Work

Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal

Year: 2020

Type: article

Source: Journal of Molecular Structure

DOI: 10.1016/j.molstruc.2020.127934

Authors: Erna K. Wieduwilt, Giovanni Macetti, Lorraine A. Malaspina, Dylan Jayatilaka, Simon Grabowsky, Alessandro Genoni

Institutions: Centre National de la Recherche Scientifique, Laboratoire de Physique et Chimie Théoriques, Université de Lorraine, University of Bremen, The University of Western Australia, University of Bern

Language: English

Topic: Crystal structures of chemical compounds

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: bronze

Funders: Deutsche Forschungsgemeinschaft, Agence Nationale de la Recherche

Award: Original Scalable Quantum Mechanical Strategies to Refine High-Resolution Crystallographic Structures of Macromolecules

OpenAlex ID: W3008238807

FWCI: 3.117

Cites: 94

Cited by: 31

Related to: 10