Drug Discovery Laboratory (Norway)

output

20182025

most citedRapid and accurate molecular deprotonation energies from quantum alchemy

27 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

A. G. Ghezeljehmeidan1 · h 3
D. Alfé1 · h 60
E. Chiavazzo1 · h 33
E. Kanoulas1 · h 41
Fabian O. von Rohr1
G. Blesio1 · h 5
G. F. von Rudorff1 · h 14
G. Pizzi1 · h 28
G. Trezza1 · h 6
Ilya Safro1 · h 26
J. Mravlje1 · h 25
Junfeng Qiao1 · h 14

collaborating institutions

Centre de Physique ThéoriqueFR1 paper
Centre National de la Recherche ScientifiqueFR1 paper
Clemson UniversityUS1 paper
Collège de FranceFR1 paper
Delft University of TechnologyNL1 paper
Discovery CentreCA1 paper
École PolytechniqueFR1 paper
École Polytechnique Fédérale de LausanneCH1 paper
Graz University of TechnologyAT1 paper
Istituto Nazionale di Fisica Nucleare, Sezione di NapoliIT1 paper
Jožef Stefan InstituteSI1 paper
London Centre for NanotechnologyGB1 paper

Showing 2019Show all

1 paper · 1 filter

physics.chem-ph2019★ 27 cited

Rapid and accurate molecular deprotonation energies from quantum alchemy

Guido Falk von Rudorff, O. Anatole von Lilienfeld

We assess the applicability of Alchemical Perturbation Density Functional Theory (APDFT) for quickly and accurately estimating deprotonation energies. We have considered all possib…