Publications de Hofmann au CRS4



Auteur(s):
Mot(s) du titre:
Equipe: Année: ou entre et

Formats d'affichage:

Recherche avancée

Cacher le menu de recherche Format standard Votre sélection


Afficher toute la liste (70 publications) Download the selection
1   2 .. 4

Publications en 2023
Peer-reviewed publications in International Journals
[2-HK23]
A general force field by machine learning on experimental crystal structures. Calculations of intermolecular Gibbs energy with FlexCryst
Detlef W.M. Hofmann, Liudmila Kuleshova
Acta Crystallographica Section A International Union of Crystallography pages 132-144 vol. A79 - 2023
issn: 2053-2733  doi: 10.1107/S2053273323000268
 
Publications en 2022
Books and Book Chapters
[1-HK22]
Data mining. I. Machine learning in crystallography
Detlef W.M. Hofmann, Liudmila Kuleshova
International Tables for Crystallography (2021). Vol. C, International Union of Crystallography - 2022
 
Publications en 2021
Peer-reviewed publications in International Journals
[2-HK21]
Lattice Energies of all known Crystal Structures
Detlef W.M. Hofmann, Liudmila Kuleshova
Zeitschrift fuer Kristallographie Walter de Gruyter GmbH, Berlin/Boston pages 50 vol. 41 - 2021
issn: 0930-486X
isbn: 978-3-11-074007-3
Peer-reviewed publications in international events
[4-HOF21]
Derivation of a universal Force Field for Organic and Organometallics by Data Mining on all known Crystal Structures, its Validation and some Applications.
Detlef W.M. Hofmann
ACS Spring 2021 American Chemical Society (ACS) - 2021
[4-HK21]
Machine Learning on Experimental Crystal Structures to parameterize Models of the Gibbs Energy in Computational Crystallography
Detlef W.M. Hofmann, Liudmila Kuleshova
Twenty-Fifth Congress and General Assembly of the International Union of Crystallography International Union of Crystallography - 2021
 
Publications en 2020
Books and Book Chapters
[1-HK20]
International Tables for Crystallography, Volume C: Mathematical, physical and chemical tables
Detlef W.M. Hofmann, Liudmila Kuleshova
Wiley, chap. data mining and machine learning in crystallography., pages accepted International Tables for Crystallography - 2020
Peer-reviewed publications in International Journals
[2-PSD20]
Effect of Flourination on the Crystal and Electronic Structure of Organometallic Cyclopentadienyl-Phenyldiamino-Cobalt Complexes
Luca Pilia, Yoshiaki Shuku, Simon Dalgleish, Detlef W.M. Hofmann, Nicola Melis, Kunio Awaga, Neil Robertson
Journal of Crystal Growth & Design - 2020  doi: 0.1016/j.jorganchem.2020.121277
[2-HK20]
Crystal Structure Engineering with FlexCryst by Visualization of the Intermolecular Interactions
Detlef W.M. Hofmann, Liudmila Kuleshova
Zeitschrift fuer Kristallographie vol. 40, Supplement - 2020
Peer-reviewed publications in international events
[4-HK20]
Crystal Structure Engineering with FlexCryst by Visualization of the Intermolecular Interactions
Detlef W.M. Hofmann, Liudmila Kuleshova
Annual Meeting of the German Crystallographic Society (DGK) De Gruyter - 2020  doi: doi.org/10.1515/9783110740172
 
Publications en 2019
Peer-reviewed publications in international events
[4-KH19]
Data Mining Force Field: Crystal Properties Estimation and Screening for Polymorphs, Cocrystals and Salts
Liudmila Kuleshova, Detlef W.M. Hofmann
DGK 27th Annual Meeting of the German Crystallographic Society - 2019
[4-HOF19]
Prediction of Phase Transitions by Data Mining via temperature-dependent Force Field
Detlef W.M. Hofmann
DGK 27th Annual Meeting of the German Crystallographic Society - march 2019
Various talks, works and publications
[6-HOF19]
Molecular Modeling with FlexCryst
Detlef W.M. Hofmann
- 2019
 
Publications en 2018
Peer-reviewed publications in International Journals
[2-FHM18]
Controlled usage of H/D-exchange to circumvent concomitant polymorphs of ROY
Jacqueline Falk, Detlef W.M. Hofmann, Klaus Merz
IUCrJ - 2018
issn: 2052-2525  doi: 10.1107/S20522525
[2-HK18]
Phase diagram prediction by data mining via temperature-dependent force fields
Detlef W.M. Hofmann, Liudmila Kuleshova
Acta Crystallographica Section A International Union of Crystallography pages E120--E121 vol. 74 - 2018
[2-HK18]
Empirical Temperature-dependent Intermolecular Potentials Determined by Data Mining from Crystal Data
Detlef W.M. Hofmann, Liudmila Kuleshova
Chemical Physics Letters Elsvier pages 115--224 vol. 699 - may 2018  doi: 10.1016/j.cplett.2018.03.053
Peer-reviewed publications in international events
[4-HK18]
Phase Diagram Prediction by Data Mining via temperature-dependent Force Fields
Detlef W.M. Hofmann, Liudmila Kuleshova
31th European Crystallographic Meeting - 2018
 
Publications en 2017
Peer-reviewed publications in International Journals
[2-EMH17]
Deuterium shifts the equilibrium: How heavy water can influence organic multicomponent crystal formation
Dennis Enkelmann, Klaus Merz, Detlef W.M. Hofmann
Crystal Growth & Design American Chemical Society - july 2017  doi: 10.1021/acs.cgd.7b00654
Peer-reviewed publications in international events
[4-HOF17]
From Crystals by Data Mining to Molecular Modeling
Detlef W.M. Hofmann
53rd Symposium on Theoretical Chemistry 2017: Arbeitsgemeinschaft Theoretische Chemie (AGTC) - august 2017
[4-KH17]
Virtual Cocrystals screening with Data Mining Force Field
Liudmila Kuleshova, Detlef W.M. Hofmann
53rd Symposium on Theoretical Chemistry 2017: Arbeitsgemeinschaft Theoretische Chemie (AGTC) - august 2017
 
Publications en 2016
Peer-reviewed publications in International Journals
[2-RCA16]
Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods
Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Detlef W.M. Hofmann, Liudmila Kuleshova, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials International Union of Crystallography pages 439--459 vol. 72 num. 4 - 2016  doi: 10.1107/S2052520616007447

Afficher toute la liste (70 publications) Download the selection
1   2 .. 4