Using Dispersion Corrections

Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?

Structure and dynamics of liquid water from ab initio molecular dynamics - Comparison of BLYP, PBE and revPBE density functionals with and without van der Waals corrections

Exploiting Ligand-Protein Conjugates to Monitor Ligand-Receptor Interactions