P U B L I C A T I O N S and S O F T W A R E
P U B L I C A T I O N S and S O F T W A R E
P U B L I C A T I O N S and S O F T W A R E
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
P U B L I C A T I O N S <strong>and</strong> S O F T W A R E<br />
Dr. Axel Drefahl<br />
E-mail: axeleratio@gmail.com<br />
December 2011<br />
H<strong>and</strong>book<br />
M. Reinhard <strong>and</strong> A. Drefahl<br />
H<strong>and</strong>book for Estimating Physicochemical Properties of Organic Compounds.<br />
John Wiley & Sons, Inc.: New York, 1999. ISBN 0-471-17264-2.<br />
Articles in Journals <strong>and</strong> Proceedings<br />
A. Drefahl<br />
CurlySMILES: a chemical language to customize <strong>and</strong> annotate encodings of molecular <strong>and</strong><br />
nanodevice structures. J. Cheminf. 2011, 3:1. DOI: 10.1186/1758-2946-3-1<br />
Additional File 1: http://www.jcheminf.com/content/3/1/1/additional/<br />
A. Drefahl<br />
Extraction <strong>and</strong> application of environmentally relevant information from the ThermoML<br />
archive. 21st International Conference on Informatics for Environmental Protection September 12-14,<br />
2007, Warsaw, Pol<strong>and</strong>. Pages 71 to 78 in Volume 1: Plenary <strong>and</strong> session papers. Shaker Verlag<br />
GmbH, D-52018 Aachen. PDF.<br />
A. Drefahl<br />
Quantitative property-property relationships (QPPRs) amd molecular-similarity methods for<br />
estimating flash points of Si-organic <strong>and</strong> Ge-organic compounds. Proceedings of the iEMSs Third<br />
Biennial Meeting, “Summit on Environmental Modelling <strong>and</strong> Software.” International Environmental<br />
Modelling <strong>and</strong> Software Society, University of Vermont, Burlington, USA, July 2006. PDF.<br />
A. Drefahl<br />
Monte Carlo Simulation in Surfactant <strong>and</strong> Polymer Chemistry. Invited review article for a<br />
monograph “Some Aspects of Mathematical Chemistry” proposed by Prof. Dr. R. K. Mohanty (see<br />
details in article preface) at the First Indo-US Workshop on Mathematical Chemistry, January 9-13,<br />
1998, at the Visva-Bharati University in Santiniketan, West Bengal, India. PDF.<br />
A. Drefahl, O. Seidel <strong>and</strong> H.-J. Mögel<br />
Nanosystem similarity: modeling <strong>and</strong> comparison of amphiphilic monolayers adsorbed on<br />
nanorough surfaces. J. Chem. Inf. Comput. Sci. 1998, 38, 1223-1231. DOI: 10.1021/ci980062x<br />
A. Drefahl, O. Seidel <strong>and</strong> H.-J. Mögel<br />
Monolayer properties of amphiphilic molecules supported on nano-rough surfaces: a Monte<br />
Carlo study. Thin Solid Films 1998, 327-329, pp. 850-853. DOI: 10.1016/S0040-6090(98)00776-7<br />
A. Drefahl, M. Wahab, P. Schiller <strong>and</strong> H.-J. Mögel
A Monte Carlo study of bilayer formation in a lattice model. Thin Solid Films 1998, 327-329, pp.<br />
846-849. DOI: 10.1016/S0040-6090(98)00775-5<br />
A. Drefahl <strong>and</strong> M. Reinhard<br />
Similarity-based search <strong>and</strong> evaluation of environmentally relevant properties for organic<br />
compounds in combination with the group contribution approach. J. Chem. Inf. Comput. Sci.<br />
1998, 33, 886-895. DOI: 10.1021/ci00016a011<br />
Reports <strong>and</strong> documentations<br />
U. Reimer, O. Seidel, A. Drefahl <strong>and</strong> H.-J. Mögel<br />
Monte-Carlo-Simulation selbstorganisierter Tensidschichten an Festkörperoberflächen.<br />
Freiberger Forschungshefte: A 841 Grundstoff-Verfahrenstechnik 253-256: Freiberg, 1998.<br />
H.-J. Mögel, A. Drefahl <strong>and</strong> O. Seidel<br />
Theorie der Struktur und Wechselwirkungen von auf mikrorauhen und heterogenen Flächen<br />
adsorbierten Monoschichten. Arbeits- und Erbebnisbericht 07/1995-06/1998<br />
(Sonderforschungsbereich 285) TU Bergakademie Freiberg: Freiberg, 1998.<br />
E. A. Vik, J. D. Berg, S. Bakke, B. Nesgaard, M. Reinhard, A. Drefahl <strong>and</strong> R. Aeschimann<br />
Development of a Chemical Screening Protocol to Minimize Environmental Impact of Oil<br />
Production Chemicals Used Offshore. ChemNorth Se Final Report, CNRD 21-1, Aquateam –<br />
Norwegian Water Technology Centre, Oslo 1992.<br />
I. Ugi, M. Wochner <strong>and</strong> A. Drefahl<br />
Computergestützte Operationalisierung, Überprüfung und Weiterentwicklung von Verfahren<br />
zur Abschätzung des chemischen und toxikologischen Verhaltens chemischer Stoffe unter<br />
Verwendung von Strukturparametern, B<strong>and</strong> II: QSAR-Literatur, Daten und Modelle.<br />
UFOPLAN-Nr. 106 04 019: Umweltbundesamt, Bismarckplatz 1, 1000 Berlin 33 (now 14193 Berlin),<br />
1987.<br />
A. Drefahl<br />
A repository of undisclosed reports, recipes <strong>and</strong> related documentations at Owens Technology on<br />
comparative patent reviewing, the preparation of precursor solutions, surface etchants <strong>and</strong> specialized<br />
semiconductor polishing <strong>and</strong> cleaning preparations, 2001-2010.
Dissertations<br />
Diploma thesis: Infrarotspektroskopische Untersuchung des Zerfalls von Peroxiden bei hohen<br />
Drücken und erhöhten Temperaturen (Study of the decomposition of peroxides at high pressures<br />
<strong>and</strong> elevated temperatures using infrared spectroscopy ). Institute of Physical/Technical Chemistry<br />
(chair: Prof. Dr. M. Buback), Georg-August University, Göttingen, Germany, 1984.<br />
Ph.D. thesis: Modellentwicklungen zur Vorhersage des Umweltverhaltens organischer<br />
Verbindungen auf der Basis compoutergestützter Struktur/Eigenschafts-Transformationen<br />
(Model development for the prediction of the environmental behavior of organic compounds using<br />
structure/property transformations). Institute of Organic Chemistry I (chair: Prof. Dr. I. Ugi), Technical<br />
University of Munich, Germany, 1988.<br />
Selected presentations<br />
One-day seminar with the title Computer-Aided Estimation of Physocochemical Properties of<br />
Organic Compounds for Environmental Risk Analysis, Fate <strong>and</strong> Transport Studies, <strong>and</strong> Water<br />
Treatment, presented on Tuesday, April 6 at the HAZMACON 1993 in San Jose, California along<br />
with an instructive h<strong>and</strong>s-on computer session for the participants.<br />
Oral presentation with the title Nanosystem Similarity: Modeling <strong>and</strong> Comparison of Amphiphilic<br />
Monlayers Adsorbed on Nano-Rough Surfaces, presented at the First Indo-US Workshop on<br />
Mathematical Chemistry, January 9-13, 1998, at the Visva-Bharati University in Santiniketan, West<br />
Bengal, India.<br />
Oral presentation with the title Modeling proteins at interfaces: An off-lattice Monte Carlo<br />
approach, presented at the Second Indo-US Workshop on Mathematical Chemistry, May 30 – June 3,<br />
2000, at the University of Minnesota, Duluth, Minnesota, USA.<br />
Poster with the title Chemoinformatics of Ionic Liquids, presented at the 4 th German Conference on<br />
Chemoinformatics during Nov. 9-11, 2008 in Goslar, Germany<br />
[http://www.axeleratio.com/axel/CIC2008PosterBrochureVersion.pdf].<br />
Invited talk entitled Ionic liquids <strong>and</strong> solids: open-access data, modeling <strong>and</strong> design, given at the<br />
University of Nevada, Reno, on December 5, 2008<br />
[http://www.axeleratio.com/axel/UNR2008IonicLiquids.pdf].<br />
CurlySMILES documentation, examples <strong>and</strong> download site<br />
The CurlySMILES Project [http://www.axeleratio.com/csm/proj/main.htm].<br />
CurlySMILES, a chemical Language [http://www.axeleratio.com/csm/proj/language.htm].<br />
Encoding examples of CurlySMILES notations [http://www.axeleratio.com/csm/proj/examples.htm].<br />
CurlySMILES Python Package [http://www.axeleratio.com/csm/py/code/downloads.htm].
Change language