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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

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