Publications de Hofmann au CRS4

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]

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]

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]

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]

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]

Temperature and pressure in computational crystallography: a case study of ice

Detlef W.M. Hofmann, Marco Cogoni, Liudmila Kuleshova, Bruno D'Aguanno

Acta Crystallographica Section A pages s74--s75 vol. A66 - 2010

[2-HKD10]

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]

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]

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]

Data mining in crystallography

Detlef W.M. Hofmann, Liudmila Kuleshova

Springer Verlag, chap. Preface, pages ix--xii Structure and Bonding Heidelberg vol. 134 inbook - 2009

[1-HOF09]

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]

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]

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]

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]

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]

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]

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

Various talks, works and publications

[6-PVH09]

What kind of atoms are there? natural atomic types from pdb and their relevance for structural modeling

Enrico Pieroni, Maria Valentini, Detlef W.M. Hofmann

Poster presented at the ISMB/ECCB conference, June 27 - July 2, Stockholm, Sweden - 2009

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