CRS4

Publications de Hofmann au CRS4


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Publications en 2012
Peer-reviewed publications in international events
[4-HHK12] [Add to your selection]
Fast estimation of the free energy of synthons by data mining
Detlef W.M. Hofmann, Franziska Hofmann, Liudmila Kuleshova
International Symposium 'Small Molecules in Interactions' Ruhr-University Bochum - march 2012
Various talks, works and publications
[6-VHP12] [Add to your selection]
Metodo per determinare valori di proprietà molecolari
Maria Valentini, Detlef W.M. Hofmann, Enrico Pieroni
Italian Patent Deposit - MI2012A001457 30/08/2012 - - august 2012
[5-HOF12] [Add to your selection]
Data Mining in Chemistry exemplified for Crystal Structure Prediction [Download TXT version]
Detlef W.M. Hofmann
Collana seminari interni 2012 num. 20120516 - may 2012
 
Publications en 2011
Peer-reviewed publications in International Journals
[2-HKS11] [Add to your selection]
Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test
Detlef W.M. Hofmann, Liudmila Kuleshova, Harold A. Scheraga, Graeme M. Day, David A. Bradwell, Bouke P. Van Eijck, Franziska Hofmann, Marcus A. Neumann, Jacco Van De Streek, Sarah L. Price, Elisabetta Venuti, Julio C. Facelli, Yelena A. Arnautova, Stephan X. M. Boerrigter, Panagiotis G. Karamertzanis, Frank J. J. Leusen
Acta Crystallographica Section B International Union of Crystallography pages 535–551 vol. 67 - 2011
issn: 0108-7681  doi: 10.1107/S0108768111042868
[2-CDK11] [Add to your selection]
A powerful computational crystallography method to study ice polymorphism
Marco Cogoni, Bruno D'Aguanno, Liudmila Kuleshova, Detlef W.M. Hofmann
J. Chem. Phys. pages 204506 (1--10) vol. 134 - january 2011  doi: 10.1063/1.3593200
Peer-reviewed publications in international events
[4-HKH11] [Add to your selection]
Data Base driven Crystal Structure Prediction with fine-tuned Force Fields
Detlef W.M. Hofmann, Liudmila Kuleshova, Franziska Hofmann
Joint Meeting DGK, DMG, ÖMG 'Crystals, Minerals and Materials' (Salzburg, Austria 2011) Oldenbourg Verlag Annual Conference Series pages 16 DGK, DMG, ÖMG - 2011
[4-KH11] [Add to your selection]
Crystal structure prediction as tool for crystal engineering of co-crystals. The prediction of free lattice energies and its effect on thermodynamic properties, e.g. solubility
Liudmila Kuleshova, Detlef W.M. Hofmann
Joint Meeting DGK, DMG, ÖMG 'Crystals, Minerals and Materials' (Salzburg, Austria 2011) Oldenbourg Verlag Annual Conference Series pages 15 DGK, DMG, ÖMG - 2011
Various talks, works and publications
[6-HOF11] [Add to your selection]
Data driven Molecular Modeling exemplified for Crystal Structure Prediction and Water
Detlef W.M. Hofmann
Oral Presentation - 5. Workshop Forschergruppe 618 'Aggregation mit präzisen Methoden verstehen - Experiment und Theorie im Wechselspiel' - february 2011
 
Publications en 2010
Peer-reviewed publications in International Journals
[2-HCK10] [Add to your selection]
Temperature and pressure in computational crystallography: a case study of ice [Download PDF version]
Detlef W.M. Hofmann, Marco Cogoni, Liudmila Kuleshova, Bruno D'Aguanno
Acta Crystallographica Section A pages s74--s75 vol. A66 - 2010
[2-HKD10] [Add to your selection]
Theoretical simulations of proton conductivity: basic principles of the proton conductor
Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno
J. Power Sources pages 7743--7750 vol. 195 - 2010
Peer-reviewed publications in international events
[4-HKC10] [Add to your selection]
Temperature and pressure in computational crystallography: a case study of ice
Detlef W.M. Hofmann, Liudmila Kuleshova, Marco Cogoni, Bruno D'Aguanno
26 th European C rystallographic Meeting International Union of Crystallography - 2010
Contractual reports
[7-HKD10] [Add to your selection]
Theoretical simulations of proton conductivity: basic priciples of the proton conductor
Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno
CRS4, Center for Advanced Studies, Research and Development in Sardinia Cagliari, Italy num. 10/88 techreport - august 2010
 
Publications en 2009
Books and Book Chapters
[1-HK09] [Add to your selection]
Data mining in crystallography [Download PDF version]
Detlef W.M. Hofmann, Liudmila Kuleshova
Springer Verlag, chap. Preface, pages ix--xii Structure and Bonding Heidelberg vol. 134 inbook - 2009
[1-HOF09] [Add to your selection]
Data mining in organic crystallography
Detlef W.M. Hofmann
Springer Verlag, chap. Data Mining in Organic Crystallography, pages 89--135 Structure and Bonding Heidelberg vol. 134 inbook - 2009
[1-HK09] [Add to your selection]
Data mining in crystallography
Detlef W.M. Hofmann, Liudmila Kuleshova
Springer Verlag Structure and Bonding Heidelberg vol. 134 - 2009
isbn: 978-3-642-04758-9
[1-HK09] [Add to your selection]
Data mining in crystallography
Detlef W.M. Hofmann, Liudmila Kuleshova
Springer Verlag Structure and Bonding Heidelberg vol. 134 - 2009
isbn: 978-3-642-04759-6
[1-DHK09] [Add to your selection]
Encyclopedia of electrochemical power sources
Bruno D'Aguanno, Detlef W.M. Hofmann, Liudmila Kuleshova, Lorenzo Pisani
Elsevier, chap. Basics: Modeling of Membranes, pages vol. 1-5 inbook - 2009
Peer-reviewed publications in International Journals
[2-HKD09] [Add to your selection]
Investigation of water structure in nafion membranes by infrared spectroscopy and molecular dynamics simulation
Detlef W.M. Hofmann, Liudmila Kuleshova, Bruno D'Aguanno, Vito Di Noto, Enrico Negro, Fosca Conti, Michele Vittadello
Journal of Physical Chemistry B pages 632--639 vol. 113 num. 3 - 2009
[2-HKH09] [Add to your selection]
Cluster analysis and completeness of crystal structure generation
Detlef W.M. Hofmann, Liudmila Kuleshova, Franziska Hofmann, Bruno D'Aguanno
Chemical Physics Letters pages 149--155 vol. 475 - 2009
[2-DCC09] [Add to your selection]
Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test
Graeme M. Day, Timothy G. Cooper, Aurora J. Cruz-Cabeza, Katarzyna E. Hejczyk, Herman L. Ammon, Stephan X. M. Boerrigter, Jeffrey S. Tan, Raffaele G. Della Valle, Elisabetta Venuti, Jovan Jose, Shridhar R. Gadre, Gautam R. Desiraju, Tejender S. Thakur, Bouke P. Van Eijck, Julio C. Facelli, H Victor E. Bazterra, Marta B. Ferraro, Detlef W.M. Hofmann, Marcus A. Neumann, Frank J. J. Leusen, John Kendrick, Sarah L. Price, Alston J. Misquitta, Panagiotis G. Karamertzanis, Gareth W. A. Welch, Harold A. Scheraga, Yelena A. Arnautova, Martin U. Schmidt, Jacco Van De Streek, Alexandra K. Wolf, Bernd Schweizer
Acta Crystallographica Section B pages 107--125 vol. 65 - 2009

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